lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5cccnc45)cnc3-c3ccoc3)cc12
InChIKey: XXVNKFJYPJJEPN-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2cc(F)ccc2O3)nn1
InChIKey: YAVXHXQBLJBHMD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.52, ALogP 2.93, HBA 7, HBD 3, PSA 107.81, QED 0.52
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2ccc(F)cc2O3)nn1
InChIKey: JBMJKLDKGMSAEW-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.52, ALogP 2.93, HBA 7, HBD 3, PSA 107.81, QED 0.52
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2cccc(F)c2O3)nn1
InChIKey: DBALZNPBWHMHOG-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 478.52, ALogP 2.93, HBA 7, HBD 3, PSA 107.81, QED 0.52
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12
InChIKey: LAJHRQQVGFRLQL-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.53, ALogP 4.29, HBA 8, HBD 3, PSA 155.32, QED 0.3
Compound (SMILES): Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: XKNDLPMAXNMALL-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: SSMMEOSYEUOMIT-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.52, ALogP 3.82, HBA 8, HBD 3, PSA 141.76, QED 0.34
Compound (SMILES): NC(=O)Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AZRTYGZMNIRFGH-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.35, ALogP 2.85, HBA 6, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): N=C(N)Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MMVQHFSDJUXBKM-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.36, ALogP 3.3, HBA 6, HBD 3, PSA 109.26, QED 0.38
Compound (SMILES): N=C(Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO
InChIKey: LNAVXMDEEDVXQA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.36, ALogP 3.32, HBA 7, HBD 4, PSA 115.5, QED 0.24
Compound (SMILES): Cn1cc(CCC(=O)N2CCc3cccc4c3C2CNC4=O)cn1
InChIKey: SBMIMFRSDNEULS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.38, ALogP 1.22, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCCC1
InChIKey: KFIKZIDBFSBPOB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.36, ALogP 2.05, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)[C@@H]1CCCN1
InChIKey: CHASFUKBGGUFKP-UEWDXFNNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.35, ALogP 0.61, HBA 3, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3c2C1CNC3=O
InChIKey: HKPNOYFEQNVNLD-MLCCFXAWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.38, ALogP 0.87, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCNC1
InChIKey: RTGWVCMGSSYDLE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 285.35, ALogP 0.47, HBA 3, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)C1CNC1
InChIKey: GNEVMDATFXPSDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 271.32, ALogP 0.08, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CC(C)[C@H](CNc1nccs1)c1ccc(Cl)cc1
InChIKey: VTCLDCWNWKUZIN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.82, ALogP 4.65, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): CC(C)C(C(=O)O)c1ccc(Cl)cc1
InChIKey: VTJMSIIXXKNIDJ-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 212.68, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(C)C(c1ccc(Cl)cc1)S(=O)(=O)Nc1nccs1
InChIKey: JFTNWLAPKFTWOJ-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 330.86, ALogP 3.94, HBA 4, HBD 1, PSA 59.06, QED 0.9
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1nccs1)c1ccc(Cl)cc1
InChIKey: ANVFXULCLQTBRH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.86, ALogP 3.47, HBA 4, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): CC(C)C(C(N)=O)c1ccc(Cl)cc1
InChIKey: QZVCKPXVTOPHBV-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 211.69, ALogP 2.56, HBA 1, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): CNC(=O)[C@H](c1ccc(Cl)cc1)C(C)C
InChIKey: OXFVOOQDSINEER-NSHDSACASA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 225.72, ALogP 2.83, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIKey: HXRDPRMNITUMNC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.8, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC(C)[C@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: FPSXSRFSUOEGIX-KRWDZBQOSA-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 301.82, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc(N3CCOCC3)nn2)c(Cl)c1
InChIKey: DWUCYQMUIBXSJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 289.77, ALogP 2.94, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(N3CCOCC3)nn2)c(Cl)c1
InChIKey: WHRUOZWUQLHKAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.76, ALogP 2.64, HBA 5, HBD 0, PSA 47.48, QED 0.87
Compound (SMILES): c1ccc(COc2ccccc2-c2ccc(N3CCOCC3)nn2)cc1
InChIKey: YULLQQIZDNODNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.42, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): c1ccc(COc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1
InChIKey: HVQNVIUEYAHELP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2c[nH]c3ccccc23)nn1
InChIKey: PFZMCDNBEBHNGO-BETUJISGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.39, ALogP 4, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cc3ccccc3o2)nn1
InChIKey: ZBEYQVWELCVVLY-BETUJISGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.37, ALogP 4.27, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: RFNSWXHHUPFDJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 579.01, ALogP 3.15, HBA 6, HBD 1, PSA 117.69, QED 0.5
Compound (SMILES): O=S(=O)(NCCCCNS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: OOVUQROFIYVYHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 552.98, ALogP 2.81, HBA 6, HBD 2, PSA 126.48, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CC(CCNS(=O)(=O)C(F)(F)F)C1
InChIKey: YGILMJYQKXFDDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 564.99, ALogP 2.76, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)CCN(S(=O)(=O)C(F)(F)F)C2
InChIKey: ZGFMSCFXRLKNRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 605.05, ALogP 3.64, HBA 6, HBD 0, PSA 108.9, QED 0.48
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccccc3)c1)CC2.Cl
InChIKey: GTVLHUHEIUJDKP-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 531.74, ALogP 5.95, HBA 4, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Sc3ccccc3)c1)CC2.Cl
InChIKey: QOOCTRGCFKUTBK-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 547.81, ALogP 6.31, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(S(=O)(=O)c3ccccc3)c1)CC2.Cl
InChIKey: QTLZLFCPUSEHSW-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 579.81, ALogP 4.99, HBA 5, HBD 1, PSA 86.79, QED 0.43
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(C)cc3)c1)CC2.Cl
InChIKey: YZTGOERPJCNWBS-YNMZEGNTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.77, ALogP 6.26, HBA 4, HBD 1, PSA 61.88, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(OC)cc3)c1)CC2.Cl
InChIKey: PTZJBAMGLONAJJ-YNMZEGNTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.77, ALogP 5.96, HBA 5, HBD 1, PSA 71.11, QED 0.37
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(O)cc3)c1)CC2.Cl
InChIKey: PLBIXOIUUITNAJ-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 547.74, ALogP 5.66, HBA 5, HBD 2, PSA 82.11, QED 0.4
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(F)cc3)c1)CC2.Cl
InChIKey: CEZVBLWENMRKTO-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 549.73, ALogP 6.09, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(C(=O)O)cc3)c1)CC2.Cl
InChIKey: YEUOLVLKDZOBLT-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.75, ALogP 5.65, HBA 5, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): COc1cccc2c1C(O)CC1(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC1)O2
InChIKey: GEHJFOMALBQKNM-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 2.8, HBA 8, HBD 3, PSA 117.04, QED 0.48
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)cccc4O3)CC2)nn1
InChIKey: HOQQCLUGZIOACX-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.51, ALogP 2.84, HBA 7, HBD 2, PSA 100.47, QED 0.6
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)nn1
InChIKey: LNGYRMQFDYVKMZ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 479.97, ALogP 3.35, HBA 7, HBD 2, PSA 100.47, QED 0.58
Compound (SMILES): Cc1cccc2c1CCC1(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC1)O2
InChIKey: JRWYOUUHSXSYPM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 459.55, ALogP 3.01, HBA 7, HBD 2, PSA 100.47, QED 0.6
Compound (SMILES): CCNc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1
InChIKey: CEKSBBZAKLNEBU-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.55, ALogP 4.36, HBA 8, HBD 3, PSA 127.77, QED 0.29
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: XMNABEGDUNNDFW-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529, ALogP 4.96, HBA 8, HBD 4, PSA 157.55, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: AGYJPEBXFSGBHP-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.57, ALogP 4.18, HBA 9, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HXSMUZUNIRWIPA-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 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 551.45, ALogP 6.03, HBA 4, HBD 1, PSA 81.22, QED 0.32
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCCCC1
InChIKey: DJCHWVDAPJYQPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.4, ALogP 1.34, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCN(c2ccccc2)CC1
InChIKey: ZBARAZMYBWKCDU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.49, ALogP 1.68, HBA 4, HBD 1, PSA 55.89, QED 0.87
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCC(c2ccccc2)CC1
InChIKey: ZIOARXINFVOVJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.5, ALogP 2.74, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CN(C)C(=O)CCC(=O)N1CCc2cccc3c2C1CNC3=O
InChIKey: HRFMEINHGNOYPO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.37, ALogP 0.72, HBA 3, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C(O)CCCC(=O)N1CCc2cccc3c2C1CNC3=O
InChIKey: CFOCNCPFSCAEMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 302.33, ALogP 1.11, HBA 3, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1
InChIKey: QTHCQXNZIYLWFK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.79, ALogP 4.72, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccncc1)c1ccc(Cl)cc1
InChIKey: ULEUQKCXZJBHSC-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 288.78, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)C(C(=O)Nc1cccnc1)c1ccc(Cl)cc1
InChIKey: ILCJEENXGVKZEJ-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 288.78, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccccn1)c1ccc(Cl)cc1
InChIKey: CJFOXMFRJCLYKE-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.78, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)[C@H](C(=O)Nc1cccc(F)n1)c1ccc(Cl)cc1
InChIKey: BMUOJMSJMKSDQT-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.77, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(F)cn1)c1ccc(Cl)cc1
InChIKey: QZYCNGMLMDYQDS-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.77, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)C(C(=O)Nc1ncccn1)c1ccc(Cl)cc1
InChIKey: YNGMIIPSPNEYNV-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 289.77, ALogP 3.51, HBA 3, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc3ncccc23)nn1
InChIKey: XCIYWIWWNJEYHZ-OKILXGFUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc3cccnc23)nn1
InChIKey: XQOPWYVOLGNCPQ-OKILXGFUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cncc3ccccc23)nn1
InChIKey: LAVIXOKYHRWFDZ-OKILXGFUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc3cnccc23)nn1
InChIKey: DEKJKPYCMPFESZ-OKILXGFUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: YGHYLQCCZKDSKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 591.03, ALogP 3.29, HBA 6, HBD 1, PSA 117.69, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@H]2NS(=O)(=O)C(F)(F)F
InChIKey: FZVAALMGLAJSHE-PBKGOJFUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.97, ALogP 2.37, HBA 6, HBD 1, PSA 117.69, QED 0.54
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC[C@@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: QUQABDQMEBGYEW-UONOGXRCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 593.04, ALogP 3.4, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): C[C@H]1CC(CNS(=O)(=O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: PAKGZTFXDAABCL-LSLKUGRBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 593.04, ALogP 3.54, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DGPCIFPFGHXRIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.45, ALogP 5.55, HBA 5, HBD 0, PSA 61.19, QED 0.41
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: LMLSWHPQUWFGHJ-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 412.9, ALogP 5.18, HBA 5, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIKey: WLOLMYNNISZAOR-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 513.52, ALogP 3.72, HBA 7, HBD 2, PSA 100.47, QED 0.54
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)ccc(F)c4O3)CC2)nn1
InChIKey: VGUYFKPHZLTTGZ-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.5, ALogP 2.98, HBA 7, HBD 2, PSA 100.47, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIKey: MUKSRTNWEITUID-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 = 10 nM (pChEMBL 8)
Descriptors: MW 498.51, ALogP 4.58, HBA 6, HBD 2, PSA 92.27, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nc(Cc5cccnc5)n[nH]4)nn3)CC1)O2
InChIKey: SIGGFDISUSMMKN-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 = 1 nM (pChEMBL 9)
Descriptors: MW 507.52, ALogP 4.63, HBA 7, HBD 1, PSA 92.71, QED 0.43
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: LJVDXVHUFXOWBO-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.58, ALogP 3.4, HBA 9, HBD 5, PSA 200.64, QED 0.19
Compound (SMILES): N=C(Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO
InChIKey: DQLYQHCXTGRRAD-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 566.46, ALogP 6.5, HBA 5, HBD 3, PSA 94.24, QED 0.14
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKGHVSXASWDEEF-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCN(CC3CC3)CC2)cc1
InChIKey: SFZRRWGLLPCDSK-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.57, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.73
Compound (SMILES): C=CCN1CCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)CC1
InChIKey: GHGXXGRQBXBJPK-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 392.54, ALogP 4.44, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: VIGCTORXUURCGO-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 456.63, ALogP 5.5, HBA 3, HBD 1, PSA 43.78, QED 0.49
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)CC1
InChIKey: YYGANWYSRJGLHQ-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.64, ALogP 5.69, HBA 3, HBD 1, PSA 43.78, QED 0.55
Compound (SMILES): CC(C)C(C(=O)Nc1cnccn1)c1ccc(Cl)cc1
InChIKey: TZUSFIDGTUCEET-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 289.77, ALogP 3.51, HBA 3, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC(C)[C@H](C(=O)Nc1cccnn1)c1ccc(Cl)cc1
InChIKey: DYKQXHLDYNKKKR-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 289.77, ALogP 3.51, HBA 3, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncco1)c1ccc(Cl)cc1
InChIKey: AAOJAMJIDLDOCS-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.74, ALogP 3.71, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(C)[C@H](C(=O)Nc1nncs1)c1ccc(Cl)cc1
InChIKey: SWKQKJXXXSNLND-NSHDSACASA-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 = 12000 nM (pChEMBL 4.920000076293945)
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)Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIKey: SNCUQVBDLZJLLC-JTQLQIEISA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.79, ALogP 4.59, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncns1)c1ccc(Cl)cc1
InChIKey: XDANLFKHPZZFFO-NSHDSACASA-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 295.8, ALogP 3.57, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ncc[nH]1)c1ccc(Cl)cc1
InChIKey: NFFISPYHFBEGDJ-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 277.75, ALogP 3.44, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: ZGTSOVCXRVNEHY-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.33, ALogP 6.43, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): FC1(F)CCC(NC(=S)c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1
InChIKey: AGNDHMNUEJDYLS-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 478.4, ALogP 6.96, HBA 3, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): S=C(NC1CCCCC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: HLJFBDANUXYSFO-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.42, ALogP 6.72, HBA 3, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): CC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: XVGBNAVZMALDKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 593.04, ALogP 3.54, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): CCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: HJURVEZRLOKEOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 607.07, ALogP 3.93, HBA 6, HBD 1, PSA 117.69, QED 0.46
Compound (SMILES): CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: CCZVFJNHEWMYTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 621.1, ALogP 4.32, HBA 6, HBD 1, PSA 117.69, QED 0.42
Compound (SMILES): CC(C)C1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: AZNRMDXFHFVMEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 621.1, ALogP 4.18, HBA 6, HBD 1, PSA 117.69, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: AVFHESCTYUCKBX-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.45, ALogP 4.53, HBA 5, HBD 0, PSA 61.19, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: PZJQTRGWISHVPT-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.48, ALogP 5.94, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(Cl)cccc43)c2)c1
InChIKey: XMSRNUPVXCPJHV-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 426.93, ALogP 5.57, HBA 5, HBD 0, PSA 61.19, QED 0.42
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: ZMLDZMJEIPYMEJ-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 474.5, ALogP 6.33, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): Cn1nc(Cc2cccnc2)nc1-c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIKey: BSKAWUIOJVBKRM-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 521.55, ALogP 4.64, HBA 8, HBD 0, PSA 81.85, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: LFQBDZIKMOOKIP-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 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 508.5, ALogP 4.9, HBA 8, HBD 0, PSA 90.06, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(CCc5cccnc5)o4)nn3)CC1)O2
InChIKey: CGFOWCYAAJSOPE-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 522.53, ALogP 5.09, HBA 8, HBD 0, PSA 90.06, QED 0.36
Compound (SMILES): CCCCCCCC[n+]1ccn(C)c1.F[P-](F)(F)(F)(F)F
InChIKey: GRCIJNHHTXBJAK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.33, ALogP 2.67, HBA 1, HBD 0, PSA 8.81, QED 0.47
Compound (SMILES): CCCCCCCCCCCC[n+]1ccn(C)c1.[Cl-]
InChIKey: OPXNHKQUEXEWAM-UHFFFAOYSA-M
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 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 251.44, ALogP 4.23, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(C)c1.[Cl-]
InChIKey: ZCPPLZJPPBIWRU-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 307.55, ALogP 5.79, HBA 1, HBD 0, PSA 8.81, QED 0.29
Compound (SMILES): N=C(N)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PYMDSMHRMYDTDG-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.46, ALogP 5.59, HBA 5, HBD 3, PSA 108.23, QED 0.21
Compound (SMILES): N#CCc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MGHJGZDFKZPCBF-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 517.42, ALogP 5.72, HBA 6, HBD 0, PSA 87.7, QED 0.34
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)(c2cccc(O)c2)CC1
InChIKey: VVLJTJUIMGZRJC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.59, ALogP 4.91, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCC(O)(CC)c1ccc(C2(c3cccc(C(N)=O)c3)CCN(CC3CC3)CC2)cc1
InChIKey: NSZMMTQRGQBJNB-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 420.6, ALogP 4.59, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(O)(CC)CC)cc2)(c2cccc(C(N)=O)c2)CC1
InChIKey: MAPOTTLVIWZPHI-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.67, ALogP 5.61, HBA 3, HBD 2, PSA 66.56, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: OKNXWFSWOBEIQA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.57, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.73
Compound (SMILES): CC(C)C(C(=O)Nc1nnn[nH]1)c1ccc(Cl)cc1
InChIKey: QAVIGHTYVNDIPK-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 279.73, ALogP 2.23, HBA 4, HBD 2, PSA 83.56, QED 0.9
Compound (SMILES): CC(C)[C@H](C(=O)Nc1cc[nH]n1)c1ccc(Cl)cc1
InChIKey: PCTOXJXHEDVEMG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.75, ALogP 3.44, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccon1)c1ccc(Cl)cc1
InChIKey: JKXABPZOYWUDOA-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 278.74, ALogP 3.71, HBA 3, HBD 1, PSA 55.13, QED 0.93