lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2cnccn2)CC3)cc1
InChIKey: AFTNBFPWLCGBFC-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1
InChIKey: PITUAFPHQAKRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.47, ALogP 1.77, HBA 6, HBD 3, PSA 91.41, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIKey: FYENGIZLDIXPSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.59, ALogP 3.41, HBA 7, HBD 2, PSA 108.92, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(C)(=O)=O)C3)cc1
InChIKey: FIPDNVBPIVBENA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.56, ALogP 1.44, HBA 7, HBD 2, PSA 116.76, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC)C3)cc1
InChIKey: GAIJXTJKNCULPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.5, ALogP 2.25, HBA 7, HBD 2, PSA 108.92, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1
InChIKey: ZJTUKGNZFLSUBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 486.58, ALogP 3.32, HBA 6, HBD 2, PSA 99.69, QED 0.57
Compound (SMILES): CCNC(=O)Oc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1
InChIKey: PJUTWGKLVJYVSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.56, ALogP 3.29, HBA 7, HBD 1, PSA 96.89, QED 0.59
Compound (SMILES): CCOC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1
InChIKey: HFEWHYSZZPFSCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.56, ALogP 3.75, HBA 7, HBD 1, PSA 96.89, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIKey: GONDQBGXBXPIQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.54, ALogP 2.47, HBA 8, HBD 2, PSA 108.4, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)C3)cc1
InChIKey: NGBLEGHCNFJJEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 468.56, ALogP 3.37, HBA 7, HBD 2, PSA 108.92, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1
InChIKey: ICPFKVCUIBCOAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 368.44, ALogP 1.72, HBA 6, HBD 3, PSA 91.41, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1
InChIKey: ZXQOTUSTYCUIBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.52, ALogP 2.43, HBA 8, HBD 2, PSA 108.4, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(S(C)(=O)=O)C3)cc1
InChIKey: SEKIFRCYOFMYMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 446.53, ALogP 1.4, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): C[S+]([O-])c1cc(F)c(NC(=O)C2=NOC3(CCN(c4nc(-c5ccccc5)no4)CC3)C2)cc1F
InChIKey: JZODUXZHHVKUCB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP level after 45 mins by ALPHAscreen cAMP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.52, ALogP 3.51, HBA 8, HBD 1, PSA 115.91, QED 0.53
Compound (SMILES): N#Cc1cc(F)c(NC(=O)C2=NOC3(CCN(c4nc(-c5ccccc5)no4)CC3)C2)cc1F
InChIKey: NORKIELCZLVWEV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP level after 45 mins by ALPHAscreen cAMP assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.43, ALogP 3.64, HBA 8, HBD 1, PSA 116.64, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)Nc1cc(F)c(C#N)cc1F)=NO2
InChIKey: VLAWYUXSYNOAQE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP level after 45 mins by ALPHAscreen cAMP assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 420.42, ALogP 3.32, HBA 6, HBD 1, PSA 104.02, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Nc3ccc(S(C)(=O)=O)cc3Br)CC2)CC1
InChIKey: OGGSMYNGPMPXSQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP level after 45 mins by ALPHAscreen cAMP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.49, ALogP 4.5, HBA 5, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CNc1nc(OC2CCN(C(=O)OC(C)C)CC2)c2c(n1)N(c1ccc(S(C)(=O)=O)cc1F)CC2
InChIKey: MISNLMLANYSKKJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.59, ALogP 3.14, HBA 9, HBD 1, PSA 113.96, QED 0.63
Compound (SMILES): CC(C)OC(=O)N1CCC(Nc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: YFCPLEXUWLGAKY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.56, ALogP 3.13, HBA 8, HBD 1, PSA 104.73, QED 0.7
Compound (SMILES): CC(C)OC(=O)N1CCC(N(C)c2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: SLSPNYOCUFUUHM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.59, ALogP 3.16, HBA 8, HBD 0, PSA 95.94, QED 0.63
Compound (SMILES): CC(C)OC(=O)N1CCC(Sc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: YEZQIIRCXXNHPM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.61, ALogP 3.81, HBA 8, HBD 0, PSA 92.7, QED 0.58
Compound (SMILES): CC(C)OC(=O)N1CCC(S(=O)(=O)c2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: CWRDXTYWWPDYPS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.61, ALogP 2.5, HBA 9, HBD 0, PSA 126.84, QED 0.54
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CC(C)N3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: DDIVZSGFRUFEDT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 3.49, HBA 8, HBD 0, PSA 101.93, QED 0.63
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cn2)CC1
InChIKey: SRWRKDGAKWGNNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.54, ALogP 2.36, HBA 9, HBD 0, PSA 114.82, QED 0.66
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)nc2)CC1
InChIKey: FXJBECPXZWLMCN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.54, ALogP 2.36, HBA 9, HBD 0, PSA 114.82, QED 0.66
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(C#N)cn2)CC1
InChIKey: LGVAIDIPCQUDQU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.46, ALogP 2.83, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(F)cn2)CC1
InChIKey: SSNDJZBLMUHRNM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.44, ALogP 3.09, HBA 7, HBD 0, PSA 80.68, QED 0.78
Compound (SMILES): Cc1ncccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21
InChIKey: UTACZNPUGSYRHK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 3.26, HBA 7, HBD 0, PSA 80.68, QED 0.78
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(C#N)c(F)c2)CC1
InChIKey: TWCHLIQJSGQBEV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.46, ALogP 3.57, HBA 7, HBD 0, PSA 91.58, QED 0.74
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIKey: ZSQFUAXMTVBXLK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.55, ALogP 3.1, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc([S+]([O-])N(C)C)cc2)CC1
InChIKey: YDOYWLYWLCMJMN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.6, ALogP 3.14, HBA 8, HBD 0, PSA 94.09, QED 0.59
Compound (SMILES): CSc1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1F
InChIKey: JYXXXSZLUUVWRR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.55, ALogP 4.42, HBA 7, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21
InChIKey: QTPXWAYFIFJGGF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.58, ALogP 3.27, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: AYDNCPUQJHOLMO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.55, ALogP 3.1, HBA 8, HBD 0, PSA 101.93, QED 0.62
Compound (SMILES): CCCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: ZFFXCNQBNKCWOX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.57, ALogP 3.49, HBA 8, HBD 0, PSA 101.93, QED 0.54
Compound (SMILES): CC(C)COC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: RIXRXGYTQCHPBY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.57, ALogP 3.35, HBA 8, HBD 0, PSA 101.93, QED 0.61
Compound (SMILES): CC(C)(C)COC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: SXSMMTDDUZRWTE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.6, ALogP 3.74, HBA 8, HBD 0, PSA 101.93, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OCCF)CC4)ncnc32)c(F)c1
InChIKey: GGKASKLGELROGE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.51, ALogP 2.66, HBA 8, HBD 0, PSA 101.93, QED 0.62
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(CO)cc3oc2=O)c1
InChIKey: BBUFFGPKCMWCSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3oc2=O)c1
InChIKey: KOFFKTIBACXUQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 564.75
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(N)(=O)=O
InChIKey: CRSZBBYHHDCMTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 266.32, ALogP 1.91, HBA 4, HBD 1, PSA 86.19, QED 0.9
Compound (SMILES): CCNS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: RTJPPXVTEHIEDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.38, ALogP 2.57, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N(C)C1CCCC1
InChIKey: ONUKWYBZXUKVSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.47, ALogP 3.53, HBA 5, HBD 0, PSA 72.64, QED 0.81
Compound (SMILES): CCN(C1CCCC1)S(=O)(=O)c1cc(-c2c(C)noc2C)ccc1OC
InChIKey: HONVADOKRZTBCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.49, ALogP 3.92, HBA 5, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCC1
InChIKey: NPQVJTLWIZJTET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.41, ALogP 3.05, HBA 4, HBD 0, PSA 63.41, QED 0.87
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCCC1
InChIKey: QKIZLQASTHBCLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.44, ALogP 3.44, HBA 4, HBD 0, PSA 63.41, QED 0.86
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCNCC1
InChIKey: HYOQSAJMQNECHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.43, ALogP 1.86, HBA 5, HBD 1, PSA 75.44, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCNCC1
InChIKey: XQWKMFVPDAAVEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 351.43, ALogP 1.56, HBA 6, HBD 1, PSA 84.67, QED 0.9
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: MLINPHLNCWOFRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.41, ALogP 2.29, HBA 5, HBD 0, PSA 72.64, QED 0.86
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: BMGQMFHTPSJIIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.41, ALogP 1.99, HBA 6, HBD 0, PSA 81.87, QED 0.84
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCNCC1
InChIKey: JJMLGJLFFAUARR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.46, ALogP 2.3, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCNCC1
InChIKey: VIAPGKPJAXZIMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 365.46, ALogP 2, HBA 6, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCNC1
InChIKey: MBPQBSOJNLSBMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 2.3, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCNC1
InChIKey: UPPXBXOYPZLBFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 365.46, ALogP 2, HBA 6, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1cccc(S(=O)(=O)NC2CC2)c1
InChIKey: NKCXFZUAZYBPGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 292.36, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(C)c1-c1ccc(O)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: PGPYYMNVIROGNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.41, ALogP 2.88, HBA 5, HBD 2, PSA 92.43, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1ccc(OCCN2CCNCC2)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: HOSLTVHKUMGQOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.59, ALogP 2.46, HBA 7, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc(OCCCN2CCOCC2)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: AXHJWOJNGFRTGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 463.6, ALogP 3.28, HBA 7, HBD 1, PSA 93.9, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1
InChIKey: DRXUCZBMTLNYCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.39, ALogP 2.71, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1
InChIKey: JZOMZTBBAILTQJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.39, ALogP 2.41, HBA 5, HBD 1, PSA 81.43, QED 0.91
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: YTFPNQZFSVSZGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.44, ALogP 3.49, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: UVCXALYNQLGUTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.44, ALogP 3.19, HBA 5, HBD 1, PSA 81.43, QED 0.9
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCCC1
InChIKey: PAXZSBFZQIWSKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.47, ALogP 3.88, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: MVONBAJIJXJZNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 342.42, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: QXAPWPVUMQBBCB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.42, ALogP 3.77, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: WGMAQYUYNQXUDX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: QQHAEBNIGSWFDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.86, ALogP 4.42, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: RCYMFVYTSIXHHI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: UGZJMSVKXJNNSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: ZZWKKPJOUHFHRP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1OC
InChIKey: QJXGOABVFOATSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)c1
InChIKey: JSUYLKKHYGOFLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)c1
InChIKey: GVZJAPYHAKPDMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)cc1
InChIKey: AJEBJZBGRXUSEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)cc1
InChIKey: CBDNQLWEBDFRNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCc1ccccc1
InChIKey: WWWXTNNNFFUVPX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 356.45, ALogP 3.75, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCc1ccccc1
InChIKey: QKQSHKXIHWMZBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.45, ALogP 3.45, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCc1ccccc1
InChIKey: HUJNTKAIOQIUQI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 370.47, ALogP 3.79, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCCc1ccccc1
InChIKey: DRGJJHYJRRBMNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.5, ALogP 4.18, HBA 4, HBD 1, PSA 72.2, QED 0.62
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: YEJMUBAWJLSIGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.4, ALogP 2.19, HBA 5, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCCO
InChIKey: CSJAANWZLHJVMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.4, ALogP 1.93, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC(C)(C)C
InChIKey: ZPZYOXJIFOEOCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.43, ALogP 3.34, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ncc2n1CC(=O)O
InChIKey: DEKLQJYMIZJDHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.26, ALogP 4.89, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2ncccc2n1CC(=O)O
InChIKey: RPTJDWOOXCUQHW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from CRTH2 expressed in CHO cells after 1 hr by beta counting analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 332.81, ALogP 4.23, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(F)cc1
InChIKey: BJINUHXRLLDZQJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.52, ALogP 5.74, HBA 5, HBD 1, PSA 75.19, QED 0.32
Compound (SMILES): CCc1nc2c(F)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1
InChIKey: PUKHCPWRVXQTQD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in K562 cells after 60 mins by scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 471.44, ALogP 4.78, HBA 6, HBD 1, PSA 86.47, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2ccc(Cl)cc2)n1)c1ccc(Oc2cc3c(cc2Cl)[C@H](C(=O)O)CCO3)cc1
InChIKey: GWDVHHFYMYWYNA-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in K562 cells after 60 mins by scintillation counting in presence of 4% human serum albumin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.38, ALogP 7.05, HBA 5, HBD 2, PSA 97.75, QED 0.27
Compound (SMILES): Cc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ncc(S(C)(=O)=O)cc1Br
InChIKey: WVYRHNMFOXUGGH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 468.3, ALogP 4.27, HBA 5, HBD 1, PSA 93.56, QED 0.6
Compound (SMILES): Cc1cc(CC(=O)O)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: HXOYSHLKWXSHGV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in K562 cells after 60 mins by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.36, ALogP 3.63, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): CCc1nn(Cc2ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(CC)c1CC(=O)O
InChIKey: BVVBEXYKNSJRJM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.91, ALogP 5.93, HBA 4, HBD 1, PSA 64.35, QED 0.41
Compound (SMILES): CCc1c(CC(=O)O)c(C2CC2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ZAFHJJGXDOWBEY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.48, ALogP 5.27, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(CNS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: COJBRJBTCYULNW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 603.46, ALogP 6.28, HBA 5, HBD 3, PSA 121.8, QED 0.2
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1
InChIKey: OPXIRFWNLBDKQB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 in human whole blood
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 500.52, ALogP 5.74, HBA 3, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: MPEHLMJOBXIHAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 in human whole blood
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.44, ALogP 4.77, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): C[C@H](Oc1ccc(F)cc1-c1ccc(C(=O)N2CCCC2(C)C)c(Cl)c1)C(=O)O
InChIKey: AFIDJUXVZLKEJK-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human eosinophils assessed as inhibition of PGD2-induced shape change by gated autofluorescence forward scatter analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.88, ALogP 5.01, HBA 3, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: WQNYJRIRCUZJJO-NTEUORMPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 551.64, ALogP 6.48, HBA 5, HBD 3, PSA 113.57, QED 0.22
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: QIKHXKPKHSBWTR-GIJQJNRQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 596.13, ALogP 7.55, HBA 4, HBD 3, PSA 100.43, QED 0.18
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)nc1
InChIKey: LEMKJLWZCSZLJU-GZTJUZNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 576.7, ALogP 6.6, HBA 5, HBD 3, PSA 113.32, QED 0.2
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: KBQRHEVOBYQPPE-QGOAFFKASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 550.66, ALogP 6.14, HBA 5, HBD 3, PSA 113.32, QED 0.23
Compound (SMILES): Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: FNEMLYLQYCOWSI-LICLKQGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 585.1, ALogP 6.8, HBA 5, HBD 3, PSA 113.32, QED 0.2
Compound (SMILES): Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1F
InChIKey: IXSKNUYJVTZORV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from CRTH2 expressed in HEK293 cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 411.45, ALogP 3.71, HBA 5, HBD 1, PSA 75.85, QED 0.69
Compound (SMILES): Cc1c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: VURBJTJUNFTLRH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 in human whole blood
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.42, ALogP 3.17, HBA 4, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): Cc1c(Cc2nc3ccccc3s2)c2cc(F)ccc2n1CC(=O)O
InChIKey: XWZXWQGSDNDQMJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 in human whole blood
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 354.41, ALogP 4.37, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1Cc1ccc2ccccc2c1
InChIKey: GHOGYZUCIXMVBX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonistic activity at CRTH2 in human eosinophils assessed as inhibition of PGD2-induced calcium mobilization after 60 mins by Fluo-3 based fluorescence assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.39, ALogP 4.92, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): Cc1c(Cc2ccc3ccccc3c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: BYKXFHSGUBZCES-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 in human whole blood
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.39, ALogP 4.92, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1Cc1nc2ccccc2s1
InChIKey: RUDKYCJFISENJV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 in human whole blood
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.41, ALogP 4.37, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)CC2
InChIKey: ALBKAOWBUCIGIR-JOCHJYFZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in HEK293 cells after 90 mins by TopCount analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.54, ALogP 5.06, HBA 3, HBD 2, PSA 71.33, QED 0.4