lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at wild type human TGR5 expressed in HEK293 cells assessed as rise in intracellular cAMP level incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: UCEFMBAVESDXLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.63, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIKey: DLYHIJZSZUMFEL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): CC(C)(CO[N+](=O)[O-])C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NMEYTSAYEUBPIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 400.48, ALogP 3.27, HBA 6, HBD 2, PSA 106.39, QED 0.38
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: KENMZDPHYLZVEW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.82, ALogP 5.37, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIKey: FIQGIOAELHTLHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 428.49, ALogP 0.83, HBA 8, HBD 3, PSA 137.03, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c(CN3CC(CO)(CO)C3)c[nH]c12
InChIKey: YYJBQFBSERVXHQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP
Measurement: Ki = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 264.28, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIKey: PXLJHQVPKCBLFJ-UXHICEINSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to wild type CCR2
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 467.92, ALogP 4.31, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1N
InChIKey: LIDHNAZLMXVHBO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.46, ALogP 5.26, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1[N+](=O)[O-]
InChIKey: UITHNGUMHJRZQS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.44, ALogP 5.58, HBA 5, HBD 0, PSA 74.49, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AWDRATDZQPNJFN-VAYUFCLWSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing HEK-293 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C(=O)OC
InChIKey: PUOVJBZYXIARHB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.48, ALogP 5.46, HBA 5, HBD 0, PSA 57.65, QED 0.6
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 483.72, ALogP 4.43, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O
InChIKey: CYBLECRKSFPWGB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 483.5, ALogP 5.67, HBA 8, HBD 3, PSA 116.95, QED 0.21
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: VYTMHGLYHLPDFE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed COS7 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 332.36, ALogP 3.94, HBA 5, HBD 0, PSA 76.12, QED 0.61
Compound (SMILES): CC(C)C(=O)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
InChIKey: CVVQMBDTMYUWTR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.41, ALogP 4.67, HBA 6, HBD 3, PSA 104.06, QED 0.42
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2cccc3ccccc23)c(O)c(O)c1O
InChIKey: PZNPHSABNYIWKY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.48, ALogP 6.21, HBA 6, HBD 3, PSA 104.06, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4onc(N)c34)cc2)c1
InChIKey: YRDYSQQOGNXODJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 505.55, ALogP 4.88, HBA 7, HBD 3, PSA 114.88, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: VGYASWDHSIVABN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIKey: XIDSPMAZIGCQNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 532.61, ALogP 4.09, HBA 10, HBD 1, PSA 92.82, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: FDPLIHXZXBGSNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 567.05, ALogP 4.74, HBA 10, HBD 1, PSA 92.82, QED 0.32
Compound (SMILES): CCCCOc1ccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)cc1
InChIKey: KPLCCFOGSKCZSS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 574.69, ALogP 5.26, HBA 10, HBD 1, PSA 92.82, QED 0.25
Compound (SMILES): O=C(CO/N=[N+](\[O-])N1CCCC1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTKJEOLRINOQLT-OHYPFYFLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.55, ALogP 3.33, HBA 6, HBD 2, PSA 104.92, QED 0.25
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: ZJRFZMRNTYZEFF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.27, ALogP 5.48, HBA 4, HBD 3, PSA 93.18, QED 0.41
Compound (SMILES): CCc1c(C)nc(Oc2c(C)cc(C)cc2C)c(C)c1OC(CC)CC
InChIKey: CQDRMTZWDCKCMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.52, ALogP 6.55, HBA 3, HBD 0, PSA 31.35, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(I)cc1
InChIKey: RCEYCDMWOXGTCK-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.35, ALogP 3.9, HBA 3, HBD 3, PSA 87.3, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: ORBLZICCCDMNSL-LEWJYISDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to wild type CCR2
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.51, ALogP 3.91, HBA 3, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NFDWFYUVSMRVIT-VQTJNVASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 493.55, ALogP 4.01, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: OTSDQTWQPMUEAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: IDZXNZQRVWDXGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PPDRAKVBMOGGQJ-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 526.54, ALogP 1.94, HBA 5, HBD 4, PSA 147.46, QED 0.44
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C(=O)O
InChIKey: FQKJPPKBZYSFOV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 5.37, HBA 4, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1N(C)C
InChIKey: FKKBPZNHBQHYDP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.51, ALogP 5.74, HBA 4, HBD 0, PSA 34.59, QED 0.63
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1Br
InChIKey: VYPZVFUGDZYLDK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 392.34, ALogP 6.44, HBA 3, HBD 0, PSA 31.35, QED 0.57
Compound (SMILES): CCC(CC)Oc1c(C)c(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: RZROJZBUEHSKIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 341.5, ALogP 6.29, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): Fc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: VCOAOUSBGWYYLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: OVHPQIOWPGMWFS-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 541.55, ALogP 1.52, HBA 6, HBD 5, PSA 173.48, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1
InChIKey: VZVLCXRPEZHWGK-LOSJGSFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 651.71, ALogP 3.46, HBA 6, HBD 5, PSA 176.56, QED 0.28
Compound (SMILES): C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
InChIKey: MXYATHGRPJZBNA-KRFUXDQASA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: GMLDZDDTZKXJLU-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.43, ALogP 3.02, HBA 7, HBD 0, PSA 72.45, QED 0.66
Compound (SMILES): COC(=O)c1c(C)cc(O)cc1O
InChIKey: NCCWCZLEACWJIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.18, ALogP 1.19, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-AKAMJVKKSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant FLAG epitope-tagged human PCAF expressed in Baculovirus-infected Sf21 cells using histone as substrate after 10 mins in presence of [3H]-acetyl-CoA by autoradiographic analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OMMOSRLIFSCDBL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1
InChIKey: KJGPBYUQZLUKLL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O
InChIKey: BYNYZQQDQIQLSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FMIMFCRXYXVFTA-FUAOEXFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12
InChIKey: KNJNBKINYHZUGC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as luciferase activity by transactivation assay
Measurement: EC50 = 26940 nM (pChEMBL 4.570000171661377)
Descriptors: MW 282.25, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-KDQGZELNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CLXXRDCPKAFZFM-NLNDANQGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 556.78, ALogP 7.51, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XYSNCRDONRILQT-MQCXLNOWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 570.81, ALogP 7.9, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3
InChIKey: ZAALQOFZFANFTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
InChIKey: HYBRYAPKQCZIAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.42, ALogP 2.85, HBA 6, HBD 0, PSA 57.23, QED 0.81
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: ZZTYPLSBNNGEIS-OPAXANQDSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SENP1 assessed as reduction in deSUMOylation using RanGAP1-SUMO1 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CCCCCCCOc1nc(N)nc2[nH]cnc12
InChIKey: LHMKLJDQVMCLIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 2.28, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC(C)C1(COc2nc(N)nc3[nH]cnc23)OCCO1
InChIKey: GMUWLCGLHSIIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A3
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 279.3, ALogP 0.71, HBA 7, HBD 2, PSA 108.17, QED 0.85
Compound (SMILES): CCC(COc1nc(N)nc2[nH]cnc12)(OC)OC
InChIKey: MPBVBIVNCLMTGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.29, ALogP 0.71, HBA 7, HBD 2, PSA 108.17, QED 0.74
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIKey: AJLTWCLIFVXAEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.33, ALogP 2.75, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Oc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: HGRCTDVEDIQMPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 212.21, ALogP 1.73, HBA 4, HBD 2, PSA 74.69, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: DTOLBYZPXCACLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1
InChIKey: AFELDORIFDMULD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.12, ALogP 2.36, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(N)n2)c2c(O)ccnc21
InChIKey: PYDJIICXCHAWOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 241.25, ALogP 1.32, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(Cl)c23)n1
InChIKey: DTBMYSHZPNXMDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 245.67, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): COCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: NFOHQNIARGGZFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.31, ALogP 1.63, HBA 6, HBD 2, PSA 98.94, QED 0.69
Compound (SMILES): CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: YRURITXEWXPMAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: CJJMNECGBUPMAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.28, ALogP 2, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12
InChIKey: IWXIAMLCFOOOMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 117.24, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as inhibition of amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIKey: AJLTWCLIFVXAEJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.33, ALogP 2.75, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Oc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: HGRCTDVEDIQMPR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 212.21, ALogP 1.73, HBA 4, HBD 2, PSA 74.69, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: DTOLBYZPXCACLH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1
InChIKey: AFELDORIFDMULD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.12, ALogP 2.36, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(N)n2)c2c(O)ccnc21
InChIKey: PYDJIICXCHAWOI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 241.25, ALogP 1.32, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(Cl)c23)n1
InChIKey: DTBMYSHZPNXMDE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 245.67, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): COCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: NFOHQNIARGGZFN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.31, ALogP 1.63, HBA 6, HBD 2, PSA 98.94, QED 0.69
Compound (SMILES): CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: YRURITXEWXPMAI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: CJJMNECGBUPMAV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.28, ALogP 2, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12
InChIKey: IWXIAMLCFOOOMV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 117.24, QED 0.58
Compound (SMILES): CCCCCCCOc1nc(N)nc2[nH]cnc12
InChIKey: LHMKLJDQVMCLIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 2.28, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC(C)C1(COc2nc(N)nc3[nH]cnc23)OCCO1
InChIKey: GMUWLCGLHSIIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A3
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 279.3, ALogP 0.71, HBA 7, HBD 2, PSA 108.17, QED 0.85
Compound (SMILES): CCC(COc1nc(N)nc2[nH]cnc12)(OC)OC
InChIKey: MPBVBIVNCLMTGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.29, ALogP 0.71, HBA 7, HBD 2, PSA 108.17, QED 0.74
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIKey: AJLTWCLIFVXAEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.33, ALogP 2.75, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Oc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: HGRCTDVEDIQMPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 212.21, ALogP 1.73, HBA 4, HBD 2, PSA 74.69, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: DTOLBYZPXCACLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1
InChIKey: AFELDORIFDMULD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.12, ALogP 2.36, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(N)n2)c2c(O)ccnc21
InChIKey: PYDJIICXCHAWOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 241.25, ALogP 1.32, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(Cl)c23)n1
InChIKey: DTBMYSHZPNXMDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 245.67, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): COCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: NFOHQNIARGGZFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.31, ALogP 1.63, HBA 6, HBD 2, PSA 98.94, QED 0.69
Compound (SMILES): CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: YRURITXEWXPMAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: CJJMNECGBUPMAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.28, ALogP 2, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12
InChIKey: IWXIAMLCFOOOMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 117.24, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as inhibition of amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as inhibition of amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as inhibition of amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as inhibition of amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1ccc(Cl)cc1Sc1cccc(F)c1
InChIKey: STKOJTYHIUKMDH-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.88, ALogP 4.56, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC1CCN(Cc2ccc(-c3ccc(CN4CCC(C)CC4)cc3)cc2)CC1
InChIKey: TUYOWRFISVMVGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.59, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5cnccc5C(F)(F)F)ccc4c3=O)cn2)C1
InChIKey: RYGNGVJAAJRDMC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.49, ALogP 5.08, HBA 6, HBD 0, PSA 62.47, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: VMPGWEWOIGDNDK-QHCPKHFHSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.09, ALogP 4.13, HBA 7, HBD 3, PSA 140.21, QED 0.21
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: LNUNJEQAQIMUJF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.95, ALogP 5.44, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Cc1cccc(C)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1
InChIKey: MXZKDHBBWMNOME-PIVQAISJSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 417.46, ALogP 0.77, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): COc1cccc(OC)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1
InChIKey: WUQPWSWGFKLLRA-RSXQAXDFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.46, ALogP 0.17, HBA 8, HBD 4, PSA 152.29, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)NCc1ccc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)s1
InChIKey: IKKIBNZCYWKUSQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
InChIKey: MMOLYSUHEKSQBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.48, ALogP 5.13, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): COC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: ZYZXCPVWUZRARY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.3, HBA 5, HBD 1, PSA 77.49, QED 0.51
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: MPABKDRFTWVLMC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 407.33, ALogP 4.53, HBA 5, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): Nc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: UZJHGGDNLWLNIC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.3, ALogP 4.07, HBA 5, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: QUKZIVGNRXNFLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): C[C@H]1CN(CC[C@H](CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@H]1c1ccccc1
InChIKey: ZMMQSBUIFMJUKH-TXOCWCCNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 566.61, ALogP 8.25, HBA 2, HBD 1, PSA 15.27, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(CCCCc3ccccc3)CC2)n1
InChIKey: NGEVXLYYUCTKSC-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 562.72, ALogP 3.82, HBA 9, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): COC(=O)C(Cc1ccncc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: INTGAZCFOYJFJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.43, ALogP 1.41, HBA 7, HBD 2, PSA 131.89, QED 0.38