lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)n2)c1
InChIKey: POWKQVBMRCSBOT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 684.77, ALogP 5.33, HBA 11, HBD 2, PSA 143.48, QED 0.21
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)nc(-c1cnc(-c3ccc(Cl)cc3)[nH]1)n2CCOC
InChIKey: GALXSGLZQVWBNV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.93, ALogP 3.77, HBA 6, HBD 2, PSA 94.06, QED 0.38
Compound (SMILES): COc1ccccc1Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: CLLIMIGBXYECCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid after 5 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.34, ALogP 2.77, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): COc1cccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)c1
InChIKey: MNCWVCGDSFWTPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid after 5 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.34, ALogP 2.77, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1O
InChIKey: JYTCZHIFJXFDTC-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.23, ALogP 4.59, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIKey: SEHLBLBZRVSJRM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D7 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.43, ALogP 3.96, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC)c(OCC3CC3)c2)cc1
InChIKey: CJQDZFCIYMWGCW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D7 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.41, ALogP 3.42, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIKey: QLHWIHMBBFYYLS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) expressed in Oncostatin M induced human HeLa cells incubated for 1 hr by luciferase reporter gene assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 390.79, ALogP 2.96, HBA 8, HBD 2, PSA 128.09, QED 0.44
Compound (SMILES): N=C(N)NC(=N)NCc1ccccc1
InChIKey: IBWXAMPUVRBFIS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 191.24, ALogP 0.19, HBA 2, HBD 5, PSA 97.78, QED 0.34
Compound (SMILES): N=C(N)NC(=N)N1CCN(c2ccccc2)CC1
InChIKey: LQWASOLNMNSTSB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.23, HBA 3, HBD 4, PSA 92.23, QED 0.42
Compound (SMILES): C#CCCC/C=C(\C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIKey: LXNZOJGPYBTQHD-BTEYVOOESA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Inhibition of M-CSF/sRANKL-induced mouse BMDM differentiation into osteoclast after 72 hrs by TRAP staining-based microscopic analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 839.18, ALogP 5.41, HBA 7, HBD 0, PSA 138.93, QED 0.09
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(F)c4ccccc4n3)cc2)n1
InChIKey: IFZCOOASNFNYRA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 410.45, ALogP 5.42, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CF)c4ccccc4n3)cc2)n1
InChIKey: BVACTAKTUVQLNT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 424.48, ALogP 5.75, HBA 5, HBD 0, PSA 52.83, QED 0.35
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CCCF)c4ccccc4n3)cc2)n1
InChIKey: OADIRORPIWSRQU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 452.53, ALogP 6.18, HBA 5, HBD 0, PSA 52.83, QED 0.28
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCF)c4ccccc4n3)cc2)n1
InChIKey: SSDLYRZGRCSRIU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(COCCF)c4ccccc4n3)cc2)n1
InChIKey: RQTWVCYZTPSQMG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 468.53, ALogP 5.76, HBA 6, HBD 0, PSA 62.06, QED 0.26
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: UWKQLVTVYOHHBY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 498.56, ALogP 5.64, HBA 7, HBD 0, PSA 71.29, QED 0.22
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: VVUGGFBNYXDJON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 542.61, ALogP 5.66, HBA 8, HBD 0, PSA 80.52, QED 0.17
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: UKTRVHIJARRJFL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 586.66, ALogP 5.67, HBA 9, HBD 0, PSA 89.75, QED 0.13
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1
InChIKey: ZKOWDUGTHJYVDX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 453.52, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(-n4cc(CCF)nn4)c4ccccc4n3)cc2)n1
InChIKey: WRLHTBBRLZXVDZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 505.56, ALogP 5.37, HBA 8, HBD 0, PSA 83.54, QED 0.28
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCCF)cc2)n1
InChIKey: ZSZNQYWHHOOOCY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(F)ccc4n3)cc2)n1
InChIKey: YLRYJAVQMZTDKA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 410.45, ALogP 5.42, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(CF)ccc4n3)cc2)n1
InChIKey: GOOCZSKXXSGRFQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 > 76 nM (pChEMBL 7.11899995803833)
Descriptors: MW 424.48, ALogP 5.75, HBA 5, HBD 0, PSA 52.83, QED 0.35
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(OCCF)ccc4n3)cc2)n1
InChIKey: VBFGGPMKYFNQOX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): COc1ccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1
InChIKey: OBTVYILXIRNVAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid after 5 mins by colorimetric method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.34, ALogP 2.77, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Br)cc1Br
InChIKey: KCWLXDNHGXTOTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.25, ALogP 5.63, HBA 4, HBD 1, PSA 48.47, QED 0.56
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Br)cc1CC
InChIKey: LWJXCUDUCRIMFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.41, ALogP 5.43, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1Br
InChIKey: OMQVTQBGVOMZKY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.8, ALogP 5.52, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Br)cc1Cl
InChIKey: WJKLXXLPARPKFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.8, ALogP 5.52, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(I)cc1C
InChIKey: XWTAPYZDRLZRPD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 478.38, ALogP 5.02, HBA 4, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C)cc1C
InChIKey: VQWFJCHKPPMPFF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 366.51, ALogP 4.72, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)(C)C)cc1Br
InChIKey: MJSWCHNBFDPOGD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.46, ALogP 6.17, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Br)cc1C
InChIKey: SFDGNUDKIIUTOR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 431.38, ALogP 5.18, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C)cc1Br
InChIKey: UISHDOZKMNUZRV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 431.38, ALogP 5.18, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C)cc1Cl
InChIKey: HKPIHZIFJQUUNM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 386.93, ALogP 5.07, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1C
InChIKey: QGCLOULUROBOKJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.93, ALogP 5.07, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1N(C)C(=O)CN2c1ccc(Br)cc1Br
InChIKey: RSHLUFXLPYPJHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 510.27, ALogP 5.66, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): Cc1cc(N(C)C)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2
InChIKey: MBWXBLKHKYOTSW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.32, ALogP 4.43, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CCN(C)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br
InChIKey: KZTUDHOMEDPIIR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 417.35, ALogP 4.82, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br
InChIKey: IXFAJVFSWDWHJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 459.43, ALogP 5.99, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): Cc1cc(N(C)C)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2CCF
InChIKey: OYZLFIMAAMUTKT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.37, ALogP 4.8, HBA 4, HBD 0, PSA 39.68, QED 0.66
Compound (SMILES): CCN(CC)c1cc(C)nc2c1N(CCF)C(=O)CN2c1ccc(C(C)C)cc1Br
InChIKey: RIPXQDQYOAEAOZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 477.42, ALogP 5.58, HBA 4, HBD 0, PSA 39.68, QED 0.52
Compound (SMILES): Cc1cc(N(C)C)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2C/C=C/CF
InChIKey: WGWSTHSUUAGNHW-VOTSOKGWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.41, ALogP 5.35, HBA 4, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): Cc1cc(N(C)C)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2CCCCF
InChIKey: SIOIYTNQBWBKQG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 477.42, ALogP 5.58, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: NPYOAANRTJNYEB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by FLIPR assay
Measurement: EC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.44, ALogP 5.16, HBA 4, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): CCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: VHCQHSPPDMHXHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by FLIPR assay
Measurement: EC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 424.47, ALogP 5.55, HBA 4, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: KMOUZXDTNSERJT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by FLIPR assay
Measurement: EC50 = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 438.5, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: VTKCOTFVRNNOBG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by FLIPR assay
Measurement: EC50 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.41, ALogP 4.86, HBA 4, HBD 2, PSA 75.99, QED 0.6
Compound (SMILES): COCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: VEFXGRBSUPRYRJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by FLIPR assay
Measurement: EC50 = 103.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 454.49, ALogP 5.18, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(=O)c1ccccc1
InChIKey: AEFMOQSDICPVTE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.63, ALogP 6.41, HBA 6, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc2ccccc2c1
InChIKey: NLBZFACKMBWYLS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 560.68, ALogP 8.05, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C1CC1
InChIKey: IGUPLVHKSBMYFU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.58, ALogP 5.93, HBA 5, HBD 2, PSA 76.66, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1
InChIKey: JZMNTBJDPBSXGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 516.66, ALogP 7.1, HBA 5, HBD 2, PSA 76.66, QED 0.31
Compound (SMILES): CCCC(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)P(=O)(OCC)OCC
InChIKey: XBYMLVRIDQSHCE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.6, ALogP 6.32, HBA 5, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: MEJOXPBCKYZBQL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 490.63, ALogP 6.57, HBA 5, HBD 2, PSA 76.66, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(CC(C)(C)C)Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: NQRLJLKICALGPK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.65, ALogP 6.96, HBA 5, HBD 2, PSA 76.66, QED 0.32
Compound (SMILES): CC(C)(C)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIKey: QYBHTSMHRDOQKE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.57, ALogP 7.65, HBA 5, HBD 2, PSA 76.66, QED 0.21
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: ZXIKFOWXOKDIMY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 518.68, ALogP 7.35, HBA 5, HBD 2, PSA 76.66, QED 0.32
Compound (SMILES): CCCCOP(=O)(OCCCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: TXWKVVKKPJEFJN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 546.73, ALogP 8.13, HBA 5, HBD 2, PSA 76.66, QED 0.18
Compound (SMILES): CC(C)COP(=O)(OCC(C)C)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: QTBGYLBXNGNKTO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.73, ALogP 7.84, HBA 5, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): CC(C)(C)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIKey: LGBWJQJTJFSVCT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 614.77, ALogP 8.93, HBA 5, HBD 2, PSA 76.66, QED 0.2
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: SSHGMJSYGUJEMO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 505.64, ALogP 6.5, HBA 5, HBD 3, PSA 88.69, QED 0.32
Compound (SMILES): CC(C)(C)C(Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIKey: GKWDVROASXZDLJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 613.58, ALogP 7.59, HBA 5, HBD 3, PSA 88.69, QED 0.19
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: MMTHPMZOCYZJLE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 533.69, ALogP 7.28, HBA 5, HBD 3, PSA 88.69, QED 0.28
Compound (SMILES): CCCCOP(=O)(OCCCC)C(Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: LKYVTIPIJPBCEX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.75, ALogP 8.07, HBA 5, HBD 3, PSA 88.69, QED 0.16
Compound (SMILES): CC(C)COP(=O)(OCC(C)C)C(Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIKey: WZFANDZSVAHWIM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 561.75, ALogP 7.78, HBA 5, HBD 3, PSA 88.69, QED 0.23
Compound (SMILES): CC(C)(C)C(Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIKey: JBCJILFUSQMNOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 629.78, ALogP 8.87, HBA 5, HBD 3, PSA 88.69, QED 0.17
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C2CCCCC2)cc1)C(C)(C)C
InChIKey: GIGFXVATEPDSAG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.55, ALogP 5.93, HBA 5, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)c2ccc(OC(F)(F)F)cc2)cc1)C(C)(C)C
InChIKey: BLYBUMYPVTVMTG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.5, ALogP 6.57, HBA 6, HBD 2, PSA 85.89, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
InChIKey: LRVZXGMQJYEUPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D7 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 377.39, ALogP 4.02, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): Fc1ccc(Nc2ncnc3sccc23)cc1Cl
InChIKey: SDZQYPACAPOYTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 279.73, ALogP 4.23, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Fc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIKey: FMHIYAGUZGTJDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 333.82, ALogP 5.11, HBA 4, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3ccccc23)cc1C
InChIKey: AFOPWEJINDVVQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 4.25, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3sccc23)cc1C
InChIKey: ZIKVLGJYVJWPSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 4.31, HBA 6, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1C
InChIKey: MLTVDTBSGMYDAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 5.19, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC
InChIKey: VCLVPTJGTKXMSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 494.35, ALogP 5.8, HBA 6, HBD 3, PSA 97.4, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MJTPRNMULDHJJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.3, ALogP 5.78, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: BGHFCXDUPAVIJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.33, ALogP 5.84, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: CGWDFIYFJPIFIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.42, ALogP 6.72, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): Fc1ccc(Oc2ncnc3ccccc23)cc1Cl
InChIKey: AEMMKQSFEPMYMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 274.68, ALogP 4.21, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Fc1ccc(Oc2ncnc3sccc23)cc1Cl
InChIKey: SPSDQIXLVWRWEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.71, ALogP 4.28, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Fc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIKey: WZBLZSGRNJLQHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.8, ALogP 5.15, HBA 4, HBD 0, PSA 35.01, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: KRYMXUQXTLPQFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.32, HBA 7, HBD 1, PSA 91.8, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3ccccc23)cc1C
InChIKey: DQBHWDLNZDTVBB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.35, ALogP 4.3, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3sccc23)cc1C
InChIKey: RTLLRFQLHWIAPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 329.38, ALogP 4.36, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)c(Cl)c3)c2cc1OC
InChIKey: PVSKUFZJHRTTHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.78, ALogP 6.5, HBA 6, HBD 2, PSA 94.6, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MOEODMGOTIIAHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.28, ALogP 5.83, HBA 4, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: PUIMLXYJXGFFNV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.31, ALogP 5.89, HBA 5, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): Cc1cc(Oc2ncnc3sccc23)ccc1NC(=O)Nc1cccc(Br)c1
InChIKey: XKJJQMZZLNLNRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.34, ALogP 6.2, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1ccc(Oc2ncnc3sccc23)cc1Cl
InChIKey: BHCTVLPFBNCLFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.76, ALogP 6.54, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: GDCAJIUCFRKHLA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 495.4, ALogP 6.77, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): Clc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIKey: IEPMWOYSCMMVNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.82, ALogP 5.15, HBA 4, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1ccc2c(c1)SCc1cnc(Nc3ccccc3)nc1-2
InChIKey: NVEZMSZXHKLMSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.41, ALogP 4.5, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(OC)cc2SC3)cc1
InChIKey: MTJGZVIQMHPUTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 351.43, ALogP 4.51, HBA 6, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COc1ccc2c(c1)SCc1cnc(Nc3ccc(Cl)cc3)nc1-2
InChIKey: HQIGRNOEKLAIHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.85, ALogP 5.15, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)SCc1cnc(Nc3ccccc3)nc1-2
InChIKey: IXOZLNXGNORHSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.82, ALogP 5.15, HBA 4, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: YBRIVXKFUFUDFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay
Measurement: IC50 = 21560 nM (pChEMBL 4.670000076293945)
Descriptors: MW 355.85, ALogP 5.15, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Clc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: KRPKPDYONWEWGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 360.27, ALogP 5.8, HBA 4, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)N[C@]3(C)CCc4nn5c(C)ccc(O)c5c4C3)c(Cl)c2)n1
InChIKey: IRUQGJGQVYQAAP-HSZRJFAPSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.38, ALogP 4.22, HBA 7, HBD 2, PSA 97.34, QED 0.45
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIKey: BTLLBQAWERPXAO-HSZRJFAPSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 469.38, ALogP 4.52, HBA 6, HBD 1, PSA 77.11, QED 0.48
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1ccc(-n2cnc(C)n2)cc1Cl)(c1ccccc1)C3
InChIKey: RZBLGHCLFXYZML-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 497, ALogP 5, HBA 6, HBD 1, PSA 77.11, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
InChIKey: FUFZNIPCWZLVGH-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 497, ALogP 5.16, HBA 6, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)N[C@]3(C)CCc4[nH]c5c(C)cccc5c4C3)c(Cl)c2)n1
InChIKey: GMKATFWNCVLCOD-XMMPIXPASA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 267.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.39, ALogP 5.35, HBA 4, HBD 2, PSA 75.6, QED 0.43