lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1C(F)(F)F
InChIKey: JESCTCQPDHESJC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-LMNIDFBRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccs1
InChIKey: HIZSXQWTFRGKNG-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 552.08, ALogP 5.87, HBA 8, HBD 2, PSA 118.37, QED 0.26
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=N)N)C5)ncc3F)cc2n1C(C)C
InChIKey: CEIAWFVLEUQXHI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 534.62, ALogP 3.98, HBA 8, HBD 3, PSA 124.87, QED 0.24
Compound (SMILES): C#CCN(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: UGMXVKWXOFIULK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 530.63, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)s1
InChIKey: XJIRKDYLHLTOEP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.87, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCNC(=N)N)C5)ncc3F)cc2n1C(C)C
InChIKey: PQWACVUXFPZERA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 577.69, ALogP 3.57, HBA 9, HBD 4, PSA 136.9, QED 0.16
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1C(F)(F)F
InChIKey: JESCTCQPDHESJC-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-LMNIDFBRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VRVNFWDNZGEBHE-CZVJXMOHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 1.529 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3657.14
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)s1
InChIKey: XJIRKDYLHLTOEP-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.87, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-LMNIDFBRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-LMNIDFBRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VRVNFWDNZGEBHE-CZVJXMOHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.697 nM (pChEMBL 9.15999984741211)
Descriptors: MW 3657.14
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CCCc1nc2ccc(-c3ccc(O)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ALTXGVLFLJNZDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 462.55, ALogP 6.77, HBA 4, HBD 2, PSA 75.35, QED 0.28
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(COC1=O)N2
InChIKey: MUOCQMZJLRQTRD-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.35, ALogP 1.23, HBA 6, HBD 2, PSA 93.19, QED 0.8
Compound (SMILES): CCCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C)n[nH]c3c2)c1
InChIKey: GYOBHFYHRWTYNA-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at recombinant human alpha1A adrenergic receptor expressed in HEK293 cells assessed as intercellular Ca mobilization by Fura-2AM dye-based fluorescence assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.55, ALogP 2.73, HBA 6, HBD 4, PSA 116.34, QED 0.35
Compound (SMILES): CCOc1ccc(-c2ccc(Oc3ccccc3C(C)(C)C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: YULMFQUPWOBYBL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 538.64, ALogP 8.49, HBA 4, HBD 3, PSA 96.89, QED 0.21
Compound (SMILES): OCc1noc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)n1
InChIKey: OUGTWLPOXLOZSB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.38, ALogP 4.14, HBA 7, HBD 1, PSA 88.17, QED 0.57
Compound (SMILES): CCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: PMBVYACHMOOETD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 380.49, ALogP 5.45, HBA 6, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O
InChIKey: ABMAWOVWVRXUCA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 4-MUNANA as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 29570 nM (pChEMBL 4.53000020980835)
Descriptors: MW 612.63, ALogP 4.52, HBA 12, HBD 7, PSA 226.96, QED 0.15
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2ccc(Cl)nc2)CC1
InChIKey: IIHJDLWVUCYZGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.83, ALogP 4.34, HBA 5, HBD 0, PSA 62.04, QED 0.63
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1Cl
InChIKey: XESPWBKPCITCAE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(C)(N)c1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: ZFBHGYQVETXXBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 235.72, ALogP 2.92, HBA 2, HBD 2, PSA 54.7, QED 0.84
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BPAOPCJIWHFMFP-VTQIQSHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 515.78, ALogP 6.52, HBA 5, HBD 1, PSA 78.62, QED 0.43
Compound (SMILES): c1cc2c(C3CCNCC3)c[nH]c2cc1Nc1ccc2c(C3CCNCC3)c[nH]c2n1
InChIKey: KSOQIHRNPGQNCP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 414.56, ALogP 4.72, HBA 4, HBD 5, PSA 80.56, QED 0.33
Compound (SMILES): N#Cc1cc2c(cc1C(=O)N[C@H](CO)c1ccccc1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: LRABKJCMWMHBKK-BYHQVZLYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 398.42, ALogP 2.84, HBA 4, HBD 4, PSA 118.01, QED 0.49
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12
InChIKey: UEDMFDWWGVDRAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.01, ALogP 5.04, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1Cl.Cl
InChIKey: GQHLQQKMSQROLY-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.81, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cn1nccc1C(=O)NC[C@H]1OC[C@@](O)(CNC(=O)c2ccccc2)[C@@H]1O
InChIKey: OEBKZQVARQJFNM-RKVPGOIHSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 374.4, ALogP -0.93, HBA 7, HBD 4, PSA 125.71, QED 0.52
Compound (SMILES): COC(=O)CCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: TTXVUOYDRIZUHN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 506.61, ALogP 4.66, HBA 8, HBD 2, PSA 118.45, QED 0.3
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CNCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: UHUFXRZPEYFCSM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 613.81, ALogP 1.75, HBA 12, HBD 6, PSA 174.25, QED 0.13
Compound (SMILES): c1cc2cc(c1)-c1cnc3ccc(nn13)NCCCCCO2
InChIKey: SUUOJCKRZPQUHP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 294.36, ALogP 3.37, HBA 5, HBD 1, PSA 51.45, QED 0.69
Compound (SMILES): COc1cc(-c2cc(F)cnc2OC)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: SWKNAMZCGMPKQA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.51, ALogP 5.05, HBA 8, HBD 1, PSA 116.44, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: XHGRDYVFPGZPGA-YGCYTJROSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 3421.82
Compound (SMILES): CCCCCCCCCCCC(c1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: LJKJABUIDJVHPF-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.59, ALogP 7.56, HBA 4, HBD 1, PSA 59.67, QED 0.22
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C#N)c1.Cl
InChIKey: FTCQNVKZNSGODB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 1.73, HBA 7, HBD 2, PSA 115.13, QED 0.77
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LNKIEIVHJWRGAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 520.74, ALogP 6.34, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccccn2)CC1
InChIKey: OPTAHTMJJWYVIB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.49, ALogP 2.77, HBA 9, HBD 1, PSA 104.44, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1OCc1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SYJZYYPQVSFERR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 531.63, ALogP 5.03, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): O=c1[nH]c2ccc(-n3cnnc3)cc2c(=O)n1O
InChIKey: PJHQDQUSOJNNGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 245.2, ALogP -0.49, HBA 7, HBD 2, PSA 105.8, QED 0.56
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: FPZLTQHJJZMUIR-PXLXIMEGSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 H118F mutant (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 514.6, ALogP 5.13, HBA 7, HBD 2, PSA 79.62, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: DMIDPYMXHVUIIM-QZTJIDSGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.5, ALogP 3.16, HBA 5, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(NCc1cccc(OCCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1
InChIKey: MGJMKQSWTURURF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 520.55, ALogP 3.69, HBA 8, HBD 3, PSA 134.88, QED 0.24
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CC[C@@H](Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)C1
InChIKey: HTAXKHSQCRXBDZ-AEFFLSMTSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.55, ALogP 0.02, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): Cc1ccc(F)c(CN2C[C@H](c3cn(C)c4ccccc34)[C@@H](N(C)C)C2)c1
InChIKey: OGKGBQXQHIIVRY-OFNKIYASSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.5, ALogP 4.16, HBA 3, HBD 0, PSA 11.41, QED 0.69
Compound (SMILES): CC1(C(=O)N2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: NSJMTJKYDCNXPE-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 565.56, ALogP 4, HBA 8, HBD 2, PSA 127.74, QED 0.37
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PSYWAFVSCSTZFG-HBKJHRGCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1539.81
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cccnc3)nn1)CCC2
InChIKey: HXLGDTLTDGOORD-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.39, ALogP 0.83, HBA 7, HBD 1, PSA 108.39, QED 0.78
Compound (SMILES): Clc1ccc2c(NCCCCCCCCCNc3c4c(nc5c3CCCC5)CCCC4)c3c(nc2c1)CCCC3
InChIKey: PRAJLGGOXMALPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AchE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 559.24, ALogP 9.17, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): N#Cc1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: FYYWXCPCCFSLEV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 354.37, ALogP 3.56, HBA 5, HBD 1, PSA 91.28, QED 0.6
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1c1cccc(Cl)c1
InChIKey: WCEVDLJTVKJBSG-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 291.71, ALogP 4.18, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2F
InChIKey: VKNIGNGTZIYLFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 426.56, ALogP 3.94, HBA 6, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): CC(=O)c1c(O)c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c1O
InChIKey: PUFVTIYJMOUQOF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.65, ALogP 6.52, HBA 8, HBD 6, PSA 155.52, QED 0.15
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCCCC)c(=O)c2c(C)cccc21
InChIKey: WJZNWBXIAMFKPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.58, HBA 5, HBD 1, PSA 73.1, QED 0.7
Compound (SMILES): CN1CCN(c2nc(N3CCOCC3)c3sc(CO)cc3n2)CC1
InChIKey: ONYUTRBXTXRRQK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.46, ALogP 0.77, HBA 8, HBD 1, PSA 64.96, QED 0.88
Compound (SMILES): c1ccc(OCC2CN(Cc3c[nH]c4ccccc34)CCO2)cc1
InChIKey: HVYFBECSQURUQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.41, ALogP 3.45, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): O=c1[nH]c(Cc2ccc(-c3ccccc3)cc2)nc2sc3c(c12)CCCCC3
InChIKey: RFPDXISRRBBOEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 5.51, HBA 3, HBD 1, PSA 45.75, QED 0.47
Compound (SMILES): CCN(Cc1csc(C)n1)C(C)c1cccc(O)c1
InChIKey: UCNSEHXGZHNSQW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 276.4, ALogP 3.74, HBA 4, HBD 1, PSA 36.36, QED 0.9
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)SC1=S
InChIKey: HBEQAAFPIZBXET-WQLSENKSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.41, ALogP 2.54, HBA 5, HBD 1, PSA 66.84, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2c[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: BHGNGKHGBLRBON-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.42, ALogP 2.15, HBA 4, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1-c1ccc(Cl)cc1
InChIKey: BCFYSDRYJKVTJC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.36, ALogP 5.02, HBA 6, HBD 3, PSA 108.72, QED 0.29
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5c(OC)ccc6ccccc56)c(=O)c34)C2)cn1
InChIKey: GJPXFAUFVBPEAG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 512.64, ALogP 4.72, HBA 8, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C)cs1
InChIKey: FZCPDWWAPWDXCR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 527.69, ALogP 5.37, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: OAYGXXRNERUMAL-LMKMVOKYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 511.5, ALogP 5.22, HBA 6, HBD 1, PSA 74.61, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: WSTBNDDBNXWHQU-CYBMUJFWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.54, ALogP 2.92, HBA 6, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1
InChIKey: UEFRPMPGLXAAKZ-YPOGWSRFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.91, ALogP 4.05, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1ccccc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAVVDBLWRLKEMI-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 352.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1223.85
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
InChIKey: IZURDRXMCYDUFB-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1
InChIKey: MLLQJNIKDWEEFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.38, ALogP 5.28, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): CCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: NKRNUYLZAXRLJU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.53, ALogP 3.76, HBA 7, HBD 2, PSA 71.54, QED 0.63
Compound (SMILES): COCCN(C)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C
InChIKey: KQHCGLJNNIZVTR-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.59, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1Cl
InChIKey: FHFKMBKXODPUFW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.85, ALogP 4.75, HBA 5, HBD 3, PSA 106.34, QED 0.46
Compound (SMILES): Cc1ccc(Oc2nc3cc(C#Cc4ccccc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: PDRSUSNUEHCSFJ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.84, ALogP 5.42, HBA 3, HBD 2, PSA 75.21, QED 0.45
Compound (SMILES): CC1C=C(c2ccnc(-n3ccn4c5c(cc4c3=O)CCCC5)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: VENUYTMBARZYHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 632.77, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.32
Compound (SMILES): Cl.NCC1OB(O)c2c(OCCF)ccc(Cl)c21
InChIKey: LXNXNYQIWVZEAO-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 259.47
Compound (SMILES): O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
InChIKey: VIXQYKRJXFZDNN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 348.74, ALogP 2.7, HBA 6, HBD 1, PSA 94.56, QED 0.74
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CCC(C)C)cc1
InChIKey: BHCDORRJLFLVSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(OCc3ccccc3)ccc21
InChIKey: BZTJRVCNFPFWRS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.37, ALogP 4.46, HBA 5, HBD 0, PSA 73.58, QED 0.39
Compound (SMILES): N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@@H]1C[C@H]2COCCN2C1
InChIKey: FKIABHJHRFTRQF-HJTJIVKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 525.56, ALogP 4.76, HBA 6, HBD 1, PSA 78.57, QED 0.38