lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: ZAKIMSJDFSDBER-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 449.62, ALogP 4.91, HBA 5, HBD 1, PSA 56.67, QED 0.56
Compound (SMILES): NCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: CZASHIVCDLMKQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 608.06, ALogP 2.48, HBA 7, HBD 2, PSA 143.71, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)(c2ccccc2)CC1
InChIKey: NULAQBSNOXCMDV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 655.11, ALogP 4.47, HBA 6, HBD 1, PSA 117.69, QED 0.36
Compound (SMILES): CS(=O)(=O)NC1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F)CC2
InChIKey: VWOJFPIKCAIJFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 537.06, ALogP 2.4, HBA 6, HBD 1, PSA 117.69, QED 0.61
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1
InChIKey: SNVDXERLZQEYID-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 464.44, ALogP 5.69, HBA 5, HBD 0, PSA 61.19, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1cc(F)cc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: YJTSPUKQCBSIGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 478.47, ALogP 6.08, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: ZVQPSFBFGZWVGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.42, ALogP 5.24, HBA 5, HBD 0, PSA 61.19, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C(F)(F)F)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: SELLUNCDLWGEEU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 500.42, ALogP 6.26, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1
InChIKey: OPPYXCWIDMCXMM-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 2, PSA 104.65, QED 0.61
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2C(=O)O3)nn1
InChIKey: BCURKFDHURYYGR-UHFFFAOYSA-N
Target: 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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.52, ALogP 2.69, HBA 7, HBD 2, PSA 104.65, QED 0.57
Compound (SMILES): N=C(N)Cc1c(C(=O)Nc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QWOVGBHZFLBBHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 482.35, ALogP 5.72, HBA 4, HBD 3, PSA 96.79, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(Cc3ncc[nH]3)C2)cc1
InChIKey: IYNLIZHMZFRMOU-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 432.57, ALogP 4.18, HBA 4, HBD 2, PSA 72.46, QED 0.59
Compound (SMILES): CC(C)(O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: HJOCSJIDBUPHMN-UHFFFAOYSA-N
Target: 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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.52, ALogP 4.41, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(C(N)=O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: KUMWGYXMHZMCTE-UHFFFAOYSA-N
Target: 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 476.65, ALogP 4.31, HBA 5, HBD 1, PSA 79.53, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccccc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: WQARJMVGKJSAPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 539.58, ALogP 1.9, HBA 7, HBD 1, PSA 130.58, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: JUQOWIVYUJPGSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 574.02, ALogP 2.55, HBA 7, HBD 1, PSA 130.58, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCC3(CC2)CC3NS(=O)(=O)C(F)(F)F)cc1
InChIKey: GRGIFSYBWKFNKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 603.06, ALogP 3.16, HBA 7, HBD 1, PSA 126.92, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1F)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: GJJTURBSLPLPOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 624.58, ALogP 3.66, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: BUSFVFJRQBYHBW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.48, ALogP 5.8, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: SWIBRLXHJPCKAR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.5, ALogP 6.36, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C4CC4)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: NYORNGSRUVZKGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 472.49, ALogP 6.12, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): CC(C)Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: GBEWPJJHRRWGJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.53, ALogP 6.44, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2ccccc2O3)nn1
InChIKey: CVZDYMNIISAMCT-UHFFFAOYSA-N
Target: 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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.53, ALogP 2.8, HBA 7, HBD 3, PSA 107.81, QED 0.54
Compound (SMILES): COC1CC2(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC2)Oc2ccccc21
InChIKey: RJTHOZRLXMDNHA-UHFFFAOYSA-N
Target: 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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.56, ALogP 3.45, HBA 7, HBD 2, PSA 96.81, QED 0.56
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2CC3O)nn1
InChIKey: RXCQKLVIKIJAJK-UHFFFAOYSA-N
Target: 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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.53, ALogP 2.27, HBA 7, HBD 3, PSA 107.81, QED 0.54
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(C=Cc4ccccc4O3)CC2)nn1
InChIKey: JROGONHUURMXMQ-UHFFFAOYSA-N
Target: 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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.52, ALogP 3.38, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: BNTVUFYBGXHEDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 280.33, ALogP 1.84, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): N=C(N)Cc1c(C(=O)NCc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ILPZCGQJSUUWOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 496.37, ALogP 5.39, HBA 4, HBD 3, PSA 96.79, QED 0.24
Compound (SMILES): NC(=O)Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BIEMFEVSMALXHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 540.45, ALogP 4, HBA 5, HBD 2, PSA 110.32, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: IEEFYXFSZIMIJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 607.58, ALogP 2.92, HBA 7, HBD 1, PSA 130.58, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1F)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: COMCFXWUCFCKJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 640.58, ALogP 3.54, HBA 7, HBD 1, PSA 126.92, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccn1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: GUETVUDZJQRDME-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 623.58, ALogP 2.8, HBA 8, HBD 1, PSA 139.81, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(-c4ccccc4)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: XZYFDTYSBRYCCK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 508.52, ALogP 6.91, HBA 5, HBD 0, PSA 61.19, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-n3c(Cc4ccc(F)cc4)nc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: MFDLTITVUNIPCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 540.54, ALogP 6.97, HBA 5, HBD 0, PSA 61.19, QED 0.22
Compound (SMILES): CC(C)c1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: QIEBJBNGMINXIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.95, ALogP 6, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: XPWTYUUWBMPVLO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.87, ALogP 5.89, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)nn1
InChIKey: ABRPDNMHYXMRIE-UHFFFAOYSA-N
Target: 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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.54, ALogP 3.3, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2CO3)nn1
InChIKey: BCQSGWNKFDAIOL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins at 0.4 uM
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 444.54, ALogP 3.05, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2c(F)cccc2O3)nn1
InChIKey: DUSOQMDRYWOWPW-UHFFFAOYSA-N
Target: 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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 478.52, ALogP 2.93, HBA 7, HBD 3, PSA 107.81, QED 0.52
Compound (SMILES): Cc1ccncc1NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O
InChIKey: RXEGFAKFIYJRJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: 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 480.36, ALogP 4.83, HBA 5, HBD 2, PSA 102.9, QED 0.41
Compound (SMILES): N#CN1CCC(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: JJFLMIAQTRLTSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 511.41, ALogP 3.8, HBA 6, HBD 2, PSA 117.04, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(N)=O)CC2)nc1
InChIKey: NNUBKLAVHDDPPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 560.45, ALogP 4.1, HBA 7, HBD 1, PSA 121.14, QED 0.38
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: LHTTVCKMERRBKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 558.47, ALogP 5.57, HBA 5, HBD 1, PSA 105.01, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: FSSRGWRMAQZYCP-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 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.45, ALogP 5.52, HBA 5, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: XBWKFFVZKTYRJE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 460.48, ALogP 5.91, HBA 5, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: INTBHOCJAASBMR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.9, ALogP 6.28, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1
InChIKey: GBFXOJGYUQWRBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 494.92, ALogP 6.67, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1Cl
InChIKey: RUVMVDAIZHYFPZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.34, ALogP 5.84, HBA 5, HBD 0, PSA 61.19, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3c(C)nc4c(Cl)cccc43)c2)c1
InChIKey: LMTALPSNYCOGGX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.37, ALogP 6.23, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ABBQSZMLKDIOOJ-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 549.46, ALogP 5, HBA 5, HBD 2, PSA 101.45, QED 0.35
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LVEYNBFOVLRQTM-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.45, ALogP 4.39, HBA 6, HBD 2, PSA 114.34, QED 0.37
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FDGULWJSFVCANV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS7 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 568.44, ALogP 4.53, HBA 6, HBD 2, PSA 114.34, QED 0.35
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: TXKFTWAELLNECY-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.5, ALogP 6.3, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIKey: BEGFQLFGEWZPNM-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 490.5, ALogP 5.28, HBA 6, HBD 1, PSA 80.9, QED 0.38
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(C)C)c2)ccc1Cl
InChIKey: ZSOMYKQAXFPKDY-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.4, ALogP 6.62, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cc(F)cc(S(C)(=O)=O)c2)ccc1Cl
InChIKey: SEUOQSBVNSJTTL-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 465.33, ALogP 5.98, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)ccc1Cl
InChIKey: NKFCIEVAMLCUCO-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.31, ALogP 6.73, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(C(=O)O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SMMDHXBJGWDJES-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 = 10 nM (pChEMBL 8)
Descriptors: MW 578.46, ALogP 4.53, HBA 6, HBD 2, PSA 131.41, QED 0.33
Compound (SMILES): CN1CCN(CC(=O)N2CCc3cccc4c3C2CNC4=O)CC1
InChIKey: REMUWNOWOGFYCE-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.42, ALogP 0.1, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3)cc12
InChIKey: JWYRAAFPDRMISU-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.54, ALogP 5.55, HBA 4, HBD 2, PSA 76.82, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3O)cc12
InChIKey: NXALXNCWSLFUIV-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.54, ALogP 5.25, HBA 5, HBD 3, PSA 97.05, QED 0.31
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2Cc1ccccc1
InChIKey: AKZIIMCENGVIGG-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 278.36, ALogP 2.53, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1ccccc1
InChIKey: AEIOPNXCPINKMQ-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 292.34, ALogP 2.17, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccccc1
InChIKey: BKPPSOXVXIFHKG-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.36, ALogP 2.1, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1ccccc1
InChIKey: HASNVWZRUJIGDO-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.39, ALogP 2.49, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Nc1ccccc1
InChIKey: GGYGSHFEXPPXKX-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.35, ALogP 2.56, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CN(C)Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: XUYDVGGQPPZCPF-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 473.52, ALogP 5.15, HBA 5, HBD 0, PSA 54.68, QED 0.4
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(O)c3)cc12
InChIKey: DGGUKZUZMYVZMB-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.54, ALogP 5.25, HBA 5, HBD 3, PSA 97.05, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccc(O)cc3)cc12
InChIKey: RFEGALABMKZYJT-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.54, ALogP 5.25, HBA 5, HBD 3, PSA 97.05, QED 0.31
Compound (SMILES): COc1ccccc1-c1ncc(OC[C@@H](N)Cc2ccccc2)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: BWBKOLABVMEUEV-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.57, ALogP 5.56, HBA 5, HBD 2, PSA 86.05, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)ccc3O)cc12
InChIKey: GRMBXYBGEBAHFY-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of truncated AKT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.53, ALogP 5.39, HBA 5, HBD 3, PSA 97.05, QED 0.3
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)NCc1ccccc1
InChIKey: ZRADFFFJPCSXHU-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.38, ALogP 2.24, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Oc1ccccc1
InChIKey: SWAPKPMITWHVKT-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.34, ALogP 2.53, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)OCc1ccccc1
InChIKey: DTGYQLDLIIBHHF-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.36, ALogP 2.67, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccccc1
InChIKey: NJLXOYXODZFEFN-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.42, ALogP 1.86, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1ccc(Cl)cc1
InChIKey: SOWZVPVKEVDPCF-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.78, ALogP 2.82, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C)c1nc2c(Cl)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: NKFDLBSCCAQKKW-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 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.95, ALogP 5.97, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C#N)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: VQRTZDLCUUUFRV-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 431.52, ALogP 5.19, HBA 6, HBD 0, PSA 84.46, QED 0.43
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)c1
InChIKey: QXYBKHFLOLGOQF-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 528.47, ALogP 7.23, HBA 5, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIKey: LFIQHSLBOKNHLT-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 486.52, ALogP 5.53, HBA 5, HBD 3, PSA 97.05, QED 0.28
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: JGRVNYCDFQYPQZ-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.99, ALogP 5.91, HBA 5, HBD 3, PSA 97.05, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccco3)cc12
InChIKey: BMZLSZWHTJZVBV-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of truncated AKT1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIKey: QDZQRHYQJZFYFB-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.49, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccc(Cl)cc1
InChIKey: ZMRHHDOXOICHOW-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.81, ALogP 2.75, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Clc1cccc(-c2ccc(N3CCOCC3)nn2)c1Cl
InChIKey: KSGZMUZDZVQSJS-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): Clc1cccc(-c2ccc(N3CCCCC3)nn2)c1Cl
InChIKey: KQCWQCHLUNUWFI-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 308.21, ALogP 4.44, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2cccc(Oc3cccc(-c4c(C(C)C)nc5c(Cl)cccn45)c3)c2)cc1
InChIKey: IAVNBGWOUPTSOV-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 576.12, ALogP 7.4, HBA 6, HBD 0, PSA 73.14, QED 0.18
Compound (SMILES): CC(C)c1nc2c(Cl)cccn2c1-c1cccc(Oc2cccc(S(N)(=O)=O)c2)c1
InChIKey: CBHCJQLRHMPCIO-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 441.94, ALogP 5.22, HBA 5, HBD 1, PSA 86.69, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(C)C)nc4c(Cl)cccn34)c2)c1
InChIKey: ZLCICKWEGSYHOX-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 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.97, ALogP 5.48, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(CS(C)(=O)=O)c2)c1
InChIKey: ZEAJIAJGUMPEMM-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 488.53, ALogP 6.48, HBA 5, HBD 0, PSA 60.67, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccs3)cc12
InChIKey: GOXLCLLWYXGIEE-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.57, ALogP 5.61, HBA 5, HBD 2, PSA 76.82, QED 0.34
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccsc3)cc12
InChIKey: VPHOSYHDFSVNET-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.57, ALogP 5.61, HBA 5, HBD 2, PSA 76.82, QED 0.34
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccc[nH]3)cc12
InChIKey: AXVBNZXUWYSIES-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.52, ALogP 4.88, HBA 4, HBD 3, PSA 92.61, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3C#CC(C)(C)O)cc12
InChIKey: SLOGHVOSBVGLSQ-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of truncated AKT1
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 440.55, ALogP 4, HBA 5, HBD 3, PSA 97.05, QED 0.39
Compound (SMILES): Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: WVXVZSIOYIMDMF-SFHVURJKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccc(Cl)c1
InChIKey: BPRDXIZAXKMIMZ-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.81, ALogP 2.75, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccccc1Cl
InChIKey: MZZAASZYRKORKS-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.81, ALogP 2.75, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIKey: PIIUYWVRMAZNBP-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.39, ALogP 2.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COc1cccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)c1
InChIKey: DCGBIYGHABWOMG-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.39, ALogP 2.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COc1ccccc1CC(=O)N1CCc2cccc3c2C1CNC3=O
InChIKey: BAXKWKQFMJVMKI-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.39, ALogP 2.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): FC1(F)CCN(c2ccc(-c3cccc(Cl)c3Cl)nn2)CC1
InChIKey: JLPIEEHZSKZBJT-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 344.19, ALogP 4.69, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): O=S1(=O)CCN(c2ccc(-c3cccc(Cl)c3Cl)nn2)CC1
InChIKey: MSGBHLWIPPPINN-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 358.25, ALogP 2.69, HBA 5, HBD 0, PSA 63.16, QED 0.83
Compound (SMILES): Clc1cccc(-c2ccc(N3CCCC3)nn2)c1Cl
InChIKey: XHWQRPUTOGKPEE-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 294.19, ALogP 4.05, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1
InChIKey: RTIKERGWNGSDJW-PHIMTYICSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.24, ALogP 4.83, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): C[C@@H]1C=C[C@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1
InChIKey: SWMZUZLACLTWNE-PHIMTYICSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.22, ALogP 4.6, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): Clc1cccc(-c2ccc(NC3CCCCC3)nn2)c1Cl
InChIKey: JEVAVZIQIWXBLG-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 322.24, ALogP 5.2, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Cc2cccc(S(C)(=O)=O)c2)c1
InChIKey: YVLZLCWGCDOOAT-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 5.58, HBA 4, HBD 0, PSA 51.44, QED 0.39
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(COc2cccc(S(C)(=O)=O)c2)c1
InChIKey: AEORKEIKSMCFSB-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 474.5, ALogP 5.57, HBA 5, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(OCc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DMUPDMHGBPGHOY-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 488.53, ALogP 6.13, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(OCc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: MWOBQZUUALFLOE-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 488.53, ALogP 6.13, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3C#CCCO)cc12
InChIKey: PMHKZESZKHZCSN-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.52, ALogP 3.62, HBA 5, HBD 3, PSA 97.05, QED 0.39
Compound (SMILES): Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: HBTLOTJSWHAONE-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 477.57, ALogP 5.93, HBA 5, HBD 3, PSA 105.75, QED 0.26
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccc(F)cc45)cnc3-c3ccoc3)cc12
InChIKey: RQDVBCMBFIRGJD-NRFANRHFSA-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): COc1cccc(-n2nc(CN(C)C)nc2-c2cccc(C(C)(C)C)c2)c1
InChIKey: CFDMEKQECKVSMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2cccc(C(C)(C)C)c2)n(-c2cccc(O)c2)n1
InChIKey: KCSVGZNJLCJIMI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: UKDIWNQPBFBSOR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of 5HT1D receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2ccc(C)cc2C)c1
InChIKey: OMRBVDPYQZDZDR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.62, HBA 5, HBD 0, PSA 43.18, QED 0.71
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): Cc1cc(N)c2ccccc2n1
InChIKey: COCFIBRMFPWUDW-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 521000 nM (pChEMBL 3.2799999713897705)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.64