lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)C1
InChIKey: HOTXSNGAZNYULY-LJQANCHMSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 645.72, ALogP 4.06, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: IYNSTUJMKUTNSD-XBXARRHUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.29, ALogP 4.02, HBA 4, HBD 1, PSA 76.26, QED 0.58
Compound (SMILES): CN1CCN(c2ncccc2C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)CC1
InChIKey: ZFKXAKPKXYRPGV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 525.59, ALogP 3.28, HBA 7, HBD 2, PSA 109.38, QED 0.41
Compound (SMILES): CNc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIKey: DYGPWCVJUIPLJF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 516.95, ALogP 3.81, HBA 8, HBD 3, PSA 133.39, QED 0.37
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2
InChIKey: KFENJMYMYDFMHB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 573.01, ALogP 3.6, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2
InChIKey: GECJKLBXKZXLHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.99, ALogP 4.01, HBA 7, HBD 2, PSA 115.37, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)n2)CC1
InChIKey: MJTUIJUSFZYMLG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 586.05, ALogP 3.52, HBA 9, HBD 2, PSA 127.84, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Br)c1O
InChIKey: AMPJVHBLKDNTBD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.3, ALogP 5.09, HBA 3, HBD 3, PSA 72.8, QED 0.53
Compound (SMILES): Cc1cccc(CN(Cc2ccc(O)cc2)C(=O)Nc2ccccc2)c1O
InChIKey: ADGFMMGNBWOIFL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 18430 nM (pChEMBL 4.730000019073486)
Descriptors: MW 362.43, ALogP 4.64, HBA 3, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Cl)cc(Cl)c1O
InChIKey: UPLFXZLXSLLHMJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.29, ALogP 5.64, HBA 3, HBD 3, PSA 72.8, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Br)cc(Br)c1O
InChIKey: YSWRUZSGHZDWJW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 506.19, ALogP 5.86, HBA 3, HBD 3, PSA 72.8, QED 0.41
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=O)Nc2ccccc2)c1
InChIKey: NBVZPICHNRCCJN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 16120 nM (pChEMBL 4.789999961853027)
Descriptors: MW 376.46, ALogP 4.95, HBA 3, HBD 3, PSA 72.8, QED 0.59
Compound (SMILES): C[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: QKLVIEPOQYTQHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.66
Compound (SMILES): CC[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LRDVUUNFWXCBRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.69
Compound (SMILES): O=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CMBLTTQIISKVDF-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.63, ALogP 2.81, HBA 6, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): O=C(CC1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: AELXQWOSRFXARF-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 573.66, ALogP 3.2, HBA 6, HBD 2, PSA 112.65, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: IYUQNBTYGGJEAT-OKYOBFRVSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 618.65, ALogP -2.71, HBA 8, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCNC(=O)CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WUEFOEAIDROUBP-VCZJQYJRSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1035.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YPBCOKBVZUVWMI-MVPDCNEZSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 737.77, ALogP -2.11, HBA 9, HBD 11, PSA 311.1, QED 0.06
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)CCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: RUUXOWOHEJZKAR-IAKHXZQESA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1168.24
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: VGFHUCRCHTYYLJ-JDVSJNKNSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1272.34
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: YYYKEWBUGLVEQB-OTDHXNBNSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1228.29
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC/C=N/NC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: LHDRGDKBCVAGOV-DBSZGYMZSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1256.34
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)NN)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: GNIPEZAXNSJOFR-YENKVUBUSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 855.91, ALogP -3.94, HBA 13, HBD 12, PSA 356.61, QED 0.01
Compound (SMILES): O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+]
InChIKey: WCSKZSCSZGMBAN-UHFFFAOYSA-J
Target: Dual specificity protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16690
Assay: Inhibition of full length DUSP5 (unknown origin) assessed as reduction in de-phosphorylation of GST-tagged recombinant phosphorylated ERK2 incubated for 15 mins by SDS-PAGE based immunoblot assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 744.75, ALogP 2.17, HBA 12, HBD 8, PSA 298.4, QED 0.12
Compound (SMILES): CC(C)(C)N1NC(c2cccc(O)c2)c2c(N)ncnc21
InChIKey: MOBNVUUZKKAKLV-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Inhibition of CBR-mediated NADPH-dependent reduction of menadione to menadiol
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.35, ALogP 1.98, HBA 6, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)n2)CC1
InChIKey: MMDXBGKZEZQKND-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 560.03, ALogP 3.93, HBA 7, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)c(Cl)cn2)CC1
InChIKey: TWVGVGBRJZHUBZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 586.05, ALogP 3.52, HBA 9, HBD 2, PSA 127.84, QED 0.36
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.03, ALogP 3.93, HBA 7, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2
InChIKey: FORNJZXFKZFKJC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 572.02, ALogP 3.18, HBA 9, HBD 3, PSA 136.63, QED 0.33
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2
InChIKey: MARKXAKRVUKAOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 546.01, ALogP 3.59, HBA 7, HBD 3, PSA 118.17, QED 0.35
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)c(Cl)cn2)CC1
InChIKey: OXVRWZILFFELDT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 600.08, ALogP 3.91, HBA 9, HBD 2, PSA 127.84, QED 0.34
Compound (SMILES): CC(C)N1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: RIUYPINVLVPTAI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 588.09, ALogP 4.71, HBA 7, HBD 2, PSA 109.38, QED 0.34
Compound (SMILES): COCCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: RFRNHNLTXYAIMW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 604.09, ALogP 3.95, HBA 8, HBD 2, PSA 118.61, QED 0.31
Compound (SMILES): CC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC(C)N1C
InChIKey: IBWXGSQQEHOLIJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 588.09, ALogP 4.71, HBA 7, HBD 2, PSA 109.38, QED 0.35
Compound (SMILES): CC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC(C)N1
InChIKey: ZVDVVMPMZVMGJV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 574.06, ALogP 4.36, HBA 7, HBD 3, PSA 118.17, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1C
InChIKey: MDIQKDWHUZTIRP-QGZVFWFLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 574.06, ALogP 4.32, HBA 7, HBD 2, PSA 109.38, QED 0.37
Compound (SMILES): CCCCN(Cc1cccc(Cl)c1O)C(=O)Nc1ccccc1
InChIKey: UGSKHSZUOFAHGH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.83, ALogP 4.88, HBA 2, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CCCCN(Cc1cccc(Br)c1O)C(=O)Nc1ccccc1
InChIKey: PAZHTUBWGGMCLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 36880 nM (pChEMBL 4.429999828338623)
Descriptors: MW 377.28, ALogP 4.99, HBA 2, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CCCCN(Cc1cccc(C)c1O)C(=O)Nc1ccccc1
InChIKey: UEBGIRYMJKQKHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 4.53, HBA 2, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1O)C(=O)Nc1ccccc1
InChIKey: AYBZPORZUSISPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.28, ALogP 5.53, HBA 2, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CCCCN(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1
InChIKey: BKAKEQNATCRPPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.18, ALogP 5.75, HBA 2, HBD 2, PSA 52.57, QED 0.58
Compound (SMILES): CCCCN(Cc1cc(C)cc(C)c1O)C(=O)Nc1ccccc1
InChIKey: WFLDRBAFYGEDNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.44, ALogP 4.84, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): CC[Si](CC)(CC)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: SSNZAKDSKQRETB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.75
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc([Si](C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FWWLXAFCEUEQRU-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.69
Compound (SMILES): CC[Si](C)(C)c1ccc(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: YNNBAQCTJGSISN-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.72
Compound (SMILES): CC[Si](CC)(CC)c1ccc(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: RQSOPODFEIEGGQ-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.77
Compound (SMILES): O=C([C@H]1CCNC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: GMKQKEGOSSISFQ-INIZCTEOSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.61, ALogP 2.42, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): O=C([C@@H]1CCNC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: GMKQKEGOSSISFQ-MRXNPFEDSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 545.61, ALogP 2.42, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): NC(=O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SJYCJTGBSSKKBW-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.54, ALogP 1.77, HBA 6, HBD 2, PSA 126.64, QED 0.59
Compound (SMILES): O=C(O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: UTRGFJMADLNFGA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.52, ALogP 2.37, HBA 6, HBD 2, PSA 120.85, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1
InChIKey: UHRKKABFIOWHPW-MRXNPFEDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 560.03, ALogP 3.97, HBA 7, HBD 3, PSA 118.17, QED 0.34
Compound (SMILES): C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1C
InChIKey: MDIQKDWHUZTIRP-KRWDZBQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 574.06, ALogP 4.32, HBA 7, HBD 2, PSA 109.38, QED 0.37
Compound (SMILES): C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1
InChIKey: UHRKKABFIOWHPW-INIZCTEOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 560.03, ALogP 3.97, HBA 7, HBD 3, PSA 118.17, QED 0.34
Compound (SMILES): CN1CCCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: RXSLSHVXGFJJLU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 574.06, ALogP 4.32, HBA 7, HBD 2, PSA 109.38, QED 0.37
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCCNCC4)ncc3Cl)cc1-2
InChIKey: WHTZEJYWLFWGDO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 560.03, ALogP 3.98, HBA 7, HBD 3, PSA 118.17, QED 0.34
Compound (SMILES): Oc1c(Cl)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: UERCBPIXITWGQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.91, ALogP 5.58, HBA 2, HBD 2, PSA 35.5, QED 0.55
Compound (SMILES): Oc1c(Br)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: PGLLJXXZDBFPCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 445.36, ALogP 5.69, HBA 2, HBD 2, PSA 35.5, QED 0.49
Compound (SMILES): Cc1cccc(CN(Cc2ccc(F)cc2)C(=S)Nc2ccccc2)c1O
InChIKey: AQOVRLPHUSWQJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.49, ALogP 5.24, HBA 2, HBD 2, PSA 35.5, QED 0.59
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: QSDHRATYXWRXIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 435.35, ALogP 6.24, HBA 2, HBD 2, PSA 35.5, QED 0.47
Compound (SMILES): Oc1c(Br)cc(Br)cc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: VKGFFGKYZCWSQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 524.25, ALogP 6.46, HBA 2, HBD 2, PSA 35.5, QED 0.38
Compound (SMILES): C[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: QRODVYBHFFCSAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.65
Compound (SMILES): O=C(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CINMAWWAAKERIH-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.55, ALogP 2.76, HBA 6, HBD 2, PSA 120.85, QED 0.55
Compound (SMILES): O=C(O)CCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: MJRLIVFDLFBXET-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 548.56, ALogP 2.67, HBA 6, HBD 2, PSA 137.92, QED 0.52
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: YUFZSPIHLDEFRC-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 562.59, ALogP 3.06, HBA 6, HBD 2, PSA 137.92, QED 0.48
Compound (SMILES): O=S(=O)(NC1CCN(CCCO)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: BYFVNIXKNHYYLL-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.57, ALogP 2.66, HBA 6, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): CCN(C1=CC(=O)c2c(CCNC(=O)OC)n[nH]c2C1=O)c1ccccc1
InChIKey: SEXXKKPKSXJTJW-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.39, ALogP 2.1, HBA 6, HBD 2, PSA 104.39, QED 0.81
Compound (SMILES): CN(C)CCN(C)c1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
InChIKey: HQFYKMUTSNMYSN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 562.05, ALogP 4.17, HBA 7, HBD 2, PSA 109.38, QED 0.33
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIKey: HQXKNHQWCAXRDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to thyroid receptor alpha
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.44, ALogP 3.77, HBA 6, HBD 2, PSA 97.21, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: BSGWCSGMXAVYRT-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 304.3, ALogP 0.1, HBA 4, HBD 5, PSA 153.03, QED 0.4
Compound (SMILES): C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1
InChIKey: SALSRQVDZRKOPL-SZHLLGMXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1A receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.98, ALogP 4.36, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: QIWHQQDKCXSHTL-HKWRFOASSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1A receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 534.49, ALogP 4.38, HBA 5, HBD 2, PSA 87.46, QED 0.38
Compound (SMILES): C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1
InChIKey: SALSRQVDZRKOPL-VKZJTJHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1A receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.98, ALogP 4.36, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1
InChIKey: WACXYFAARRFXRL-VKZJTJHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1A receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 537.53, ALogP 4.73, HBA 4, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1
InChIKey: WACXYFAARRFXRL-SZHLLGMXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1A receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.53, ALogP 4.73, HBA 4, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JUWDJSMVABCRNF-YJBOKZPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 351.41, ALogP 2.55, HBA 4, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): Clc1ccccc1O[C@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1ccc(F)c(CO[C@H]2CCc3ccc(N4CCNCC4)nc32)c1
InChIKey: PUSWEWCVDWRQPZ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.39, ALogP 2.97, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): c1cc2sccc2c(N2CCNCC2)n1
InChIKey: RVGRTFBJOXMFAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Clc1ccccc1O[C@@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): C[C@@H]1CNCCN1c1ccc2c(n1)[C@@H](OCc1cc(F)ccc1F)CC2
InChIKey: YNTPOJIODZIOEU-ACJLOTCBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.42, ALogP 3.36, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Clc1cccc(COc2nc(N3CCNCC3)nc3sccc23)c1
InChIKey: GNAZTBFTLGYSPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.87, ALogP 3.33, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Brc1cn2ccnc2c(N2CCNCC2)n1
InChIKey: XNILOZDQMHSDIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.15, ALogP 0.9, HBA 5, HBD 1, PSA 45.46, QED 0.84
Compound (SMILES): c1nc(N2CCNCC2)c2sccc2n1
InChIKey: GVNSLBIXJYZCCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 220.3, ALogP 1.1, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Clc1ccccc1O[C@@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): c1nc(N2CCNCC2)c2cc[nH]c2n1
InChIKey: LZSXQBNNRGZPES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 203.25, ALogP 0.37, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): c1cc2c(nc1N1CCNCC1)CCCC2
InChIKey: OHJFBSROVXQKFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 217.32, ALogP 1.37, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FTJHEEIVOBBMMC-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 366.42, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.46
Compound (SMILES): c1nc(N2CCNCC2)c2ccsc2n1
InChIKey: HFGUINASBGDWLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 220.3, ALogP 1.1, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Clc1nc(N2CCNCC2)nc2sccc12
InChIKey: LAUTXGRASJJCRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 254.75, ALogP 1.75, HBA 5, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): Cc1cc2c(N3CCNCC3)ncnc2o1
InChIKey: MNCCXFCOQHVIEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 218.26, ALogP 0.94, HBA 5, HBD 1, PSA 54.19, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: GZBOGFDHJAMENH-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): c1cc2occc2c(N2CCNCC2)n1
InChIKey: LUIZVTKJWSGSPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 203.24, ALogP 1.24, HBA 4, HBD 1, PSA 41.3, QED 0.76
Compound (SMILES): Clc1ccccc1O[C@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1OC1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): COc1nc(N2CCNCC2)nc2c1CCCC2
InChIKey: RBYMGRGZVIJBTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 248.33, ALogP 0.77, HBA 5, HBD 1, PSA 50.28, QED 0.84
Compound (SMILES): CCCn1cnc2c(N3CCNCC3)ncnc21
InChIKey: BWJIAIMMFVYUQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 246.32, ALogP 0.65, HBA 6, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): Cc1ccc(F)cc1CO[C@H]1CCc2ccc(N3CCNC[C@H]3C)nc21
InChIKey: ZAZVLBZIEZHJFV-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 355.46, ALogP 3.53, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Clc1cccc(COc2nc(N3CCNCC3)nc3ccsc23)c1
InChIKey: KJSCODKPPVJNBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.87, ALogP 3.33, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: FRVLYMWGVLAWLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.53, ALogP 6.21, HBA 5, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KTISQHZPQUEIPS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 586.28, ALogP 5.71, HBA 7, HBD 2, PSA 109.5, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: HRNGMKXGIBFNBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.53, ALogP 2.86, HBA 8, HBD 2, PSA 104.74, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: AGNQWSRFQIXLBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 814.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.48, ALogP 1.35, HBA 8, HBD 2, PSA 104.74, QED 0.76
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: NRYFQFHSRDGWAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.46, ALogP 0.96, HBA 8, HBD 2, PSA 104.74, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WTWXJMUDRHOZFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.52, ALogP 2.99, HBA 8, HBD 2, PSA 104.74, QED 0.58
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1
InChIKey: ZTJVEYJKWKUOKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.36, ALogP 3.56, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3ccnn3c1-2
InChIKey: JQVJMUZVMIBEMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 1.9, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3cc(-c4ccccc4)nn3c1-2
InChIKey: JCVZSDHNGQFOMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.39, ALogP 3.57, HBA 5, HBD 1, PSA 68.52, QED 0.6