lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1
InChIKey: OVFDOYSALNWSNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C1/C(=C/c2cccc(OCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: AIGWIEWLFLLFAA-RGEXLXHISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 4.47, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1.Cl
InChIKey: ZGIQZWXRAAZMKS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 ADR expressed in HEK293T cell membrane after 90 mins by scintillation counting
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.42, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccccc2)cc1
InChIKey: IZFQLLOHBXEILG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 326.28
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 359.88, ALogP 2.61, HBA 4, HBD 3, PSA 115.28, QED 0.77
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in kynurenine production
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: VNLTWJIWEYPBIF-KMSLUKAPSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): N[C@@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-RITPCOANSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
InChIKey: BRHYDYVHLAHDCZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of N-terminal GST-tagged recombinant human PIK3C2B catalytic domain expressed in Baculovirus expression system using PI as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
InChIKey: OMRBQKCXYKBYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 210.24, ALogP 0.85, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): CCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: NJQCWEINBOSPQA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 218.32, ALogP 2.83, HBA 3, HBD 1, PSA 38.91, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC1CC1
InChIKey: LENRMCXMTAUWPF-QHCPKHFHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.63, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.3
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: UZBXSWYPESBGCC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 445.6, ALogP 3.48, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): Cc1nnn2c1-c1ccc(Cn3cccn3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: BALJMSOPRQWRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 390.88, ALogP 4.3, HBA 6, HBD 0, PSA 51.77, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1
InChIKey: BDECJFBHDUVJRU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSSHJBCORFVSES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.22, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Oc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: GQXDOOQZYUMRGG-QFIPXVFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.58, ALogP 7.38, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
InChIKey: WBQMDXVBCUXUQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
InChIKey: XIOGIHBUIABXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 466.34, ALogP 5.83, HBA 6, HBD 1, PSA 65.5, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 in human SK-BR-3 cells assessed as reduction in RNA polymerase 2 Ser2 phosphorylation incubated for 4 hrs by
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIKey: HMFPNGCVUHYYTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 431.53, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FEWZFWICBIRTLY-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of human recombinant HDAC3/GST-tagged NCOR1 (397 to 503 residues) co-expressed in insect cells using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.43, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
InChIKey: DSRUNANRDDLTEB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
InChIKey: KOPUNECGAWGGRL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 288.37 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.66, ALogP 3.19, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: AYQXKPMEHPZRKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant full length human His-tagged ABL1 expressed in baculovirus infected insect cells using tyr 02 as substrate incubated for 2 hr by Z'-Lyte assay
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QGZAUUKJIJZEAS-MQLGQBSPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells assessed as reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 596.86, ALogP 8.01, HBA 5, HBD 1, PSA 72.31, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HSNPAACMOXRSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 470.29
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIKey: BKZJCILNXHNLCP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.5, ALogP 2.51, HBA 8, HBD 2, PSA 132.01, QED 0.44
Compound (SMILES): c1ccc(CN2Cc3ccc(N4CCOCC4)cc3C2)cc1
InChIKey: LWZFMJZOOLLWCB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 294.4, ALogP 3.04, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
InChIKey: UCZZJUGLIGIMRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.88, ALogP 2.61, HBA 4, HBD 3, PSA 115.28, QED 0.77
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-ZACQAIPSSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: VNLTWJIWEYPBIF-KMSLUKAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
InChIKey: BRHYDYVHLAHDCZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged full length recombinant human VPS34 expressed in Baculovirus expression system using PI:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cc1nnn2c1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: VQOLNDHLOBZXNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 353.81, ALogP 3.16, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
InChIKey: OMRBQKCXYKBYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 210.24, ALogP 0.85, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): CCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: NJQCWEINBOSPQA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 218.32, ALogP 2.83, HBA 3, HBD 1, PSA 38.91, QED 0.86
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: UZBXSWYPESBGCC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 445.6, ALogP 3.48, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1
InChIKey: BDECJFBHDUVJRU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1D receptor after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2738 nM (pChEMBL 5.559999942779541)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSSHJBCORFVSES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.22, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
InChIKey: WBQMDXVBCUXUQC-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full-length C-terminal GST-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIKey: HMFPNGCVUHYYTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.53, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor expressed in HEK cells assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FEWZFWICBIRTLY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Baculovirus infected Sf9 cells using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.43, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
InChIKey: DSRUNANRDDLTEB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
InChIKey: KOPUNECGAWGGRL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 74.18 nM (pChEMBL 7.130000114440918)
Descriptors: MW 475.66, ALogP 3.19, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QGZAUUKJIJZEAS-MQLGQBSPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells assessed as reversal of resistance to vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 596.86, ALogP 8.01, HBA 5, HBD 1, PSA 72.31, QED 0.29
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
InChIKey: UCZZJUGLIGIMRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 359.88, ALogP 2.61, HBA 4, HBD 3, PSA 115.28, QED 0.77
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: VNLTWJIWEYPBIF-KMSLUKAPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in CHO-K1 cells assessed as reduction in progesterone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
InChIKey: BRHYDYVHLAHDCZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4K3A (unknown origin) using PI:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
InChIKey: OMRBQKCXYKBYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 210.24, ALogP 0.85, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): CCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: NJQCWEINBOSPQA-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 218.32, ALogP 2.83, HBA 3, HBD 1, PSA 38.91, QED 0.86
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: UZBXSWYPESBGCC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 445.6, ALogP 3.48, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): Cc1nnn2c1-c1ccc(Cn3cccn3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: BALJMSOPRQWRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.88, ALogP 4.3, HBA 6, HBD 0, PSA 51.77, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1
InChIKey: BDECJFBHDUVJRU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-Rauwolscine from human adrenergic alpha2B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.22, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
InChIKey: WBQMDXVBCUXUQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK cells assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FEWZFWICBIRTLY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant C-terminal His tagged human HDAC8 expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 391.43, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
InChIKey: DSRUNANRDDLTEB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
InChIKey: KOPUNECGAWGGRL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 155.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 475.66, ALogP 3.19, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QGZAUUKJIJZEAS-MQLGQBSPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells assessed as reversal of resistance to vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 596.86, ALogP 8.01, HBA 5, HBD 1, PSA 72.31, QED 0.29
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.88, ALogP 2.61, HBA 4, HBD 3, PSA 115.28, QED 0.77
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) by cell-based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: VNLTWJIWEYPBIF-KMSLUKAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human PBMC assessed as reduction in dexamethasone-induced GILZ gene expression incubated for 6 hrs by RT-qPCR method
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
InChIKey: BRHYDYVHLAHDCZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3B (unknown origin) using PI:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
InChIKey: OMRBQKCXYKBYSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 210.24, ALogP 0.85, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): CCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: NJQCWEINBOSPQA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 218.32, ALogP 2.83, HBA 3, HBD 1, PSA 38.91, QED 0.86
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: UZBXSWYPESBGCC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 445.6, ALogP 3.48, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): Cc1nnn2c1-c1ccc(Cn3cccn3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: BALJMSOPRQWRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.88, ALogP 4.3, HBA 6, HBD 0, PSA 51.77, QED 0.52