lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4c(Cl)cccc43)CC2)C1=O
InChIKey: ZMEBBPWUVGTYBO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 495.11, ALogP 5.25, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O
InChIKey: GCQBOMHBVPHVMB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 523.17, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.43
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)c(Cl)cc43)CC2)C1=O
InChIKey: MEFGLNPAZYTMOF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 5022 nM (pChEMBL 5.300000190734863)
Descriptors: MW 557.61, ALogP 6.64, HBA 4, HBD 1, PSA 38.82, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIKey: XPQHYZCAVQZOCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.88, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C[C@@]3(C)CC[C@]2(C)O3)cc1S(=O)(=O)N1CCOCC1
InChIKey: DEUZBUCHGCWINN-DBVUQKKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 408.52, ALogP 2.3, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIKey: RIXNTYNSJXSSCY-YLNASERESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 923.08, ALogP 2.39, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1
InChIKey: UWSYIJITQUJEEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1nscc1NCc1ccncc1
InChIKey: KFOLYIMICUBNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Br)c1nscc1NCc1ccncc1
InChIKey: YOAZXLNLYUIPOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1nscc1NCc1ccncc1
InChIKey: HCUUQTPVROSCNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): O=C(NC1=CC2C=NNC2C=C1)c1nscc1NCc1ccncc1
InChIKey: IYKXHDUZUCAQKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.42, ALogP 1.91, HBA 7, HBD 3, PSA 91.3, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: WUFIMPRWQDXAMW-HRFSGMKKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 549.64, ALogP 6.45, HBA 4, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc2c(C)cc(C)cc2C)c1
InChIKey: HZMNQIFWFLFAFN-PIKZIKFNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 561.68, ALogP 6.32, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)c1
InChIKey: CVTAUAKGIONCFB-PIKZIKFNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.68, ALogP 6.32, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: LDOWXIWCYWICLF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 81010 nM (pChEMBL 4.090000152587891)
Descriptors: MW 522.52, ALogP 7.02, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): CC(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XCHMPVBATAQYON-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 60980 nM (pChEMBL 4.210000038146973)
Descriptors: MW 536.55, ALogP 7.27, HBA 3, HBD 0, PSA 26.79, QED 0.32
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: SLHIWQFTFLYARS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 538.48, ALogP 5.4, HBA 5, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: CIMPTCWBNSBNEP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 5612 nM (pChEMBL 5.25)
Descriptors: MW 510.47, ALogP 5.22, HBA 4, HBD 1, PSA 47.02, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: LAUCIMWNCKMKNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 412.82, ALogP 5.07, HBA 5, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nscc1NCc1ccncc1
InChIKey: JXTWSRFCNSYYJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 412.82, ALogP 5.07, HBA 5, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1nscc1NCc1ccncc1
InChIKey: BSSIOQSBYYGMRR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.27, ALogP 4.71, HBA 5, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
InChIKey: RSGWIQGBPJPOEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.41, ALogP 4.73, HBA 5, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2nscc2NCc2ccncc2)ccc1C(F)(F)F
InChIKey: NMPXQVMGSSZQOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.41, ALogP 4.73, HBA 5, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIKey: ZYAQEXLNQYIHNU-PIKZIKFNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 561.68, ALogP 6.32, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: LKBNLSFEFYTSCW-ZBLYBZFDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.65, ALogP 6.31, HBA 4, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2ccccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: SNLHFKDHLATTDE-UTKZUKDTSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.56, ALogP 4.64, HBA 4, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): COCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: NAEXFKGFHAXVRU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 28990 nM (pChEMBL 4.539999961853027)
Descriptors: MW 524.49, ALogP 5.87, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: WEJSFFXHSJTDMD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 509.48, ALogP 5.18, HBA 4, HBD 1, PSA 52.81, QED 0.5
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: DIUXCEUBKUBNAR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.51, ALogP 5.44, HBA 4, HBD 1, PSA 38.82, QED 0.45
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: SZEZVGVHEGRAQG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 537.53, ALogP 5.83, HBA 4, HBD 1, PSA 38.82, QED 0.37
Compound (SMILES): CC(C)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: RCUUGUXXIMFUAQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.96, ALogP 6.32, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: AZEWLQWEZLEILO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 485.41, ALogP 5.25, HBA 6, HBD 1, PSA 89.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIKey: DDDLPZLPIULJGO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6887 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.39, ALogP 4.86, HBA 6, HBD 1, PSA 89.26, QED 0.57
Compound (SMILES): CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: IVWATVUHMOYDJK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 12183 nM (pChEMBL 4.909999847412109)
Descriptors: MW 436.94, ALogP 4.21, HBA 6, HBD 1, PSA 89.26, QED 0.64
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1cnccc12
InChIKey: DNVWUJCNSBMFOM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2917 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.3, ALogP 5.46, HBA 4, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCC1CCCCC1
InChIKey: PLADTCGAPNGDIM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.37, ALogP 2.44, HBA 7, HBD 3, PSA 140.29, QED 0.56
Compound (SMILES): CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: JTBVPIHWMWILJU-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.55, ALogP 5.58, HBA 6, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@H]1O2
InChIKey: DFCRDTHYBCKRGA-XRXFAXGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.397 nM (pChEMBL 9.399999618530273)
Descriptors: MW 339.44, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): OC[C@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: KZPYCWJXCIGRQW-XRXFAXGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 341.45, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.89
Compound (SMILES): O=C(Nc1ccncc1)C1c2ccccc2Oc2ccccc21
InChIKey: MGHLZEVMIBMMIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.33, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1
InChIKey: ICFUCABJWQGTGU-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd <= 42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 404.51, ALogP 4.06, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: HKXUTOXQIDBDAL-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.63, ALogP 3.7, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCCCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: OCONTAZDNYYMFR-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.68, ALogP 4.48, HBA 6, HBD 3, PSA 104.73, QED 0.27
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1.Cl
InChIKey: QRNLDGBRAHXXMT-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 522.67, ALogP 4.23, HBA 6, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(-c3ccccc3)nccc12
InChIKey: FBPAMNUCEXQEIR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.39, ALogP 7.12, HBA 4, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCCC1.Cl
InChIKey: MUWCRSMWJWUDML-JMAPEOGHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.7, ALogP 4.96, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1CC1CCCCC1.Cl
InChIKey: KEDCMNFACZGLMS-CZCBIWLKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.72, ALogP 5.03, HBA 5, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: YTFUWGQHTMHDEV-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.7, ALogP 4.41, HBA 6, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: MYSWGJASKRUDKS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4219 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.34, ALogP 2.52, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1
InChIKey: JMJZSLIIHVSDBK-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide form human ERG expressed in HEK239 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 459.63, ALogP 4.42, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): C=C(COc1ccccc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: XZGNUOPGNGGQQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.43, ALogP 4.19, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): C=C(COc1ccc(Cl)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZKNQDYRFJZKRHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.88, ALogP 4.84, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): C=C(COc1ccc(Cl)c(Cl)c1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JSZSRNPZWFJABY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.32, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DJUPXYNUVHVDBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.43, ALogP 5.2, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): C=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JXSPMVWKKYADDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.87, ALogP 5.86, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): C=C(COc1ccc(OC)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DRVFLYFIXCWZCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.46, ALogP 4.19, HBA 5, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: MFGAWLBHRBQWRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.5, ALogP 4.25, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): C=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: OLGNBQZBFBUDQJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.32, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZNGHNRMWUHQCML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 5.08, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): C=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DPQDGSUFUHSSRM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.45, ALogP 5.24, HBA 4, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1
InChIKey: IUBMTYVIPGXROV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GUUGXBLNGYDANT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 597.45, ALogP 7.91, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GUUGXBLNGYDANT-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated transfer of cholesteryl ester to LDL/VLDL in human plasma by Roar assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 597.45, ALogP 7.91, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: SSPMOLOIDUBZFG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at RARbeta1 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.43, ALogP 4.01, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: BDDYPNQQJHNKSC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at RARgamma expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): C=C(C)C1CC=C(C=O)CC1
InChIKey: RUMOYJJNUMEFDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 150.22, ALogP 2.49, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CC(C)CCC(=O)c1ccoc1
InChIKey: LVHLZMUFIYAEQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 166.22, ALogP 2.9, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): COCCNC1c2ccccc2CCC1c1ccsc1
InChIKey: XFZOACPROGGFGC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 7161 nM (pChEMBL 5.139999866485596)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): C=C(CSc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: AAAUCJJEASDVLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.5, ALogP 5.92, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): C=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: HEPNXVIVFIGYLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 5.76, HBA 3, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(Cl)c1
InChIKey: CZANTYMUAZYQTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.85, ALogP 5.55, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C(F)(F)F)c1
InChIKey: JZCYMNRFKOYDOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.4, ALogP 5.91, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(OC)c1
InChIKey: XPXWHWUHZHEEJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 4.9, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YKIDBVZOFXTIBY-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at RARgamma expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 4.25, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: LJUJGMRQOWUZEL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 513.52, ALogP 8.09, HBA 4, HBD 0, PSA 48.42, QED 0.22
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AJAGFKNPKFWBMC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540.59, ALogP 8.44, HBA 3, HBD 1, PSA 51.22, QED 0.21
Compound (SMILES): COCCN[C@@H]1c2ccccc2CC[C@H]1c1ccsc1
InChIKey: XFZOACPROGGFGC-DLBZAZTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COCCN(C(=O)c1cc(C)nn1C)C1c2ccccc2CCC1c1ccsc1
InChIKey: YYWXHWBVIVERGF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.56, ALogP 4.35, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COCCN(C(=O)c1ccco1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: GKBSIMSPQMHQAO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 3947 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.57, ALogP 4.33, HBA 5, HBD 0, PSA 49.16, QED 0.53
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: DAGRHBYUCYVLNY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 536.5, ALogP 6.04, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)cc1Cl
InChIKey: SVTGXVHZXRFWIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.85, ALogP 5.55, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIKey: UPRSRMWIUYSLOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.36, ALogP 4.49, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): S=C=Nc1ccc2c(c1)CNCC2
InChIKey: ASMCXXJMNPAKOU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT K57A mutant by liquid scintillation spectrometry in presence of [3H]AdoMet
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 190.27, ALogP 2.07, HBA 3, HBD 1, PSA 24.39, QED 0.54
Compound (SMILES): OCCCNc1ccnc2cc(Cl)ccc12
InChIKey: MCVPFDOUKZBWJF-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 236.7, ALogP 2.68, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): NCC1CCC(c2ccccc2)O1
InChIKey: IAIACGGIZWXQIK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC1CCC(c2ccc(Cl)cc2)O1
InChIKey: KHKLNHSDQIKVSU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1
InChIKey: GUJAUKQZCIPIBV-NQHRYMMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.51, ALogP 4.81, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIKey: QURQZQPYRJKKHS-DNRSQYFGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 5.12, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: GEDMLXRPUQZAAS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 554.61, ALogP 8.79, HBA 3, HBD 0, PSA 42.43, QED 0.19
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCC1
InChIKey: QQNXCYFWSCPJOI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 552.6, ALogP 8.54, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCCC1
InChIKey: DDVQRICMCZPTNJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 566.62, ALogP 8.93, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCOCC1
InChIKey: USWOEXHVBVCJOR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 568.6, ALogP 7.78, HBA 4, HBD 0, PSA 51.66, QED 0.21
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: DUSQUBZCYLLKHT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 403.87, ALogP 6.44, HBA 4, HBD 0, PSA 48.42, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: CGUCJIOARZYDCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.88, ALogP 6.02, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): CCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: DFAPREYFHSKSRA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.91, ALogP 6.41, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): COCCN(C(=O)COCc1ccccc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: LLBRWVMYXVTZHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 3887 nM (pChEMBL 5.409999847412109)
Descriptors: MW 511.67, ALogP 4.64, HBA 5, HBD 0, PSA 45.25, QED 0.4
Compound (SMILES): COCCN(C(=O)Cc1cccc(OC)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: OLJGWSMIBZZDKN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 511.67, ALogP 4.67, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: XBLICIQHPJUYCZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 516.09, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.41
Compound (SMILES): NCC1CCC(c2ccc(Br)cc2)O1
InChIKey: NZCDMSTWUUULEH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.14, ALogP 2.63, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(C2CCC(CN)O2)cc1
InChIKey: SUAFTJAVJHXARK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C2CCC(CN)O2)cc1
InChIKey: OOZOQFAQHUVOAM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 4543 nM (pChEMBL 5.340000152587891)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): NCC1CCC(c2ccc3ccccc3c2)O1
InChIKey: BVTKYAZPIRQNNS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(c2cccc3ccccc23)O1
InChIKey: HDLNQDARKJUPIY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(CCc2ccccc2)O1
InChIKey: LKTJWDXCFJJUGY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 2736 nM (pChEMBL 5.559999942779541)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NCC1CCC(CCc2cccc3ccccc23)O1
InChIKey: QLXIMJBRAWACSR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 3.28, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCC1CCC(CCc2c(F)c(F)c(F)c(F)c2F)O1
InChIKey: IBMMANZZPBFJNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.25, ALogP 2.82, HBA 2, HBD 1, PSA 35.25, QED 0.53
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: LENKTUVVULSELH-FDPIWHGQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: BTHZQGVEPROJRV-DMKHAHDWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.09, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)[C@H](O)C1
InChIKey: MOCTXVIWIDNVDO-DQEVTTJGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: MEBPCMPPKTYENX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 430.94, ALogP 6.8, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 2289 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)[C@@H]1c2ccccc2C=C[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-CLJLJLNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN(C(=O)COc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: URNXZPMTXANSSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477, ALogP 3.83, HBA 6, HBD 0, PSA 60.47, QED 0.52