lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cncc(OCC2(NC)CC2)c1.Cl
InChIKey: OMCWKSPPCOOYQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 202.26, ALogP 1.19, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CNC1(COc2cnc(Cl)c(Br)c2)CC1.Cl
InChIKey: YPOSIEIAGHFMLN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 291.58, ALogP 2.63, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CN(C)C1(COc2cccnc2)CC1.Cl
InChIKey: CALNBNTWFIWFOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CNC1(CCc2cccnc2)CC1.Cl
InChIKey: YXUGYALOPHEMHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 176.26, ALogP 1.77, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CNC1(COc2cccnc2)CC1.Cl
InChIKey: PLBXUIATHCUOIH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 178.24, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Cl.NC1(COc2ccc(Cl)nc2)CC1
InChIKey: GQEANGLEIGQLLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 198.65, ALogP 1.61, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.Cl
InChIKey: CPXDFDSKDDIADQ-DMLYUBSXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): Cl.NCC(CC(=O)O)c1ccc(Cl)cc1Cl
InChIKey: HODDRLXDVNIATC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.11, ALogP 2.51, HBA 2, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): Cl.NCC1(CC(=O)O)CCCc2ccccc21
InChIKey: OVNQLHFXVXTWFT-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 1.69, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): Br.NCCCS(=O)(=O)N(O)CC(=O)O
InChIKey: XIEUGSDMFBJKCV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 212.23, ALogP -1.56, HBA 5, HBD 3, PSA 120.93, QED 0.46
Compound (SMILES): Cl.O=C(O)CCNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O
InChIKey: OZHPLAIYBVMCKQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 363.42, ALogP -0.07, HBA 6, HBD 3, PSA 116.56, QED 0.62
Compound (SMILES): Cl.N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CC(=O)O)Cc3ccccc3)C2)cc1
InChIKey: QXRLQSQGAWEDDD-OQICONIUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.46, ALogP 2.06, HBA 5, HBD 4, PSA 137.86, QED 0.37
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(O)CCNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O
InChIKey: OZHPLAIYBVMCKQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.42, ALogP -0.07, HBA 6, HBD 3, PSA 116.56, QED 0.62
Compound (SMILES): Cl.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: JYEIBXIGQJJEME-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Br.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WUDKSDNAUPZAGG-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: JYEIBXIGQJJEME-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Br.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WUDKSDNAUPZAGG-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: JYEIBXIGQJJEME-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Br.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WUDKSDNAUPZAGG-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: JYEIBXIGQJJEME-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Br.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WUDKSDNAUPZAGG-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CC1CCC(Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: AFQJPONMXLXQKC-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 277.37, ALogP 4.61, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): COc1ccc2scc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)c2c1
InChIKey: RXOWXRMGEMIYQJ-NSIKDUERSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 355.44, ALogP 4.94, HBA 5, HBD 1, PSA 51.32, QED 0.52
Compound (SMILES): COc1ccc2c(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)csc2c1
InChIKey: IJPHSSTZZYSTEG-NSIKDUERSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 355.44, ALogP 4.94, HBA 5, HBD 1, PSA 51.32, QED 0.52
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1csc2ccc(Br)cc12
InChIKey: BWFYBFMBRQAONB-ACAGNQJTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.31, ALogP 5.7, HBA 4, HBD 1, PSA 42.09, QED 0.42
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1csc2ccccc12
InChIKey: LJISRYBTQQILAH-QPEQYQDCSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 309.35, ALogP 3.57, HBA 4, HBD 1, PSA 59.16, QED 0.7
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1c[nH]c2ccccc12
InChIKey: HFODBLQTFVORKF-AUWJEWJLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.36, ALogP 4.2, HBA 3, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cn(C)c2ccccc12
InChIKey: IGIXQPNZFQIONE-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 322.39, ALogP 4.21, HBA 4, HBD 1, PSA 47.02, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DKSXMHRSKSOZAT-MPPVSAIVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescently tagged SMF5 from human cloned XIAP BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.64, ALogP 3.27, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: YKDUDNBQXZHFLC-MMXROVNTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescently tagged SMF5 from human cloned XIAP BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.61, ALogP 2.56, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
InChIKey: YKDUDNBQXZHFLC-JRCPAZTJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescently tagged SMF5 from human cloned XIAP BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.61, ALogP 2.56, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: PDJGHIHQAXZDDF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.04, ALogP 5.72, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: RZUCSONCZIYHQH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 479.06, ALogP 6.12, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: RRFOHVSSMLSIPZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 493.09, ALogP 6.51, HBA 4, HBD 0, PSA 24.94, QED 0.27
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: PXVPRODQEGDLBS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.56, ALogP 5.7, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)n1
InChIKey: IDSWSQWOLYVBMH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.44, ALogP 4.51, HBA 8, HBD 0, PSA 68.96, QED 0.46
Compound (SMILES): Cc1nc(N(C)C)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: STZCQJALUQZDHH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 403.52, ALogP 3.85, HBA 8, HBD 0, PSA 62.97, QED 0.52
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(Cl)c1
InChIKey: KKXJYDZWDDCGBY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.86, ALogP 4.55, HBA 6, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4ccccn4)n3)ccnc21
InChIKey: ZSQYYVUYZLNMEG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.44, ALogP 4.2, HBA 6, HBD 0, PSA 70.63, QED 0.53
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: PLWQDUUWXYBUQS-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.37, ALogP 2.72, HBA 4, HBD 3, PSA 65.88, QED 0.46
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2cccnc2o1
InChIKey: RYPJWJOEKZWVES-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.54, ALogP 7.05, HBA 4, HBD 0, PSA 55.99, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc2ccccc2o1
InChIKey: PPIDJEBSTLHZDK-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.55, ALogP 7.66, HBA 3, HBD 0, PSA 43.1, QED 0.18
Compound (SMILES): O=C(CCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: JUEXPZSBWJEDSZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 280.33, ALogP 3.82, HBA 4, HBD 0, PSA 55.99, QED 0.51
Compound (SMILES): CC1CCc2ccccc2C1Nc1nc2ccccc2[nH]1
InChIKey: GHOVHQYWZYSKQQ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 277.37, ALogP 4.3, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCC(Nc1nc3ccccc3[nH]1)C2
InChIKey: FGAKCRQRJSMKLI-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.34, ALogP 3.53, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): c1ccc2c(c1)CC(Nc1nc3ccccc3[nH]1)C2
InChIKey: RHAYGDUMTNFDNJ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 249.32, ALogP 3.14, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCCCC2Nc1nc2ccccc2[nH]1
InChIKey: OMERAYMRSNYHER-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 277.37, ALogP 4.44, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): c1ccc2c(c1)CCCC2Nc1nc2ccccc2[nH]1
InChIKey: XZIZUQSOFMLIIR-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 263.34, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCC2Nc1nc2ccccc2[nH]1
InChIKey: HKNYQXBYCKKHDB-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 249.32, ALogP 3.66, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3ccccc3[nH]1)C2
InChIKey: IZMMNYOCEHWHMF-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.32, ALogP 3.13, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1cn(C)c2ccccc12
InChIKey: KTMVUPCKVKBOOI-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.32, ALogP 2.84, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)N/C2=C\c1csc2ccccc12
InChIKey: IFEHXVYWRTVXAH-QPEQYQDCSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.43, ALogP 4.51, HBA 3, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cccc2cc[nH]c12
InChIKey: OPPHFCXTBLWFRZ-JYRVWZFOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.36, ALogP 4.2, HBA 3, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4c(C#N)cccc34)c2F)c1
InChIKey: KHGOZPBXQQRDPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.71, ALogP 6.24, HBA 4, HBD 1, PSA 85.49, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4c(N)cccc34)c2F)c1
InChIKey: GCEGOTUYYWDPTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.72, ALogP 5.95, HBA 4, HBD 2, PSA 87.72, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: JOHHONWRDYKZMW-PSRPIYIESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SMF5 from human cloned cIAP1 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.67, ALogP 3.66, HBA 4, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: ZYTBQQBJAVGRKU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 498.59, ALogP 6.09, HBA 4, HBD 0, PSA 24.94, QED 0.32
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: JGSPPIYFQDHZNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.62, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.27
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XSDFRRJDAYISQR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.59, ALogP 4.69, HBA 5, HBD 0, PSA 34.17, QED 0.45
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: YALDYYSVNQBATO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.62, ALogP 5.08, HBA 5, HBD 0, PSA 34.17, QED 0.37
Compound (SMILES): CCOC(=O)c1ccccc1
InChIKey: MTZQAGJQAFMTAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.18, ALogP 1.86, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(C)cc1
InChIKey: CDJJKTLOZJAGIZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 150.18, ALogP 1.92, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(C(F)(F)F)c1
InChIKey: NAYQOFHNPQPBIX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.41, ALogP 4.91, HBA 6, HBD 0, PSA 70.63, QED 0.46
Compound (SMILES): Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-n4cccn4)n3)ccnc21
InChIKey: XEQFXBXYLSPWAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 367.42, ALogP 3.33, HBA 7, HBD 0, PSA 75.56, QED 0.56
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-n5cccn5)n4)ccnc32)c(Cl)c1
InChIKey: HRFHGLUUYXBHLN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.83, ALogP 3.67, HBA 7, HBD 0, PSA 75.56, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-n5cccn5)n4)ccnc32)c(C(F)(F)F)c1
InChIKey: BTOJNFVGNSZZHT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.39, ALogP 4.04, HBA 7, HBD 0, PSA 75.56, QED 0.5
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccccc2)o1
InChIKey: CDJQNADQQBMLTI-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 395.59, ALogP 8.17, HBA 3, HBD 0, PSA 43.1, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: XHCSRYUYAHUWCI-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.58, ALogP 7.57, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2cccnc2)o1
InChIKey: AIBXXOHXHAQSHX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.58, ALogP 7.57, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): c1ccc(C2CCCCN2c2nc3ccccc3[nH]2)cc1
InChIKey: SWDBIAFYVWQAFY-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 277.37, ALogP 4.29, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): c1ccc(C2CCCN2c2nc3ccccc3[nH]2)cc1
InChIKey: MCPMQYDXTHQKJB-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.34, ALogP 3.9, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): Clc1ccc(CNc2nc3ccccc3[nH]2)cc1Cl
InChIKey: CZPFDBASOLMDDM-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.17, ALogP 4.48, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Clc1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: GNCUDHLBPMQNEJ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 257.72, ALogP 3.83, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: FXMPPQGQNSTUGE-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 223.28, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: USEMRPYUFJNFQN-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.4, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPQZTTQVRYEKCR-WCTZXXKLSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Compound was tested for its binding affinity against cytidine deaminase.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 228.2, ALogP -2.15, HBA 7, HBD 3, PSA 104.81, QED 0.53
Compound (SMILES): O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIKey: PCKMEEZOBNUBRO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120-G-alpha-16 fusion protein expressed in Flp-in HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.49, ALogP 4.77, HBA 5, HBD 1, PSA 62.66, QED 0.55
Compound (SMILES): Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(C#N)c4)c3F)n[nH]c2c1=O
InChIKey: ZPBMUWYVRPVKAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.72, ALogP 5.07, HBA 5, HBD 1, PSA 83.7, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4ncccc34)c2F)c1
InChIKey: ZOPMUEQEVARESV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.69, ALogP 5.77, HBA 4, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4cnccc34)c2F)c1
InChIKey: AZARJASHNJUTBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.69, ALogP 5.77, HBA 4, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nnccc34)c2F)c1
InChIKey: OHQMEDBYNUAVNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.68, ALogP 5.16, HBA 5, HBD 1, PSA 87.48, QED 0.46
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nccnc34)c2F)c1
InChIKey: QGUAKBNBIUEYCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.68, ALogP 5.16, HBA 5, HBD 1, PSA 87.48, QED 0.46
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HPZUBMVVAGACEL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.65, ALogP 5.47, HBA 5, HBD 0, PSA 34.17, QED 0.33
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: YGTRMXKFXMERRE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 488.67, ALogP 5.86, HBA 5, HBD 0, PSA 34.17, QED 0.28
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: SDSWHYXPIOTKDV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.56, ALogP 4.82, HBA 4, HBD 0, PSA 24.94, QED 0.48
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: PGVXQVRAFUTSIL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.58, ALogP 5.21, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CC(=O)Oc1cccc(C)c1
InChIKey: OTGAHJPFNKQGAE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 150.18, ALogP 1.92, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: SXKNMJHRHWIFCI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 322.7, ALogP 3.21, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): CCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: DIQMOLNTZYUDBX-GEALJGNFSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 425.53, ALogP 1.71, HBA 8, HBD 4, PSA 133.91, QED 0.35
Compound (SMILES): FC(F)(F)c1cccc2c(-c3ccccc3)n(Cc3ccccc3)nc12
InChIKey: LGRUCHCYEMOENE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.36, ALogP 5.77, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)c(C)c1
InChIKey: XSNDTQOGMFODQY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.4, ALogP 6.53, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): COc1ccc(-n2ccc3c(-n4ccc(-c5nccs5)n4)cc(C)nc32)c(C)c1
InChIKey: WEIVYTPGBWNIDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.5, ALogP 4.96, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): Cc1cc(-n2ccc(-c3nccs3)n2)c2cnn(-c3ccc(C#N)cc3C)c2n1
InChIKey: MVAADJAUSSYNMW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 397.47, ALogP 4.22, HBA 8, HBD 0, PSA 85.21, QED 0.46
Compound (SMILES): Cc1cc(-n2ccc(-c3nccs3)n2)c2nc(C(F)(F)F)n(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2n1
InChIKey: ZZMMAXVKOMGZPB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.42, ALogP 7.09, HBA 7, HBD 0, PSA 61.42, QED 0.22
Compound (SMILES): Cc1cc(-n2ccc(-c3nccs3)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)S(=O)(=O)C2
InChIKey: AQBSWKMODLRFGN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.49, ALogP 5.72, HBA 7, HBD 0, PSA 80.98, QED 0.31
Compound (SMILES): CCc1ccc(-c2ccc(O)c(OC)c2)o1
InChIKey: NDXVNFXIIDXXNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 218.25, ALogP 3.22, HBA 3, HBD 1, PSA 42.6, QED 0.86
Compound (SMILES): CCCCCCc1ccc(-c2ccc(O)c(OC)c2)o1
InChIKey: PHQNTQLWXSUOLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 274.36, ALogP 4.78, HBA 3, HBD 1, PSA 42.6, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26