lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(F)c2)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IQZZSRVNEXTPDD-PKGNLNPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.53, ALogP 4.43, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccccc2)c2ccccc2)cc1
InChIKey: ZPQRRDVDLPNHQM-LTGZKZEYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.44, ALogP 4.68, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): Cc1ccc(/C=C(\c2ccccc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: OKYHBSFDSASVNT-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.47, ALogP 4.99, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC[C@H](CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1OC
InChIKey: VJOJLLOROUMMOM-ZGMNWDHQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 738.91, ALogP 6.26, HBA 11, HBD 1, PSA 143.89, QED 0.17
Compound (SMILES): CCc1ccccc1[C@H](CC)CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: XWMJKGZPIAVDTN-BGLPPHKKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 736.94, ALogP 6.81, HBA 10, HBD 1, PSA 134.66, QED 0.16
Compound (SMILES): C=CC[C@H](CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1OC
InChIKey: OBPSDRDYLFGIBN-DRHDHJEXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 750.93, ALogP 6.42, HBA 11, HBD 1, PSA 143.89, QED 0.15
Compound (SMILES): C=CC[C@H](CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1CC
InChIKey: REUNWJMLSQCZCS-HYJDPPTMSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 748.95, ALogP 6.98, HBA 10, HBD 1, PSA 134.66, QED 0.14
Compound (SMILES): COc1cc(-c2nc(O)c3sccc3n2)cc(OC)c1OC
InChIKey: JLMJRDVWTKPEJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.35, ALogP 3.09, HBA 7, HBD 1, PSA 73.7, QED 0.8
Compound (SMILES): CCOC(c1ccc2c(c1)OCO2)C(OC)Oc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: VSYXWCLFLNKVDI-SURMKXMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 580.67, ALogP 6.66, HBA 9, HBD 0, PSA 83.07, QED 0.22
Compound (SMILES): CCCOC(c1ccc2c(c1)OCO2)C(OC)Oc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: IFHJCVWJEGLCCE-UGXZOLFTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 594.7, ALogP 7.05, HBA 9, HBD 0, PSA 83.07, QED 0.19
Compound (SMILES): CCCCOC(c1ccc2c(c1)OCO2)C(OC)Oc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: WRWMSSDQPBNXIT-UDFCVRPASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 608.73, ALogP 7.44, HBA 9, HBD 0, PSA 83.07, QED 0.14
Compound (SMILES): CCCCCOC(c1ccc2c(c1)OCO2)C(OC)Oc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: UKJMKBDVCWDWBD-GULGCAMXSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 622.75, ALogP 7.83, HBA 9, HBD 0, PSA 83.07, QED 0.12
Compound (SMILES): CC(C)Oc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: IJNGGLKJGNXSIF-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.92, ALogP 5.14, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: DRSBANIQQXNYIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.45, ALogP 4.73, HBA 5, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: HQPFOBVNLVHDOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.48, ALogP 5.12, HBA 5, HBD 1, PSA 55.24, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: BDWYSYFYONHNGL-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.43, ALogP 4.82, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: OQQYUTYOJMAMTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.49, ALogP 4.79, HBA 5, HBD 1, PSA 49.25, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: XTPPTIANZNOWLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.37, ALogP 3.85, HBA 6, HBD 1, PSA 89.15, QED 0.57
Compound (SMILES): CCCn1c(C)c(C(=O)c2cc([N+](=O)[O-])cc3ccccc23)c2ccccc21
InChIKey: FUQZTABZSHOQOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro inhibitory activity towards human cannabinoid receptors 2 using fluorescence assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 372.42, ALogP 5.65, HBA 4, HBD 0, PSA 65.14, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-JPOOXLGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C2CC2)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NETYYQKJCQUMEJ-CTQXBKMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccc(F)c(F)c2)c2ccccc2)cc1
InChIKey: YRBVPLSHFFJSHS-CPNJWEJPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIKey: UPFVFWZGNRKYFG-OWFAEZFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CCC4)cc3Cl)cc2O1
InChIKey: WHNJVGMJNZSPJJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.95, ALogP 5.54, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: LSWSHDRNBQEKKN-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.94, ALogP 5.55, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): CCCn1c(C)c(C(=O)c2cc(N)cc3ccccc23)c2ccccc21
InChIKey: ZNLJJLJJEWZBTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro inhibitory activity towards human cannabinoid receptors 2 using fluorescence assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 342.44, ALogP 5.33, HBA 3, HBD 1, PSA 48.02, QED 0.4
Compound (SMILES): CCC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: CAQVFQUZLBQYOV-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.97, ALogP 6.04, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: SSJFWOVZCDSXFK-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.89, ALogP 5.33, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: LFULWZRMAIATNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP 3.73, HBA 6, HBD 1, PSA 72.31, QED 0.72
Compound (SMILES): Oc1nc(-c2ccc(-c3ccccc3)cc2)nc2sc3c(c12)CCCC3
InChIKey: JZPDEXTWLPAOSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.47, ALogP 5.61, HBA 4, HBD 1, PSA 46.01, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: NYYTUEOWARPYTL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.5
Compound (SMILES): Cc1ccc(C(=Cc2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1
InChIKey: RAQUSUKRSYUEMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.49, ALogP 5.3, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: XQAIQBLJGQZECG-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C#N)c2)CC1
InChIKey: ZWXPEPNHGUBVMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against rat 5-HT7R expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.47, ALogP 3.68, HBA 5, HBD 0, PSA 44.43, QED 0.69
Compound (SMILES): Clc1cc(Nc2ncnc3nn4ccccc4c23)ccc1OCc1ccccc1
InChIKey: SXKKJDFMAPGQSG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against ErbB-2 protein tyrosine kinase by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.86, ALogP 5.25, HBA 6, HBD 1, PSA 64.34, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCNCC2)c2ccccc21
InChIKey: CACLUIQWYMWMBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.45, ALogP 3.35, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(=O)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: PAUNYWLLKFSEFX-GZQUGJLYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 574.67, ALogP 3.5, HBA 10, HBD 0, PSA 131.5, QED 0.27
Compound (SMILES): C=CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: DMOSALOJSLVPIR-FZXMDQOESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 602.72, ALogP 3.85, HBA 10, HBD 1, PSA 134.66, QED 0.27
Compound (SMILES): Cc1ccccc1CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1
InChIKey: ZBVSQZWRUIADDY-ZRZAMGCNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 326.44, ALogP 5.02, HBA 2, HBD 1, PSA 24.39, QED 0.71
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(C[C@@H](C)c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: UKNNQLGILHBDHW-DECIQVGGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 694.86, ALogP 5.86, HBA 10, HBD 1, PSA 134.66, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CC(C)(C)c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: QQKHUBZCQLAQNM-VMMILTBXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 708.89, ALogP 6.03, HBA 10, HBD 1, PSA 134.66, QED 0.19
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1CC
InChIKey: GVDOKKHQPFFIJO-TUQAUEDKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 720.9, ALogP 6.33, HBA 10, HBD 1, PSA 134.66, QED 0.18
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1OC
InChIKey: NQSGIZVSUZPBGH-QKKMZPQZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 722.87, ALogP 5.78, HBA 11, HBD 1, PSA 143.89, QED 0.19
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc(F)ccc32)cc1
InChIKey: CIDHJSQVKHMHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 371.44, ALogP 2.98, HBA 5, HBD 2, PSA 77.12, QED 0.69
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc(Br)ccc32)cc1
InChIKey: ZSBJHKSWXPYBKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.34, ALogP 3.6, HBA 5, HBD 2, PSA 77.12, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AWSRKKKMZUGBQJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.89, ALogP 5.59, HBA 4, HBD 1, PSA 68.53, QED 0.45
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3OC(C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BWTOBMCYVACNJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccc(Cl)cc32)cc1
InChIKey: NWRMZTXFSRHJFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.89, ALogP 3.49, HBA 5, HBD 2, PSA 77.12, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: ZMARUYAGTVNWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.91, ALogP 3.97, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccc([N+](=O)[O-])cc32)cc1
InChIKey: UMAPVFUJTJGQJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.44, ALogP 2.75, HBA 7, HBD 2, PSA 120.26, QED 0.4
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BYXMVCRHLWBFFG-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.27, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CN1CC=C(c2cn(C(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: UYLBNFAFIUFFNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 316.4, ALogP 4.05, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CN1CC=C(c2cn(C(=O)Nc3ccccc3)c3ccccc23)CC1
InChIKey: NZOAIJWMJXUSDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 331.42, ALogP 4.44, HBA 3, HBD 1, PSA 37.27, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCNCC2)c2cc(F)ccc21
InChIKey: IMWMPALRTFLUCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.44, ALogP 3.48, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3CCNCC3)c3ccc(Cl)cc32)cc1
InChIKey: UYTCFMWLVJVLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.91, ALogP 3.58, HBA 5, HBD 2, PSA 77.12, QED 0.67
Compound (SMILES): Fc1ccccc1CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1
InChIKey: ZVPDRIJUBIIEQE-SZPZYZBQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.41, ALogP 4.85, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): C=CCC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: GSCZUWKYCMBCLA-XRBASFJISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 616.75, ALogP 4.24, HBA 10, HBD 1, PSA 134.66, QED 0.25
Compound (SMILES): O=C1N(c2ccc(CO)cc2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1c1ccc(CO)cc1
InChIKey: SLKNYEQUHPIOJC-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 522.65, ALogP 5.09, HBA 4, HBD 3, PSA 84.24, QED 0.29
Compound (SMILES): C=CCCC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: PSTHWTBOIFDLIS-OCDCYKOQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 630.77, ALogP 4.63, HBA 10, HBD 1, PSA 134.66, QED 0.23
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCC=C(C)C)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: PPVWTCZAWKPBGB-IBONRXEOSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 658.83, ALogP 5.41, HBA 10, HBD 1, PSA 134.66, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: QXXCYHRHLNMEQZ-ZEPODRDZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 652.78, ALogP 4.82, HBA 10, HBD 1, PSA 134.66, QED 0.26
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: RKWDVHZCIMPDHQ-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 309.29, ALogP 3.24, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(Cc1cccc(OC(C)C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UZJIHIMYKLEBBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 477.94, ALogP 5.74, HBA 5, HBD 1, PSA 77.76, QED 0.37
Compound (SMILES): N=C(NO)c1cccc(N2C(=O)N(c3cccc(/C(N)=C\O)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
InChIKey: RSDCQRDGVPPDHN-VIKGXHKYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 577.69, ALogP 5.23, HBA 6, HBD 6, PSA 146.14, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc(N)cc1
InChIKey: FXJNMAADTCUZOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.47, ALogP 2.85, HBA 6, HBD 2, PSA 86.35, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccccc1OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ADWNMHCJSZMYGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.92, ALogP 5.35, HBA 5, HBD 1, PSA 77.76, QED 0.4
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): CC1(C)CCC(c2ccc(OCCCOc3ccc4c(c3)O[C@@](C)(C(=O)O)CC4)c(Cl)c2)CC1
InChIKey: IHLBRRGBRGXQCC-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 487.04, ALogP 7.04, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CNc1cccc(N2C(=O)N(c3cccc(NC)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
InChIKey: ADJAFFUBCICGDS-CPCREDONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.68, ALogP 6.19, HBA 4, HBD 3, PSA 67.84, QED 0.25
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: WTIUDROYDYCRCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.28
Compound (SMILES): O=S(=O)(c1nccc2sncc12)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: GRDKGQSOKNBODD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.5, ALogP 3.26, HBA 7, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BWTOBMCYVACNJZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at full length PPARgamma (unknown origin) transfected in 293T cells assessed as transactivation activity by UAS-luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: SRWMFYMQNVTDDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 428.56, ALogP 5.17, HBA 4, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): Nc1ccc(N2C(=O)N(c3ccc(N)c(F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)cc1F
InChIKey: LNKYWKBQDCLPTD-IDZRBWSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.6, ALogP 5.55, HBA 4, HBD 3, PSA 95.82, QED 0.27
Compound (SMILES): Fc1cccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1
InChIKey: RBNSMUIBIJELNJ-SZPZYZBQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.41, ALogP 4.85, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CNc1cccc(N2C(=O)N(c3cccc(NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: ADJAFFUBCICGDS-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.68, ALogP 6.19, HBA 4, HBD 3, PSA 67.84, QED 0.25
Compound (SMILES): Fc1ccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIKey: SMBSEYSFNOHIDH-SZPZYZBQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.41, ALogP 4.85, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(Cc4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: QCIQCMIFMQETJM-PELYDUGJSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 666.81, ALogP 4.91, HBA 10, HBD 1, PSA 134.66, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: HHUGCVOAWPWIBG-HVHJHXOCSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 680.84, ALogP 5.3, HBA 10, HBD 1, PSA 134.66, QED 0.22
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCCc4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: AFEGSFWAVVEGCD-CMZXHQBKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 694.86, ALogP 5.69, HBA 10, HBD 1, PSA 134.66, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCCCc4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: HHOJHZWQMGZJTJ-NJEWBOJOSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 708.89, ALogP 6.08, HBA 10, HBD 1, PSA 134.66, QED 0.13
Compound (SMILES): c1ccc(Cc2nc3cc(Nc4ncnc5nn6ccccc6c45)ccc3[nH]2)cc1
InChIKey: IVNIGGUBKAEFHI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against ErbB-2 protein tyrosine kinase by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.44, ALogP 4.49, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccc(OC(C)C(=O)O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QEAQRCMOQDLSRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 477.94, ALogP 5.74, HBA 5, HBD 1, PSA 77.76, QED 0.37
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc(OCc4ccccc4)ccc32)cc1
InChIKey: GINYLVVXYPBAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.57, ALogP 4.42, HBA 6, HBD 2, PSA 86.35, QED 0.42
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: NGYQNOJBJMUUDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.46, ALogP 3.6, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BWTOBMCYVACNJZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: UEIGFQQTKIBANH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.55, ALogP 4.9, HBA 5, HBD 0, PSA 68.61, QED 0.58
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4nn5ccccc5c34)cc2Cl)c1
InChIKey: XYKNCRFMAKMJKI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against ErbB-2 protein tyrosine kinase by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 > 63 nM (pChEMBL 7.201000213623047)
Descriptors: MW 419.85, ALogP 5.39, HBA 6, HBD 1, PSA 64.34, QED 0.41
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: PQAAFVLFYJPYJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.44, ALogP 2.75, HBA 7, HBD 2, PSA 120.26, QED 0.4
Compound (SMILES): NC(=O)c1cccc(N2C(=O)N(c3cccc(C(N)=O)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
InChIKey: LUOOIXNNRYGGEB-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 548.64, ALogP 4.3, HBA 4, HBD 3, PSA 129.96, QED 0.29
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4F)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: WPLICPLSQMEXTR-SSIUDZLZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 698.83, ALogP 5.44, HBA 10, HBD 1, PSA 134.66, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4C(F)(F)F)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: VSGWWTHWDGKLMF-SSIUDZLZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 748.83, ALogP 6.32, HBA 10, HBD 1, PSA 134.66, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4C)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: GELLMCWJVVRQSQ-CMZXHQBKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 694.86, ALogP 5.61, HBA 10, HBD 1, PSA 134.66, QED 0.21
Compound (SMILES): COC(=O)c1ccc(N2C(=O)N(c3ccc(C(=O)OC)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)cc1
InChIKey: XTBZJSZZTHXDEV-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 578.67, ALogP 5.68, HBA 6, HBD 1, PSA 96.38, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4O)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: LCTPYBMXFFKMHG-SSIUDZLZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 696.83, ALogP 5, HBA 11, HBD 2, PSA 154.89, QED 0.21
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: TYCAMUVZQFDBSO-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.27, ALogP 2.93, HBA 4, HBD 0, PSA 80.52, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccccc1OC(C)(C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HIPJZUFYVANNKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.97, ALogP 6.13, HBA 5, HBD 1, PSA 77.76, QED 0.34
Compound (SMILES): CCC(Oc1ccccc1Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC(F)(F)F)cc12)C(=O)O
InChIKey: CHGUIFODGMMMKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: GOCDLKCFBOWAOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.43, ALogP 3.26, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)CC1
InChIKey: KNVNOBDURNSPNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.9, ALogP 4.25, HBA 4, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3ccccc3F)c3ccccc23)CC1
InChIKey: RGWXVGTYAZAAQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 370.45, ALogP 3.74, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WJCGMHIIDQGXLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc4c(cc32)OCO4)cc1
InChIKey: RIPUIEGVRLGBBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.46, ALogP 2.57, HBA 7, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CC(=O)Oc1ccccc1CCC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: MZCSABJYNOJYOW-XARVIDAQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 738.87, ALogP 5.22, HBA 12, HBD 1, PSA 160.96, QED 0.15
Compound (SMILES): COc1ccccc1CCC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: PONBLPYWMWJWIG-BQXCMVMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 710.86, ALogP 5.31, HBA 11, HBD 1, PSA 143.89, QED 0.2
Compound (SMILES): CCOc1ccccc1CCC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: MZPQGOIXQXDYFW-QKKMZPQZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 724.89, ALogP 5.7, HBA 11, HBD 1, PSA 143.89, QED 0.18
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: HNMNAGYJPITMSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.49, ALogP 4.41, HBA 4, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LEOQRHVIGGSPFU-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.28, ALogP 3.15, HBA 4, HBD 0, PSA 80.52, QED 0.46