lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1CC2CCCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: URMGLCMETFBNDV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIKey: PVUAPWNVLXKZKG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): C=CCN1C2CCCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIKey: WLYRPZMYTPWHMM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(CNc3ccc4[nH]ccc4c3)cc1)C2
InChIKey: UZLRAURTWLGLEO-NUVMXGFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 11.25 nM (pChEMBL 7.949999809265137)
Descriptors: MW 593.77, ALogP 6.95, HBA 6, HBD 3, PSA 78.98, QED 0.12
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(F)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: DZVDATRQGIXTIV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.38, ALogP 5.09, HBA 4, HBD 3, PSA 74.35, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1cccc(C#Cc2ccccc2)c1)c1ccccc1
InChIKey: JBFJRTPVUFETBR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 6, HBA 1, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): Cc1c(CNC(=O)c2ccc3ccccc3c2)c(C)[n+]2c(c1CNC(=O)c1ccc3ccccc3c1)CCC2.[Cl-]
InChIKey: FGEQIUOGRAJJKF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.65, ALogP 5.7, HBA 2, HBD 2, PSA 62.08, QED 0.29
Compound (SMILES): Cc1c(CNC(=O)c2ccc(-c3ccccc3)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(-c3ccccc3)cc1)CCC2.[Cl-]
InChIKey: JMGUKQCPSYFIJN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 566.73, ALogP 6.73, HBA 2, HBD 2, PSA 62.08, QED 0.2
Compound (SMILES): Cc1c(CNC(=O)c2ccc(C3CCCCC3)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(C3CCCCC3)cc1)CCC2.[Cl-]
InChIKey: QVWXJSGKTZHBQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 578.82, ALogP 7.49, HBA 2, HBD 2, PSA 62.08, QED 0.27
Compound (SMILES): Cc1c(CNC(=O)c2ccc(C(C)(C)C)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(C(C)(C)C)cc1)CCC2.[Cl-]
InChIKey: SDERWQYXWDSXGD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 526.75, ALogP 5.99, HBA 2, HBD 2, PSA 62.08, QED 0.39
Compound (SMILES): Cc1c(CNC(=O)c2ccc(C(C)C)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(C(C)C)cc1)CCC2.[Cl-]
InChIKey: FEKRPEQQKJDIJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 498.69, ALogP 5.64, HBA 2, HBD 2, PSA 62.08, QED 0.39
Compound (SMILES): Cc1c(CNC(=O)c2ccc(Br)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(Br)cc1)CCC2.[Cl-]
InChIKey: PRFORHYCHNFDOQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 572.32, ALogP 4.92, HBA 2, HBD 2, PSA 62.08, QED 0.41
Compound (SMILES): Cc1c(CNC(=O)c2ccc(Cl)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(Cl)cc1)CCC2.[Cl-]
InChIKey: AQMCDAYVDQDHDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 483.42, ALogP 4.7, HBA 2, HBD 2, PSA 62.08, QED 0.5
Compound (SMILES): Cc1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)[n+]2c(c1CNC(=O)c1ccc([N+](=O)[O-])cc1)CCC2.[Cl-]
InChIKey: GNCHIFLNTHMBKS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 504.52, ALogP 3.21, HBA 6, HBD 2, PSA 148.36, QED 0.27
Compound (SMILES): Cc1c(CNC(=O)c2ccc(F)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(F)cc1)CCC2.[Cl-]
InChIKey: QQOISAUQIQSKQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 450.51, ALogP 3.68, HBA 2, HBD 2, PSA 62.08, QED 0.56
Compound (SMILES): CSc1ccc(C(=O)NCc2c(C)c(CNC(=O)c3ccc(SC)cc3)c3[n+](c2C)CCC3)cc1.[Cl-]
InChIKey: KDQWIIKQMXSILQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 506.72, ALogP 4.84, HBA 4, HBD 2, PSA 62.08, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCc2c(C)c(CNC(=O)c3ccc(OC)cc3)c3[n+](c2C)CCC3)cc1.[Cl-]
InChIKey: HFCAZXREXWMNBQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 474.58, ALogP 3.41, HBA 4, HBD 2, PSA 80.54, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)NCc2c(C)c(CNC(=O)c3ccc(CC)cc3)c3[n+](c2C)CCC3)cc1.[Cl-]
InChIKey: PYHPGNLTAYISQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 470.64, ALogP 4.52, HBA 2, HBD 2, PSA 62.08, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NCc2c(C)c(CNC(=O)c3ccc(C)cc3)c3[n+](c2C)CCC3)cc1.[Cl-]
InChIKey: WGPPRUSEPSMLLP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 442.58, ALogP 4.01, HBA 2, HBD 2, PSA 62.08, QED 0.57
Compound (SMILES): Cc1c(CNC(=O)c2ccccc2)c(C)[n+]2c(c1CNC(=O)c1ccccc1)CCC2.[Cl-]
InChIKey: REIXNGVBIQDRAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of CCL5-induced calcium mobilization after 1 hr
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.53, ALogP 3.4, HBA 2, HBD 2, PSA 62.08, QED 0.61
Compound (SMILES): O=c1ccoc2cc(O)cc(O)c12
InChIKey: NYCXYKOXLNBYID-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: PIZVTBZIIDCETJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.23, ALogP 3.3, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CC1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CC1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: SIZSYSCZGKCDPI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 421.81, ALogP 4.23, HBA 5, HBD 0, PSA 63.91, QED 0.62
Compound (SMILES): CC1c2nnc(-c3ccc(F)cc3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: LFIVNQALZJXDAJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.81, ALogP 4.97, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CC1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CC1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: UJTOQBQDAYTWPS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.81, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): CC1CN(C(=O)c2cccc(Cl)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21
InChIKey: HZFBDSBFUYCNMB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 405.26, ALogP 4.61, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21
InChIKey: YGLDZWHUAGAZTE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 438.81, ALogP 4.97, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CC1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIKey: BEOVYTUZTURCQK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.36, ALogP 3.72, HBA 5, HBD 0, PSA 63.91, QED 0.61
Compound (SMILES): CC1c2nnc(-c3cnccn3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZAJVOXZSUBHRRY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.8, ALogP 3.62, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): CC1Cn2c(nnc2-c2ccccc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: HJXDJVUZQAGWAO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 387.27, ALogP 4.3, HBA 4, HBD 0, PSA 51.02, QED 0.66
Compound (SMILES): CC1Cn2c(nnc2-c2ccccc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZBWWENBLBXGTGG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.82, ALogP 4.66, HBA 4, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): C[C@@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): C[C@@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc3[nH]ccc3c1)C2
InChIKey: HNFSPEBZTVFBFK-VZPHFUHGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 11.53 nM (pChEMBL 7.940000057220459)
Descriptors: MW 488.63, ALogP 5.34, HBA 5, HBD 2, PSA 66.95, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCC(=O)Nc1ccc3[nH]ccc3c1)C2
InChIKey: WIPCMJXSXVWXKA-UUOHFWCXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 14.83 nM (pChEMBL 7.829999923706055)
Descriptors: MW 501.63, ALogP 4.9, HBA 5, HBD 3, PSA 86.82, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: OADACFOUZJRVTL-OBXBIWFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 93.97 nM (pChEMBL 7.03000020980835)
Descriptors: MW 587.72, ALogP 4.16, HBA 7, HBD 3, PSA 113.12, QED 0.18
Compound (SMILES): C=CCNC(=S)N1CC[C@@]23C=C[C@@H](O)C[C@@H]2Oc2c(OC)cc(Br)c(c23)C1
InChIKey: ZNRAFHXNMAXNJQ-QROBEVECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 451.39, ALogP 3.04, HBA 4, HBD 2, PSA 53.96, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCNC2
InChIKey: AIXQQSTVOSFSMO-FFSVYQOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.33, ALogP 1.51, HBA 4, HBD 2, PSA 50.72, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(CCN1CCOCC1)C2
InChIKey: CTODECATIBHXOG-LZNRXBQRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 386.49, ALogP 1.55, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(CC=C(C)C)C2
InChIKey: DSOYYOKONVUEPF-MMOPVJDHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.45, ALogP 3.19, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(Cc1ccc(Br)cc1)C2
InChIKey: URQINEVTSBSJOX-RFWXGWTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 442.35, ALogP 4.18, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)c1ccccc1)C2
InChIKey: FWWZVTDISJWUDM-LTMIRXACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 377.44, ALogP 3.06, HBA 4, HBD 1, PSA 59, QED 0.82
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC(C)C(=O)c1ccc(C)cc1)C2
InChIKey: UMARMBAQEGJZMU-QBYLTWDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.55, ALogP 4.05, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)CN1CCCCC1)C2
InChIKey: DZRBZKLNNGMBSH-LTMIRXACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.5, ALogP 2.23, HBA 5, HBD 1, PSA 62.24, QED 0.79
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)CCN1CCCC1)C2
InChIKey: XOHIHJCFTLRPCY-LTMIRXACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.5, ALogP 2.23, HBA 5, HBD 1, PSA 62.24, QED 0.79
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)CCc1cccc(Nc3c(Cl)cccc3Cl)c1)C2
InChIKey: UZOCMECIBOSAJC-XHTHIGMCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.5, ALogP 6.43, HBA 5, HBD 2, PSA 71.03, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC(C)c1cccc(Oc3ccccc3)c1)C2
InChIKey: GSWMEUVFODYSCE-HGVLZGNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.61, ALogP 5.82, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(Cc1ccc(Br)cc1)C2
InChIKey: URQINEVTSBSJOX-LEDOBFOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.35, ALogP 4.18, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): CCOC(=O)CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: KYURJDJJMWDKRV-UVFQYZLESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.42, ALogP 1.78, HBA 6, HBD 1, PSA 68.23, QED 0.65
Compound (SMILES): CCOC(=O)CCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: XRIDPWWRSKCXEW-WJPUGNRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.45, ALogP 2.17, HBA 6, HBD 1, PSA 68.23, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)CN1CCOCC1)C2
InChIKey: QOSDAWDXZGLUAZ-ZJBJCVSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.48, ALogP 1.08, HBA 6, HBD 1, PSA 71.47, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VHUMICSTDRYDRN-LTMIRXACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 456.34, ALogP 3.82, HBA 4, HBD 1, PSA 59, QED 0.7
Compound (SMILES): CCN(CC)CC(=O)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: PLKCZZAHZDDIIU-ZJBJCVSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 386.49, ALogP 2.09, HBA 5, HBD 1, PSA 62.24, QED 0.79
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCC#N)C2
InChIKey: PISDITDWFFETGF-QOKNQOGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 326.4, ALogP 2.13, HBA 5, HBD 1, PSA 65.72, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCN(C)C)C2
InChIKey: RZOGHFBQNLNPLN-MDKPJZGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.48, ALogP 2.17, HBA 5, HBD 1, PSA 45.17, QED 0.82
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)NC1CCCCC1)C2
InChIKey: IEOXLGHOVIQISY-LTMIRXACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.5, ALogP 3.26, HBA 4, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)CCl)C2
InChIKey: OPNSABZBZCMSRL-YEWDVWPNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 349.81, ALogP 1.99, HBA 4, HBD 1, PSA 59, QED 0.65
Compound (SMILES): CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O
InChIKey: DBPWKRQKYPFTJB-VHSXEESVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-inhibitor complex by xanthine oxidase coupling enzyme assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 294.38, ALogP 0.82, HBA 6, HBD 3, PSA 85.27, QED 0.77
Compound (SMILES): CSC[C@@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
InChIKey: NTHMDFGHOCNNOE-VHSXEESVSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate by xanthine oxidase coupling enzyme assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)n1
InChIKey: CCGJOVBSBRYHRM-YDAXCOIMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using RHKK(Ac)-MCA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 726.88, ALogP 4.66, HBA 11, HBD 3, PSA 139.29, QED 0.09
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)n1
InChIKey: QFQVBIIPWYYRCK-KXLPFTAXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using RHKK(Ac)-MCA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 969.2, ALogP 8.97, HBA 12, HBD 2, PSA 128.43, QED 0.05
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: GBMCQAFUZADKNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.42, ALogP 1.31, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: WCVSREODEKXTQX-LBPRGKRZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.44, ALogP 1.7, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: LHJLSOPDCVPSEY-KRWDZBQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.53, ALogP 2.73, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: OVUNUDNOAFVUHU-FQEVSTJZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.54, ALogP 2.92, HBA 4, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: LIFGCPLLTRFUKR-QFIPXVFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.58, ALogP 3.4, HBA 4, HBD 3, PSA 119.57, QED 0.4
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: QGLLVAQBUYPUKB-AWEZNQCLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.44, ALogP 0.67, HBA 5, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: XBHFMBJIYPVLCL-FQEVSTJZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.54, ALogP 2.63, HBA 5, HBD 3, PSA 124.01, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: VEDHVPORQGHNTB-HNNXBMFYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.48, ALogP 1.55, HBA 5, HBD 3, PSA 141.08, QED 0.47
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: FXZWPUZPHVPALL-LMOVPXPDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.54, ALogP 1.81, HBA 5, HBD 3, PSA 129.8, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KRFQGGOFGORXRN-NTISSMGPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.55, ALogP 0.94, HBA 5, HBD 5, PSA 165.68, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1
InChIKey: NORWACVANZOJRL-AWEZNQCLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.51, ALogP 1.61, HBA 5, HBD 3, PSA 103.78, QED 0.53
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIKey: BXEHBGFSFKUIIG-INIZCTEOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.57, ALogP 2.43, HBA 5, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: SSLAORIGTKDWNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 341.43, ALogP 0.71, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: QRBLJJKWRJOQJZ-LBPRGKRZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.46, ALogP 1.1, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc1
InChIKey: KUTNLOCRWRUAPB-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 2.13, HBA 4, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OXVGTYUWTSCSAX-FQEVSTJZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.32, HBA 4, HBD 2, PSA 109.57, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: LSZXXESWNFYYQR-QFIPXVFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 2.81, HBA 4, HBD 3, PSA 125.36, QED 0.4
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: UJTOQBQDAYTWPS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 438.81, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: RSIPEUHWMRBWAI-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.25, ALogP 3.09, HBA 6, HBD 0, PSA 76.8, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CBALFSAMBBBIDC-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.8, ALogP 3.45, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: BWTYBBRWSXSDAS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 388.26, ALogP 3.69, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cccc(F)n2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: IITDXWDZXDVZRA-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.25, ALogP 3.83, HBA 5, HBD 0, PSA 63.91, QED 0.61
Compound (SMILES): COc1ccnc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)c1
InChIKey: MULCYNKNDJVWBS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.28, ALogP 3.7, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: AACREYRHBBEZTH-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 406.25, ALogP 3.83, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ncc(F)cn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: YPTLIGPRZNCUDE-VIFPVBQESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.24, ALogP 3.23, HBA 6, HBD 0, PSA 76.8, QED 0.65
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cc(F)ccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: BACUOQUEHLTBIV-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.25, ALogP 3.83, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): N[S+]([O-])c1ccc(/N=N/c2ccc(O)[nH]c2=O)cc1
InChIKey: XLPGMGWRMQHMLZ-CCEZHUSRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.29, ALogP 1.48, HBA 6, HBD 3, PSA 126.89, QED 0.58
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: SWWVFYHSSOWZMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Non-competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 438.52, ALogP 5.07, HBA 6, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIKey: TXHBCNWBGGAEEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Non-competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.51, ALogP 4.45, HBA 5, HBD 1, PSA 67.64, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13 (unknown origin)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc4nc(C)n(C(C)C)c4c3)n2)cc1
InChIKey: KEBMLXBFCRPVRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in insect cells assessed as phosphorylation of CTRF after 50 mins by microplate scintillation counter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.46, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): Cc1nc2ccc(-c3ccnc(Nc4ccc(N5CCNCC5)cn4)n3)cc2n1C(C)C
InChIKey: MRYLLITXXQUJLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in insect cells assessed as phosphorylation of CTRF after 50 mins by microplate scintillation counter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.54, ALogP 3.93, HBA 8, HBD 2, PSA 83.79, QED 0.5
Compound (SMILES): Cc1nc2ccc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)cc2n1C(C)C
InChIKey: LSCLFKMMDSPABA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in insect cells assessed as phosphorylation of CTRF after 50 mins by microplate scintillation counter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.65, ALogP 5.05, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): C#CCNc1nc(Nc2ccccc2)ncc1Br
InChIKey: BXRKDOWYJKMJAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.16, ALogP 3.03, HBA 4, HBD 2, PSA 49.84, QED 0.85
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: VYBXBFJBJFGIHE-CLDGFBLDSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.28, ALogP 1.76, HBA 7, HBD 4, PSA 119.15, QED 0.56
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: CKQXWWXJHFTWJZ-BIJWWHILSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.3, ALogP 2.15, HBA 7, HBD 4, PSA 119.15, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: SPRSVKHLNRKLHA-BIJWWHILSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.29, ALogP 2.11, HBA 7, HBD 3, PSA 116.35, QED 0.64
Compound (SMILES): CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: KAAFPSZABFPQAX-GILQPQBKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CC(C)(C)c1cc2c(N/N=C/c3nccs3)ncnc2s1
InChIKey: UQGAUIUITCUNKH-CNHKJKLMSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 317.44, ALogP 3.89, HBA 7, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)n1
InChIKey: NXJBRNMFUDSMTE-CGOBSMCZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.51, ALogP 3.91, HBA 8, HBD 2, PSA 89.08, QED 0.54