lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at human RORalpha (272 to 557 residues) co-expressed with Gal4-luciferase reporter in human Jurkat cells incubated for 18 hrs by Steady-Glo luciferase reporter based luminescence analysis
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-SCH23390 from D4 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 304.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(O)c2ccccc2)n1
InChIKey: OJSKWCXPUVTNCF-UKOIWPHMSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to TAF1 BD 2 (unknown origin)
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.4, ALogP 1.66, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: JQCQAOKPLACZCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-SCH23390 from D4 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-SCH23390 from D4 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]25-hydroxycholesterol from human N-terminal His-tagged RORgammaT LBD (262 to 508 residues) expressed in Escherichia coli preincubated for 10 mins followed by addition [3H]25-OH cholesterol and measured after 10 mins by scintillation proximity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-SCH23390 from D4 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: JQCQAOKPLACZCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse LBD fused FXR in HEK293 cells incubated for 30 min by envision plate reader method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: RNA-binding protein FXR2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51116
Assay: Agonist activity at human FXR2 expressed in Huh-7 cells coexpressing BSEP relative to GW2064
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 97.65 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: RNA-binding protein FXR2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51116
Assay: Agonist activity at human FXR2 expressed in HEK293 cells coexpressing human FGF19 incubated for 24 hrs by ELISA analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 117.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: RNA-binding protein FXR2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51116
Assay: Agonist activity at human FXR2 expressed in HEK293 cells coexpressing IBABP
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GalphaoA preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 37.35 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 52.91 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: RNA-binding protein FXR2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51116
Assay: Agonist activity at human FXR2 expressed in Huh-7 cells coexpressing BSEP
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 45.43 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 95.94 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 51.96 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: HXCBQRLIGJTEDT-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 443.9, ALogP 4.27, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 225.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-UNXOBOICSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: WYGCUPDNENIRQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 572.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 328.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-UNXOBOICSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 signaling pathway in human whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation incubated for 60 mins followed by IFN-alpha addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: WYGCUPDNENIRQH-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signaling pathway in human whole blood assessed as reduction in IL-12 induced STAT4 phosphorylation incubated for 60 mins followed by IL-12 addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signaling pathway in human whole blood assessed as reduction in IL-23 induced STAT3 phosphorylation incubated for 60 mins followed by IL-23 addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 652.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signaling pathway in human whole blood assessed as reduction in IL-21 induced STAT3 phosphorylation incubated for 60 mins followed by IL-21 addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1611.7 nM (pChEMBL 5.789999961853027)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human p110alpha/p85alpha using PIP2 as substrate in presence of ATP measured by HTRF assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 signaling pathway in human whole blood assessed as reduction in IL-27 induced STAT3 phosphorylation incubated for 60 mins followed by IL-27 addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human p110beta/p85alpha using PIP2 as substrate in presence of ATP measured by HTRF assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human p110delta/p85alpha using PIP2 as substrate in presence of ATP measured by HTRF assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha H1047R mutant/p85alpha (unknown origin) using PIP2:3PS lipid kinase as substrate in presence of ATP measured by ADP-Glo lipid kinase assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha E542K mutant/p85alpha (unknown origin) using PIP2:3PS lipid kinase as substrate in presence of ATP measured by ADP-Glo lipid kinase assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: WYGCUPDNENIRQH-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CCNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c1Cl
InChIKey: ZNUSABOZHDKQTJ-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.96, ALogP 2.83, HBA 8, HBD 3, PSA 117.87, QED 0.56
Compound (SMILES): Fc1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)nc1
InChIKey: XHLJXXYXMXBPCH-HOCLYGCPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 345.38, ALogP 1.41, HBA 7, HBD 0, PSA 65.3, QED 0.82
Compound (SMILES): Cc1cccc(C)c1C1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)C1
InChIKey: FBZYZZRZXODGDD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.89, ALogP 5, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cnccc12
InChIKey: HWMPBLQDVHMEKV-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1
InChIKey: OANBTPJXZDWCDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 553.67, ALogP 4.25, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): C[n+]1ccc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1.[Cl-]
InChIKey: BCBDHBSEJZUWDG-FSRHSHDFSA-M
Target: Calmodulin-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27482
Assay: Inhibition of CALML3 (unknown origin) assessed as apparent protein translation inhibition constant incubated for 5 hrs by SDS gel electrophoresis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.41, ALogP 3.3, HBA 3, HBD 1, PSA 53.65, QED 0.71
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1c[nH]nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: ZWOFQEAXWDXEGF-SBUREZEXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.51, ALogP 4.19, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): Cc1cc(-c2cccc(C#N)c2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: DJJNZNAVQZVYTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.46, ALogP 5.31, HBA 7, HBD 2, PSA 120.64, QED 0.45
Compound (SMILES): COC(=O)[C@H]1CN(CCSc2cccs2)CCN1CCCc1c(F)cnc2ccc(OC)cc12
InChIKey: BUXNBSZOVPKMSP-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.67, ALogP 4.33, HBA 8, HBD 0, PSA 54.9, QED 0.3
Compound (SMILES): COC(=O)N1CCC(Cn2c(Cc3ccccc3)nc3cc(C)ccc32)CC1
InChIKey: GYOFZMDAUCITIP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.49, ALogP 4.41, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc(Cl)c(O)cc1O
InChIKey: JPSRCVPTFZHINR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.76, ALogP 2.14, HBA 5, HBD 4, PSA 110.1, QED 0.5
Compound (SMILES): O=C1C(=O)N(CC2(c3ccccc3)CC2)c2ccc(F)cc21
InChIKey: HUVTWNZSJRMZQB-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 295.31, ALogP 3.09, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: QMPBBNUOBOFBFS-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human recombinant caspase 2 expressed in Escherichia coli using Z-VDVAD-AFC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by measuring amount of AFC formed by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.89, ALogP 1.75, HBA 10, HBD 1, PSA 120.68, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: HDOKKAMQZREOLG-XQNSMLJCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-labelled BID-BH3 from MCL-1 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.48, ALogP 3.16, HBA 6, HBD 1, PSA 105.14, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: STEHEMHSOBIXGI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 560.6, ALogP 5.83, HBA 9, HBD 4, PSA 134.57, QED 0.18
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCC2)cc1
InChIKey: HTYAUVPWXCEUDN-IBGZPJMESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 380.42, ALogP 3.05, HBA 3, HBD 2, PSA 85.23, QED 0.84
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(C)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: XRRPTVIGGXWWAK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.42, ALogP 7.06, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CNc1ccc(CC(=O)O)cc1)c1ccc(Cl)cc1F
InChIKey: MFNBDHZVNWSVHQ-XIWNBUHBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 724.63, ALogP 8.15, HBA 5, HBD 5, PSA 127.76, QED 0.11
Compound (SMILES): Nc1nc(-c2ccccc2[N+](=O)[O-])c2ccccc2n1
InChIKey: WMDHZGKZUFYNFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP 2.79, HBA 5, HBD 1, PSA 94.94, QED 0.57
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)OCCCCC(=O)NCCN(C)c1ccc3ncc(n3n1)C#C2
InChIKey: SSTIMZHRJKXPQP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 625.05, ALogP 5.48, HBA 7, HBD 2, PSA 100.86, QED 0.29
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3F)ccc2NC1=O
InChIKey: FCLBRIGJMXYFOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.36, ALogP 3.62, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): COc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1
InChIKey: SIVPOEPNFMZRLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.49, ALogP 5.24, HBA 7, HBD 3, PSA 100.99, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n(C5CCN(C(=O)CO)CC5)c4n3)cc2)CC1
InChIKey: LNRDSAPTFJHPFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 559.65, ALogP 3.36, HBA 10, HBD 3, PSA 114.68, QED 0.31