lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(-c2ccc(O)cc2)nn1
InChIKey: LIJWWOWSZPCQKD-YWBWYGPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length human ERalpha receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 4.42, HBA 6, HBD 3, PSA 91.4, QED 0.56
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(Cl)cn1)[C@H]1CC[C@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: SNBNANJOLFSXST-JKXTWKSPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.9, ALogP 6.24, HBA 3, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): O=C(NC1CCC(F)(F)C1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JHHDINUQADWLSR-QVAYSRPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 645.56, ALogP 7.06, HBA 3, HBD 1, PSA 63.24, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1
InChIKey: PLCGUTJDXRIBKS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.3, ALogP 3.31, HBA 3, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): Cc1ccncc1-c1ccc2[nH]nc(-c3cc4ccncc4[nH]3)c2c1
InChIKey: YFDHPNHEIRYYCW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 325.38, ALogP 4.48, HBA 3, HBD 2, PSA 70.25, QED 0.5
Compound (SMILES): CC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIKey: CEHZQEMKQOINPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.43, ALogP 1.46, HBA 9, HBD 0, PSA 109.93, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)c1
InChIKey: KDBLVCVAGHXQLB-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 380.37, ALogP 4.01, HBA 4, HBD 1, PSA 62.66, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: YVTPUKBAWIKEMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.86, ALogP 5.15, HBA 6, HBD 0, PSA 62.06, QED 0.47
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: LELDXSNGLIPSCC-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.21, ALogP 2.82, HBA 5, HBD 1, PSA 68.4, QED 0.75
Compound (SMILES): COc1cccc2c1C(=O)C1=C(C[C@H](CC(=O)O)O[C@H]1C)C2=O
InChIKey: ROSHODBELPZZPV-DTWKUNHWSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Non-covalent reversible inhibition of human CSE
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.31, ALogP 2.02, HBA 5, HBD 1, PSA 89.9, QED 0.92
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: VAWMSFOVHRCJAX-LUSMBWRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from recombinant human kappa opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1358.74
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: DOKSDSNRXIBXCC-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.58, ALogP 5.03, HBA 4, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): COc1cc(/C=C2\Cc3ccccc3C2=O)ccc1O
InChIKey: QNLJZHBIIUWWIF-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)c1
InChIKey: CVDLGNJUNVWHLR-AWEZNQCLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 337.38, ALogP 2.15, HBA 6, HBD 0, PSA 72.62, QED 0.73
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IKXIQVMSQGSVLL-GYQVKVEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.5, ALogP 1.11, HBA 7, HBD 4, PSA 128.56, QED 0.49
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ncccn4)CC3)cc2C1=O
InChIKey: SKUUWDIJGSUACY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 381.48, ALogP 1.7, HBA 6, HBD 0, PSA 61.8, QED 0.71
Compound (SMILES): Nc1nc(S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LTESOZAUMTUKQX-UUOKFMHZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): CCCCCCCCCCCc1cc(O)cc(OC)c1O
InChIKey: JREPTBIQIWHIKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in LTB4 level using 800 uM arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 294.44, ALogP 5.18, HBA 3, HBD 2, PSA 49.69, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cc(F)ccc3C(F)(F)F)C2)n1
InChIKey: IZWAXBPHHZXSIV-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.34, ALogP 3.55, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
InChIKey: JZMNQBKKASLAPY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Cl)ncnc32)cc1
InChIKey: ZAOLLRVIWFMSMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.29, ALogP 4.04, HBA 5, HBD 1, PSA 90.87, QED 0.51
Compound (SMILES): CCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: STHYVJPMYDZLQB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 114.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 599.76, ALogP 4.81, HBA 9, HBD 4, PSA 130.16, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-NHMULKRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1119.34
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)c(F)c1
InChIKey: HELGSSFASABHGK-FPYGCLRLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.32, ALogP 3.59, HBA 4, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: DRSWGBFQOKWVBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 651.46, ALogP 3.59, HBA 9, HBD 2, PSA 167.29, QED 0.1
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: UXTIQTCPQUYEFM-KNDPKJHZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubated for 15 mins prior to RANTES addition and measured for 120 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1197.48
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JZQYZQOGVYSKNL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 384.4, ALogP 2.86, HBA 7, HBD 2, PSA 115.79, QED 0.56
Compound (SMILES): CCNC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIKey: LBTVYXPRSQYQBA-AZUAARDMSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 474.45, ALogP 5.09, HBA 2, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(OC)ccc3C2=O)c1)c1cccs1
InChIKey: SOALXNOFBIRPAX-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.58, ALogP 3.98, HBA 7, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: BUSAXNKMKUFHQL-LTTYKRRRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation measured after 21 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 720.95, ALogP 10.37, HBA 4, HBD 4, PSA 98.66, QED 0.08
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: QDVBJHFEZRTDHU-QAQDUYKDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.49, ALogP 4.3, HBA 6, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: CYJPFBCHYRZAJL-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.55, ALogP 3.91, HBA 8, HBD 4, PSA 125.47, QED 0.36
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)NCCN(C)C
InChIKey: DPINOTMBVJNBFU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 524.69, ALogP 4.23, HBA 7, HBD 3, PSA 120.08, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)n1nc2ncccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YITOIFIMSCSPAE-VHSXEESVSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIKey: YEIYDDIGGBBWAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver microsome CYP2C19 using S-mephenytoin as substrate incubated for 20 mins by LC-MS/MS with HPLC analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 429.42, ALogP 2.08, HBA 5, HBD 3, PSA 112.73, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIKey: VEGYHVAUPWTKCC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.6, ALogP 3.87, HBA 7, HBD 2, PSA 93.28, QED 0.39
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)[C@H](C)C1
InChIKey: ZAVSMABHFLBCSH-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(NC(=O)CN6CCOCC6)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: DFAIABHDMOLQDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 724.7, ALogP 1.87, HBA 13, HBD 2, PSA 185.38, QED 0.27
Compound (SMILES): O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@@H](C(=O)O)CC3)cc12
InChIKey: NEAPRUOOAMACBC-BETUJISGSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of ACSL1 (unknown origin) assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.36, ALogP 3.97, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(C(=O)NC3CCOC3)cc2)[nH]1
InChIKey: DKBYJIJPHYGZSK-HKAKYLBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 563.74, ALogP 4.41, HBA 6, HBD 3, PSA 116.42, QED 0.31
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: YURIRWNDJSOTFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): COc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: DNIGAHFKIJEMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 64770 nM (pChEMBL 4.190000057220459)
Descriptors: MW 494.66, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.56
Compound (SMILES): CCCCNNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WRMLHFIPUNMIQC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 268.36, ALogP 3.39, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): N#Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: OEYHDFBDGFEAHO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of 6xHis-tagged human recombinant PDE3B expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.49, ALogP 2.96, HBA 7, HBD 0, PSA 87.18, QED 0.67
Compound (SMILES): O=C(O)[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: RCYSNIJFSYQHQK-YDNXMHBPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 553.54, ALogP 5.61, HBA 7, HBD 2, PSA 112.83, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1
InChIKey: RVQZJKYXPOLRGT-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 546.66, ALogP 3.6, HBA 11, HBD 1, PSA 145.51, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)cn(C)c1=O
InChIKey: RGEHEZQEUQCGHU-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to DNA-tagged human BRD4 (BD1,2) isoform long expressed in Escherichia coli BL21 incubated for 1 hr by competitive ligand binding BROMOscan assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 568.65, ALogP 4.66, HBA 9, HBD 1, PSA 98.3, QED 0.32
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1)C1CC(F)(F)C1
InChIKey: ZYDOSSWKZQWNHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.48, ALogP 3.84, HBA 6, HBD 3, PSA 91.83, QED 0.56
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cncn3)cc2)n1
InChIKey: NTVCUWWTUPIBEG-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 457.47, ALogP 1.8, HBA 8, HBD 1, PSA 116.8, QED 0.6
Compound (SMILES): Cc1nn(C)cc1-c1c(N)nn2ccc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12
InChIKey: KJKFZLSFFHPRNL-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: HIMKSCAYILRYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.47, ALogP 2.42, HBA 7, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIKey: ZOJVDXWVVGFWSE-KCVUFLITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of CD73 in mouse CD8-positive T cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NC1(C#N)CC1
InChIKey: OSUGJHDCNKZEDV-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 2.03, HBA 5, HBD 2, PSA 99.81, QED 0.81
Compound (SMILES): CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: YSJVJAKPIGRETQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.54, ALogP 5.97, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: ZIJVLVUPDVUSMA-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human tagged FGFR2 using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.37, ALogP 2.8, HBA 9, HBD 2, PSA 116.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.O=C(O)C(F)(F)F
InChIKey: YUQSQXVZLGSUAI-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 219.28, ALogP 1.69, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc(OCC3CC4(CNC4)C3)c(F)c2)c2cnc(N)nc21
InChIKey: VVQLDTRDFAVTLT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.42, ALogP 2.13, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): Cn1cc(-c2cccc(Cl)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: HTYUJAPSAJUBKN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526, ALogP 4.95, HBA 5, HBD 4, PSA 122.01, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: HHNLYSCYFKASFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.38, ALogP 4.07, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: OGNKDTMANILGIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(CN1CCCc2ccc(O)cc21)N1CCCCC1
InChIKey: URNAKSFKTWSPQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 274.36, ALogP 2.16, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Competitive inhibition of biotinylated ephrin-A1-Fc binding to EphA2 (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): C[C@H]1CCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJCJKPOMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged TRKA (unknown origin) (486 to 786 residues) expressed in Escherichia coli using poly-EAY substrate incubated for 60 mins in presence of [gamma33P]ATP by liquid scintillation method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZZQQEFZZPIEFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 412.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 620.49, ALogP 3.93, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): Oc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c(O)c1
InChIKey: UXAIEWGYPKPAOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.36, ALogP 1.87, HBA 8, HBD 2, PSA 98.75, QED 0.75
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
InChIKey: MGVJORWMZBFGFB-BYSQADMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 expressed in CHO cell membrane incubated for 3 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 4.21, HBA 6, HBD 1, PSA 77.98, QED 0.65
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC5CC5)C4)c3)n2)cn1
InChIKey: QFBYABPLOBJITK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 413.49, ALogP 2.33, HBA 9, HBD 0, PSA 92.86, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc4c(c3)C(=O)N(C)CC4)CC2)cc1
InChIKey: AXTPDHOKNPRWNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.91, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CC(C)(C)[C@](C)(O)[C@H]1CC23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PVQDTNRTSUTFFF-QGAFQXIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 453.62, ALogP 3.76, HBA 5, HBD 3, PSA 73.16, QED 0.65
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)C1CCCCC1
InChIKey: PJXPBTJMFSJDRW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2.14, HBA 6, HBD 1, PSA 86.69, QED 0.9
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(N7CCCCC7)cncc6[nH]5)n[nH]c4cn3)c2)C1
InChIKey: SJBQBRSCJCHBQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.57, ALogP 4.79, HBA 7, HBD 2, PSA 102.51, QED 0.35
Compound (SMILES): c1ccc2c(c1)CCO[C@@]21CCC[C@H](NCC2CCCCC2)C1
InChIKey: UFJMPPHWWOWUFO-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: XCOKUKCAEQNPST-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 596.68, ALogP 5.17, HBA 7, HBD 2, PSA 128.17, QED 0.27
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccccc2)CC1
InChIKey: JNEJBTWPTZHDRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 377.49, ALogP 3.39, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1
InChIKey: BSNLHQAHNBSHIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.69, ALogP 6.35, HBA 8, HBD 3, PSA 126.22, QED 0.16
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: XMXKZORVZCSUSS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIKey: MCKQMISPRGQPCT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.5, ALogP 3.35, HBA 7, HBD 1, PSA 80.87, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)cc1
InChIKey: WFWOXOUEEDYSLF-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Caliper Assay: CHK1 kinase activity was measured in a microfluidic assay that monitors the separation of a phosphorylated product from its substrate. The assay was run on an EZ Reader II (Caliper Life Sciences Ltd, Runcorn, UK) using separation buffer (#760367 Caliper LS) containing CR-8 (500 nM, #760278, Caliper LS). An ECHO® 550 (Labcyte Inc) acoustic dispenser was used to generate duplicate 8 pt dilution curves directly into 384 polypropylene assay plates (Greiner Bio-One, Gloucestershire, UK). For each test compound a 50 μM stock concentration in 100% DMSO was used. The total amount of DMSO dispensed per well was 250 nL to give a final assay concentration of 2.5% DMSO and test compound concentrations in the range 0.5-1000 nM. To this assay plate, 6 μL CHK1 (2 nM final concentration, in-house protein preparation), 2 μL peptide 10 (5-FAM-KKKVSRSGLYRSPSMPENLNRPR COOH, 1.5 μM final concentration, #760354 Caliper LS) and 2 μL ATP (90 μM final concentration) all diluted in kinase buffer (HEPES 50 mM, NaN3 0.02%, BSA 0.01%, sodium orthovanadate 0.1 mM, DTT 1 mM, MgCl2 2 mM, Tween 20 0.1%) were added. The plate was sealed and centrifuged (1 minute, 1000 rpm) before incubation for one hour at room temperature. The reaction was stopped by the addition of separation buffer (90 μL). The plate was read on an EZ Reader II, using a 12-sipper chip (760137-0372R, Caliper LS) with instrument settings of 1.5 psi and 1750 ΔV. The percentage conversion of product from substrate was generated automatically and the percentage inhibition was calculated relative to blank wells (containing no enzyme and 2.5% DMSO) and total wells (containing all reagents and 2.5% DMSO).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.47, ALogP 2.56, HBA 9, HBD 3, PSA 117.01, QED 0.53
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: IWFHYSLDEVNARR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): O=C(Nc1cc2cc(-c3cnco3)cnc2cn1)[C@H]1CC[C@H](CO)CC1
InChIKey: NQSJBLVQRZBYRB-JOCQHMNTSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.02, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): COc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O
InChIKey: ARIQIXRCACPFFG-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.42, ALogP 5.97, HBA 4, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 expressed in HEK293 cells co- expressing GIRK assessed as potentiation of L-AP4-induced thallium flux incubated for 140 sec by FluoZin2-AM dye based fluorescence analysis
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): Nc1nc2cc(C(F)(F)F)ccn2c1-c1ccc(O)cc1
InChIKey: PJSOHMVQJSKKKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.31, HBA 4, HBD 2, PSA 63.55, QED 0.72
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(O[C@H]4CCNC[C@@H]4F)n3)cc12
InChIKey: HTCIBTAIOFZTOM-BBRMVZONSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.36, ALogP 2.41, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccc(C#N)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: YHOILFILDYVLOR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 388.43, ALogP 5.37, HBA 6, HBD 2, PSA 97.42, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: IYCYGSLYRLCMMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1868.9 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.89, ALogP 3.2, HBA 6, HBD 2, PSA 117.41, QED 0.62
Compound (SMILES): COc1ccccc1C(C)CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIKey: XUWIMBOVFJGMEM-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from full-length recombinant human FP receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 489.41, ALogP 6.51, HBA 3, HBD 1, PSA 51.22, QED 0.34
Compound (SMILES): Cc1ncn(C2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)n1
InChIKey: UWCFRZWASWYPAF-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.46, ALogP 2.83, HBA 8, HBD 0, PSA 94.62, QED 0.54
Compound (SMILES): Nc1nc2sc(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: SIDIEQMDPONVCD-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of human FRbeta expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): Nc1nc(N2CCC3(CC2)c2ccccc2C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: LIUGYEURYFTFFQ-MRXNPFEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454, ALogP 3.26, HBA 8, HBD 3, PSA 119.97, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(CCc1ccccc1)cn2CCCCCCC(=O)NO
InChIKey: QQVATUGPLDQVGU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.59, ALogP 6.15, HBA 5, HBD 2, PSA 80.29, QED 0.16
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): COCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: NRGKJUHDGAKVTP-FUHWJXTLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 599.59, ALogP 4.91, HBA 8, HBD 2, PSA 127.74, QED 0.29
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: VJFNAJWMIIUIKO-OXNBKUEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.49, ALogP 0.12, HBA 7, HBD 4, PSA 134.35, QED 0.5