lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](C(=O)Nc1cnns1)c1ccc(Cl)cc1
InChIKey: YTYURDNHTXYUEE-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 295.8, ALogP 3.57, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC(C)[C@H](C(=O)NC1=NCCS1)c1ccc(Cl)cc1
InChIKey: BDZXBWOFMCKTQQ-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 296.82, ALogP 3.3, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): CC(C)[C@H](C(=O)NC1=NC(=O)CS1)c1ccc(Cl)cc1
InChIKey: CKPQCSHEGWVPOJ-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.81, ALogP 2.83, HBA 3, HBD 1, PSA 58.53, QED 0.93
Compound (SMILES): CC(C)C(C(=O)Nc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIKey: JSPSFVSQBCVECE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.87, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)NC1CCC(F)(F)CC1
InChIKey: JWYYICIQUOHIKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 506.38, ALogP 6.57, HBA 4, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): COCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=S)NC1CCC(F)(F)CC1
InChIKey: ZVFXKNSYECSLJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 522.45, ALogP 7.11, HBA 4, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CO)(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: AQHYVBHJINDJIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.04, ALogP 2.51, HBA 7, HBD 2, PSA 137.92, QED 0.44
Compound (SMILES): CC(O)C1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: IFMQEBQRWGTZFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 623.07, ALogP 2.9, HBA 7, HBD 2, PSA 137.92, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(F)(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: BJSKDMOWRPAVMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 597.01, ALogP 3.24, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): N#CC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: IFAMLNFJELVQSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 604.03, ALogP 3.05, HBA 7, HBD 1, PSA 141.48, QED 0.48
Compound (SMILES): C=CCOC(=O)NCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: RGWHQFVQMFBARM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 692.13, ALogP 3.43, HBA 8, HBD 2, PSA 156.02, QED 0.27
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: JYNPEZDAIHSJHW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 440.95, ALogP 5.96, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): CCCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: XDSUZROBCUROQA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.5, ALogP 6.33, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIKey: FLQMNHODIBPHAJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.5, ALogP 5.3, HBA 6, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)c1
InChIKey: LBPQARCLPTVEGQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.87, ALogP 6.07, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(-c5cccnc5)o4)nn3)CC1)O2
InChIKey: NSIYCBCGTVBBIZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.48, ALogP 4.97, HBA 8, HBD 0, PSA 90.06, QED 0.39
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2C3=O)nn1
InChIKey: VNTNEWYQZVBSIS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.52, ALogP 2.97, HBA 6, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCc4ccccc4C3=O)CC2)nn1
InChIKey: FQIFULLUVUVEGR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 3.36, HBA 6, HBD 2, PSA 95.42, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1.[Cl-]
InChIKey: LCXGSWXECDJESI-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using precleaved LTR DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.6, ALogP 6.57, HBA 1, HBD 0, PSA 8.81, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1.F[P-](F)(F)(F)(F)F
InChIKey: DLCJUSZZKVAPPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.6, ALogP 6.57, HBA 1, HBD 0, PSA 8.81, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIKey: DMEDSJKEUMLSKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using precleaved LTR DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 615.75
Compound (SMILES): CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIKey: MWCBXOFCMFFOQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 780.6
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CVMOKNKUFCMJOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 535.44, ALogP 4.68, HBA 6, HBD 1, PSA 107, QED 0.39
Compound (SMILES): N=C(N)Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OJDSJFYANNFHJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 534.45, ALogP 5.13, HBA 6, HBD 2, PSA 113.78, QED 0.26
Compound (SMILES): N=C(Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO
InChIKey: VNFWCKINCFNIHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.45, ALogP 5.15, HBA 7, HBD 3, PSA 120.02, QED 0.17
Compound (SMILES): CCCCN1CCCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)C1
InChIKey: RTMAZPQMEHLOAT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.59, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): CCN(C)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: RXKVSPJEZMPYDL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 392.54, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CC(F)(F)F)C2)cc1
InChIKey: VWSXPYLFSCGNFJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.5, ALogP 4.82, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: ZAKIMSJDFSDBER-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.62, ALogP 4.91, HBA 5, HBD 1, PSA 56.67, QED 0.56
Compound (SMILES): CC(C)[C@H](C(=O)Nc1nc2cc(Cl)ccc2o1)c1ccc(Cl)cc1
InChIKey: BEIGLEPJTIPDQW-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 363.24, ALogP 5.51, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CC(C)C(C(=O)Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: YGXFVCBCJIVVGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.82, ALogP 4.59, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1csc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)n1
InChIKey: KOXXJBZZVATNHN-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.83, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC(C)[C@H](C(=O)Nc1nc(C(F)(F)F)cs1)c1ccc(Cl)cc1
InChIKey: RTWOWGQAYVAQPB-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.8, ALogP 5.19, HBA 3, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): CC(C)[C@H](C(=O)Nc1nc(C(C)(C)C)cs1)c1ccc(Cl)cc1
InChIKey: NVKNRWDXMJBDPS-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.92, ALogP 5.47, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(C)C(C(=O)Nc1nc(-c2cccnc2)cs1)c1ccc(Cl)cc1
InChIKey: YHUCCEWONYIORT-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.89, ALogP 5.24, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): NCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: CZASHIVCDLMKQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 608.06, ALogP 2.48, HBA 7, HBD 2, PSA 143.71, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)(c2ccccc2)CC1
InChIKey: NULAQBSNOXCMDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 655.11, ALogP 4.47, HBA 6, HBD 1, PSA 117.69, QED 0.36
Compound (SMILES): CS(=O)(=O)NC1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F)CC2
InChIKey: VWOJFPIKCAIJFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 537.06, ALogP 2.4, HBA 6, HBD 1, PSA 117.69, QED 0.61
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1
InChIKey: SNVDXERLZQEYID-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.44, ALogP 5.69, HBA 5, HBD 0, PSA 61.19, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1cc(F)cc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: YJTSPUKQCBSIGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 478.47, ALogP 6.08, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: ZVQPSFBFGZWVGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 432.42, ALogP 5.24, HBA 5, HBD 0, PSA 61.19, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C(F)(F)F)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: SELLUNCDLWGEEU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.42, ALogP 6.26, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2C3=O)nn1
InChIKey: ZVZNQIQSIUMNAS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 2.55, HBA 7, HBD 2, PSA 104.65, QED 0.62
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2CC3=O)nn1
InChIKey: OZCKGAYQFDCMIW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.48, HBA 7, HBD 2, PSA 104.65, QED 0.61
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1
InChIKey: OPPYXCWIDMCXMM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 2, PSA 104.65, QED 0.61
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2C(=O)O3)nn1
InChIKey: BCURKFDHURYYGR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.52, ALogP 2.69, HBA 7, HBD 2, PSA 104.65, QED 0.57
Compound (SMILES): N=C(N)Cc1c(C(=O)Nc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QWOVGBHZFLBBHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.35, ALogP 5.72, HBA 4, HBD 3, PSA 96.79, QED 0.24
Compound (SMILES): N=C(Cc1c(C(=O)Nc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO
InChIKey: BLAXJIFUGFVCLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.35, ALogP 5.74, HBA 5, HBD 4, PSA 103.03, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(Cc3ncc[nH]3)C2)cc1
InChIKey: IYNLIZHMZFRMOU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 432.57, ALogP 4.18, HBA 4, HBD 2, PSA 72.46, QED 0.59
Compound (SMILES): CC(C)(O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: HJOCSJIDBUPHMN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.52, ALogP 4.41, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(C(N)=O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: KUMWGYXMHZMCTE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.65, ALogP 4.31, HBA 5, HBD 1, PSA 79.53, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)sc1C
InChIKey: QPBIRKGIGFUATD-AWEZNQCLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.86, ALogP 4.79, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1cnc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)s1
InChIKey: DFTNXSBJYPSRAQ-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.83, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc1
InChIKey: VMELOMANPNYLFR-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.8, ALogP 4.31, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc1
InChIKey: CPDXIHHGJDEMTJ-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.25, ALogP 4.83, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIKey: HFEMZAFKQONWLL-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.8, ALogP 5.19, HBA 3, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncc(C#N)s1)c1ccc(Cl)cc1
InChIKey: PRFPIGKRNUFSFS-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.82, ALogP 4.05, HBA 4, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccccc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: WQARJMVGKJSAPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.58, ALogP 1.9, HBA 7, HBD 1, PSA 130.58, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: JUQOWIVYUJPGSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 574.02, ALogP 2.55, HBA 7, HBD 1, PSA 130.58, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCC3(CC2)CC3NS(=O)(=O)C(F)(F)F)cc1
InChIKey: GRGIFSYBWKFNKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 603.06, ALogP 3.16, HBA 7, HBD 1, PSA 126.92, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1F)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: GJJTURBSLPLPOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.58, ALogP 3.66, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: BUSFVFJRQBYHBW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 460.48, ALogP 5.8, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: SWIBRLXHJPCKAR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.5, ALogP 6.36, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C4CC4)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: NYORNGSRUVZKGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 472.49, ALogP 6.12, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): CC(C)Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: GBEWPJJHRRWGJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.53, ALogP 6.44, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2ccccc2O3)nn1
InChIKey: CVZDYMNIISAMCT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.53, ALogP 2.8, HBA 7, HBD 3, PSA 107.81, QED 0.54
Compound (SMILES): COC1CC2(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC2)Oc2ccccc21
InChIKey: RJTHOZRLXMDNHA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.56, ALogP 3.45, HBA 7, HBD 2, PSA 96.81, QED 0.56
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2CC3O)nn1
InChIKey: RXCQKLVIKIJAJK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.53, ALogP 2.27, HBA 7, HBD 3, PSA 107.81, QED 0.54
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(C=Cc4ccccc4O3)CC2)nn1
InChIKey: JROGONHUURMXMQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.52, ALogP 3.38, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: BNTVUFYBGXHEDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 280.33, ALogP 1.84, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: PZOVYFCELJRSFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 1.42, HBA 5, HBD 2, PSA 93.25, QED 0.7
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C(=O)NCCN4CCCC4)cc3)nc12
InChIKey: JYIUENDUXWJYGO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.45, ALogP 1.95, HBA 5, HBD 2, PSA 93.25, QED 0.69
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C(=O)NCCN4CCCCC4)cc3)nc12
InChIKey: ULVFRRVSDXFDPR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.48, ALogP 2.34, HBA 5, HBD 2, PSA 93.25, QED 0.67
Compound (SMILES): N=C(N)Cc1c(C(=O)NCc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ILPZCGQJSUUWOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 496.37, ALogP 5.39, HBA 4, HBD 3, PSA 96.79, QED 0.24
Compound (SMILES): NC(=O)Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BIEMFEVSMALXHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 540.45, ALogP 4, HBA 5, HBD 2, PSA 110.32, QED 0.47
Compound (SMILES): COC(=O)c1cnc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)s1
InChIKey: FMHTWEXHAZHRHI-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.84, ALogP 3.96, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncc(C(=O)O)s1)c1ccc(Cl)cc1
InChIKey: OXKSUDBYPIQVBY-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.82, ALogP 3.87, HBA 4, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncc(C(N)=O)s1)c1ccc(Cl)cc1
InChIKey: XUIBTZSNECKJSD-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.83, ALogP 3.27, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc1
InChIKey: MEMJXKSQWYPEDE-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.82, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc1
InChIKey: BGHIUGMVXLYQHX-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.28, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(Br)s1)c1ccc(Cl)cc1
InChIKey: HHAMRMFFHYQDHM-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.73, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): N#Cc1ccc(Cn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc1
InChIKey: UGGIKHBVNATJPW-UHFFFAOYSA-N
Target: Nucleophosmin (SINGLE PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of phosphorylated NPM1 recruitment to chromatic in 6 Gy irradiated human A549 cells assessed as increase in protein solubility as extraction of pT199NPM1 pretreated 30 mins and measured after 90 mins of irradiation by Western blot analysis
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.37, ALogP 2.31, HBA 5, HBD 2, PSA 103.99, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: IEEFYXFSZIMIJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.58, ALogP 2.92, HBA 7, HBD 1, PSA 130.58, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1F)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: COMCFXWUCFCKJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 640.58, ALogP 3.54, HBA 7, HBD 1, PSA 126.92, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: GUETVUDZJQRDME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 623.58, ALogP 2.8, HBA 8, HBD 1, PSA 139.81, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(-c4ccccc4)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: XZYFDTYSBRYCCK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 508.52, ALogP 6.91, HBA 5, HBD 0, PSA 61.19, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(Cc4ccc(F)cc4)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: MFDLTITVUNIPCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 540.54, ALogP 6.97, HBA 5, HBD 0, PSA 61.19, QED 0.22
Compound (SMILES): CC(C)c1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: QIEBJBNGMINXIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.95, ALogP 6, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: XPWTYUUWBMPVLO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 466.87, ALogP 5.89, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)nn1
InChIKey: ABRPDNMHYXMRIE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.54, ALogP 3.3, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2CO3)nn1
InChIKey: BCQSGWNKFDAIOL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.54, ALogP 3.05, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2c(F)cccc2O3)nn1
InChIKey: DUSOQMDRYWOWPW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.52, ALogP 2.93, HBA 7, HBD 3, PSA 107.81, QED 0.52
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C(=O)NCCN4CCOCC4)cc3)nc12
InChIKey: POINJFUROGHWOY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.45, ALogP 1.19, HBA 6, HBD 2, PSA 102.48, QED 0.65
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C(=O)NCc4ccncc4)cc3)nc12
InChIKey: LPUWTXNWOOQQNV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.4, ALogP 2.45, HBA 5, HBD 2, PSA 102.9, QED 0.56
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C(=O)Nc4ccncc4)cc3)nc12
InChIKey: BNJFCNFCPGNRBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.37, ALogP 2.77, HBA 5, HBD 2, PSA 102.9, QED 0.59
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(C(=O)N4CCCNCC4)cc3)nc12
InChIKey: PDRUYQAWRBGOQZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.42, ALogP 1.56, HBA 5, HBD 2, PSA 93.25, QED 0.74
Compound (SMILES): NC(=O)c1cccc2cn(-c3cccc(C(=O)N4CCCNCC4)c3)nc12
InChIKey: APHGQDAJPZCXQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.42, ALogP 1.56, HBA 5, HBD 2, PSA 93.25, QED 0.74
Compound (SMILES): Cc1ccncc1NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O
InChIKey: RXEGFAKFIYJRJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.36, ALogP 4.83, HBA 5, HBD 2, PSA 102.9, QED 0.41
Compound (SMILES): N#CN1CCC(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: JJFLMIAQTRLTSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 511.41, ALogP 3.8, HBA 6, HBD 2, PSA 117.04, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(N)=O)CC2)nc1
InChIKey: NNUBKLAVHDDPPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 560.45, ALogP 4.1, HBA 7, HBD 1, PSA 121.14, QED 0.38
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: LHTTVCKMERRBKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 558.47, ALogP 5.57, HBA 5, HBD 1, PSA 105.01, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(C#N)s1)c1ccc(Cl)cc1
InChIKey: WBYPMAQXDQLOOS-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.84, ALogP 4.44, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIKey: QONPGEVPURDSTJ-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.83, ALogP 5.58, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CSc1cnc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)(C)C)s1
InChIKey: NBZRALXNSKKPSX-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.93, ALogP 5.29, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(S(C)(=O)=O)s1)c1ccc(Cl)cc1
InChIKey: WQQPOXDKGPZAPE-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.93, ALogP 3.97, HBA 5, HBD 1, PSA 76.13, QED 0.86
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccc(Cl)cc1
InChIKey: ZVAPEFXSRDIMFP-SFHVURJKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.93, ALogP 6.23, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1
InChIKey: NOWKUZZKNNMSNY-IBGZPJMESA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.4, ALogP 6.81, HBA 3, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: FSSRGWRMAQZYCP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.45, ALogP 5.52, HBA 5, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: XBWKFFVZKTYRJE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.48, ALogP 5.91, HBA 5, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: INTBHOCJAASBMR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 480.9, ALogP 6.28, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: GBFXOJGYUQWRBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.92, ALogP 6.67, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1Cl
InChIKey: RUVMVDAIZHYFPZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.34, ALogP 5.84, HBA 5, HBD 0, PSA 61.19, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3c(C)nc4c(Cl)cccc43)c2)c1
InChIKey: LMTALPSNYCOGGX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 461.37, ALogP 6.23, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: GFNBLRVHGQFIQU-BPOBUFBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.07, ALogP 4.31, HBA 6, HBD 1, PSA 100.62, QED 0.47
Compound (SMILES): C=C(C)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: NNZZXQHYOLMHKT-DZZUKKPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 440.95, ALogP 4.27, HBA 4, HBD 1, PSA 66.48, QED 0.73