lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: MLIUFQYSJQPLPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 309.29, ALogP 3, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: RILJIDLLBYNRJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 1.99, HBA 5, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: ZGRCLYSCHUCQID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.29, ALogP 2.88, HBA 5, HBD 0, PSA 47.48, QED 0.87
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: VVKWAMAHKACEKF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 6.21, HBA 4, HBD 0, PSA 51.44, QED 0.37
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZNCGVAYTSJUTKZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 6.21, HBA 4, HBD 0, PSA 51.44, QED 0.37
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5cc(F)ccc45)cnc3-c3ccoc3)cc12
InChIKey: ZOIKPWQCQBPTJF-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.53, ALogP 5.76, HBA 5, HBD 3, PSA 105.75, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5c(F)cccc45)cnc3-c3ccoc3)cc12
InChIKey: QSOVJRDSOIJUES-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.53, ALogP 5.76, HBA 5, HBD 3, PSA 105.75, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12
InChIKey: FJMIJFHXLDAZDQ-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccncc45)cnc3-c3ccoc3)cc12
InChIKey: MFRVBNSUIBWIRX-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: NNIFDNQGXRCFDV-FQEVSTJZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.58, ALogP 5.51, HBA 6, HBD 4, PSA 131.77, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1
InChIKey: NANAONFNJKBZQE-IBGZPJMESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: CMPFTOKTVXYPFY-KRWDZBQOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.56, ALogP 4.3, HBA 8, HBD 4, PSA 157.55, QED 0.26
Compound (SMILES): NC(=O)Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IKXZRKVEHRWQFM-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 472.38, ALogP 4, HBA 5, HBD 2, PSA 93.25, QED 0.57
Compound (SMILES): N=C(N)Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NTBCKEBLAKIMOW-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 471.39, ALogP 4.46, HBA 5, HBD 3, PSA 100.03, QED 0.37
Compound (SMILES): N=C(Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO
InChIKey: QJUDXSNINJURLI-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.39, ALogP 4.48, HBA 6, HBD 4, PSA 106.27, QED 0.23
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIKey: AOLFJVDCFAXDOZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): Cc1csc(CC(=O)N2CCc3cccc4c3C2CNC4=O)n1
InChIKey: BIEHYKHVCMIZHI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.41, ALogP 1.86, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Cc1c(CC(=O)N2CCc3cccc4c3C2CNC4=O)sc2ccccc12
InChIKey: APLPMDTYLNNONS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.48, ALogP 3.62, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1cnccn1
InChIKey: GFHLWWHOLUWZLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 322.37, ALogP 1.28, HBA 4, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCn1cnc2ccccc21
InChIKey: FGLHZNPVUKEYLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.42, ALogP 2.3, HBA 4, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: NIUCDCBDSIYVDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 309.29, ALogP 3, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Cc1cccc(-c2ccc(N3CCOCC3)nn2)c1C
InChIKey: KGIVZCVESJPSLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 269.35, ALogP 2.6, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(N3CCOCC3)nn2)c1C(F)(F)F
InChIKey: QKSTVKQKJHYJSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.29, ALogP 4.02, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: PEALZKZJBCMCNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Clc1cc(Cl)c(Cl)c(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: RGJSGEMQPCNEHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 344.63, ALogP 3.94, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Clc1ccc(-c2ccc(N3CCOCC3)nn2)c(Cl)c1
InChIKey: CHNPMCFXXVBMQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(NS(=O)(=O)C(F)(F)F)C1
InChIKey: SRIRFCAJHZJRPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 550.96, ALogP 2.51, HBA 6, HBD 1, PSA 117.69, QED 0.55
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](NS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: CGGOQLAKOPWMIE-OKILXGFUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 579.01, ALogP 3.34, HBA 6, HBD 2, PSA 126.48, QED 0.49
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](NS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: CGGOQLAKOPWMIE-HDJSIYSDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 579.01, ALogP 3.34, HBA 6, HBD 2, PSA 126.48, QED 0.49
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CNS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: QMVNUXMTYSTQHT-CTYIDZIISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 593.04, ALogP 3.59, HBA 6, HBD 2, PSA 126.48, QED 0.45
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 AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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)c2ccc(F)cc2O3)nn1
InChIKey: JBMJKLDKGMSAEW-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 = 548 nM (pChEMBL 6.260000228881836)
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: 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 = 315 nM (pChEMBL 6.5)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.35, ALogP 2.85, HBA 6, HBD 2, PSA 102.48, QED 0.57
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 271.32, ALogP 0.08, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): Cc1ccc(-c2ccc(N3CCOCC3)nn2)c(Cl)c1
InChIKey: DWUCYQMUIBXSJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 605.05, ALogP 3.64, HBA 6, HBD 0, PSA 108.9, QED 0.48
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)cccc4O3)CC2)nn1
InChIKey: HOQQCLUGZIOACX-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 = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 0.6 nM (pChEMBL 9.220000267028809)
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: 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 = 2 nM (pChEMBL 8.699999809265137)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.57, ALogP 4.18, HBA 9, HBD 4, PSA 181.34, QED 0.24
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
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 PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.33, ALogP 1.11, HBA 3, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc3ncccc23)nn1
InChIKey: XCIYWIWWNJEYHZ-OKILXGFUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
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(-c2cccc3cnccc23)nn1
InChIKey: DEKJKPYCMPFESZ-OKILXGFUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 100 nM (pChEMBL 7)
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: 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 = 0.28 nM (pChEMBL 9.550000190734863)
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: 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 = 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: 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 = 2 nM (pChEMBL 8.699999809265137)
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: 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 = 0.13 nM (pChEMBL 9.890000343322754)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.58, ALogP 3.4, HBA 9, HBD 5, PSA 200.64, QED 0.19
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: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 436.64, ALogP 5.69, HBA 3, HBD 1, PSA 43.78, QED 0.55
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 99 nM (pChEMBL 7)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
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: 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 = 4 nM (pChEMBL 8.399999618530273)
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: 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 = 0.03 nM (pChEMBL 10.520000457763672)
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: 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 = 2 nM (pChEMBL 8.699999809265137)
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 strand transfer 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 strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
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 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.55, ALogP 5.79, HBA 1, HBD 0, PSA 8.81, QED 0.29
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)(c2cccc(O)c2)CC1
InChIKey: VVLJTJUIMGZRJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.57, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.73
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 466.87, ALogP 6.07, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCc4ccccc4C3=O)CC2)nn1
InChIKey: FQIFULLUVUVEGR-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 = 570 nM (pChEMBL 6.239999771118164)
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 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.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 strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 615.75
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: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 534.45, ALogP 5.13, HBA 6, HBD 2, PSA 113.78, QED 0.26
Compound (SMILES): CCCCN1CCCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)C1
InChIKey: RTMAZPQMEHLOAT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 434.5, ALogP 4.82, HBA 3, HBD 1, PSA 43.78, QED 0.71