lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1cn(CCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: WUVVNDIQBGLCOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1108.17
Compound (SMILES): O=C(CCc1cn(CCCCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZJQBHEYWXVCZGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1136.23
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: PPVWOMBOQZECHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1156.17
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VCSXUTPJFQYQHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1200.22
Compound (SMILES): O=C(CCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: CPIWUAZRERXKBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.85, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](F)[C@H](N)CCO1
InChIKey: ZNKBCQQYCPIUSJ-BZPMIXESSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 466.49, ALogP 3.17, HBA 8, HBD 3, PSA 121.08, QED 0.54
Compound (SMILES): Cn1ncc(NC(=O)c2csc(-c3c(F)cc([C@H]4CCCO4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIKey: QEZYBTCAQWROBF-SMOSDQRPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 521.57, ALogP 4.44, HBA 8, HBD 2, PSA 104.29, QED 0.51
Compound (SMILES): Nc1ncc(-c2ccncc2)c(-c2ccccc2)n1
InChIKey: KIVNGPGQJSPRQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cell membranes after 2 hrs by beta scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 248.29, ALogP 2.79, HBA 4, HBD 1, PSA 64.69, QED 0.76
Compound (SMILES): CO[C@H]1CC[C@H]2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: CPIVZDKVBDXKGP-XEZPLFJOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat membrane alpha4beta2 nAChR by [3H]cytisine binding assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 277.36, ALogP 1.89, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1C=CC2=CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: PXWINCSLFXUWBZ-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat membrane alpha4beta2 nAChR by [3H]cytisine binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 273.33, ALogP 1.59, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1CC=C2CCN(C)[C@H]2C1
InChIKey: AXZSAKUZOYELBQ-UWVGGRQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 167.25, ALogP 1.43, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CO[C@H]1C=CC2=CCN(C)[C@H]2C1
InChIKey: AQNSDLTWMQUQMA-UWVGGRQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 165.24, ALogP 1.2, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN1CC[C@@H]2CC[C@H](OCc3ccccc3)C[C@@H]21
InChIKey: XJBIRLCXDMVDOD-JYJNAYRXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 245.37, ALogP 3.08, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O[C@H]1CC[C@H]2CCN[C@H]2C1
InChIKey: WPMCENBDLQRRNM-FXQIFTODSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FLIPR membrane potential blue (FMP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.21, ALogP 0.51, HBA 2, HBD 2, PSA 32.26, QED 0.51
Compound (SMILES): CN1CCC2=CC[C@H](O)C[C@@H]21
InChIKey: AKIJFXULDFXJQR-IUCAKERBSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FLIPR membrane potential blue (FMP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.22, ALogP 0.77, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): CO[C@H]1CC=C2CCN[C@H]2C1
InChIKey: PSNWFVNLPKHQQL-IUCAKERBSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FLIPR membrane potential blue (FMP) assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 153.22, ALogP 1.08, HBA 2, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1.Cl
InChIKey: XRZFLAAYSALYSY-DWAQFSJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.65, ALogP 3.49, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1.Cl
InChIKey: BZTKLUREFVVCRK-SLQRLHQASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.66, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: VKUDTVHFNVOHTR-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 463.6, ALogP 3.16, HBA 4, HBD 3, PSA 87.3, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C2)cc1
InChIKey: HPUIZFVVRCFVIB-MSOLQXFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 496.46, ALogP 3.75, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
InChIKey: VPHFZAIDKCROMZ-CABCVRRESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.39, ALogP 3.99, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21
InChIKey: NPNSFUVCVVSOOL-IRLDBZIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.64, ALogP 3.31, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCC(C)C)C2)C2CC2)c2ccccc21
InChIKey: FMABHJCUGJUNBE-LEWJYISDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.64, ALogP 3.17, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21
InChIKey: IFZQRFCQFJAXPF-FCHUYYIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.67, ALogP 3.56, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@@H](CO)CC(C)C)C2)C2CC2)c2ccccc21
InChIKey: WYBYIBFXOQXYOK-WMTXJRDZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.7, ALogP 2.92, HBA 6, HBD 3, PSA 95.83, QED 0.36
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21
InChIKey: LVNFXHICSIKQME-BOCWGRARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 546.71, ALogP 3.63, HBA 6, HBD 3, PSA 95.83, QED 0.28
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21
InChIKey: NBJBSJRWWBHWEO-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 532.69, ALogP 4.35, HBA 6, HBD 2, PSA 84.83, QED 0.36
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cc2F)C2CC2)C1.Cl
InChIKey: XTYMTNNYOPCGBO-BAUONJEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 563.76, ALogP 4.65, HBA 6, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1.Cl
InChIKey: CYRSCKNACAJLQZ-SLQRLHQASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 604.76, ALogP 3.65, HBA 7, HBD 2, PSA 109.44, QED 0.31
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)C1.Cl
InChIKey: JOGWFPYLSMZBOS-BAUONJEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 546.75, ALogP 3.91, HBA 7, HBD 2, PSA 102.02, QED 0.3
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)c(OCCCOC)n2)C2CC2)C1.Cl
InChIKey: CQTOMNYDGWOFLN-BAUONJEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 546.75, ALogP 3.91, HBA 7, HBD 2, PSA 102.02, QED 0.3
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1.Cl
InChIKey: VLEZFDHZVCOWDP-HWAJWLCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 488.67, ALogP 3.5, HBA 6, HBD 2, PSA 92.79, QED 0.47
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)C1.Cl
InChIKey: PHIBGHLWVMQSFV-DWAQFSJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 488.67, ALogP 3.33, HBA 6, HBD 2, PSA 92.79, QED 0.44
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)[C@@H]1O.Cl
InChIKey: WSYNFZDUWGUSKW-VCSFTATKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.67, ALogP 2.47, HBA 7, HBD 3, PSA 113.02, QED 0.4
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O.Cl
InChIKey: QEJZENBAWOONFA-DUQSSFPHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 504.67, ALogP 2.3, HBA 7, HBD 3, PSA 113.02, QED 0.38
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O.Cl
InChIKey: WQLNHJRRCBZDSG-SRSVMTQJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)[C@@H]1O
InChIKey: NVZGHXFOSFAGKS-LLHPUKMZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: FRET Assay: Inhibition activity of renin using FRET assay.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.67, ALogP 2.47, HBA 7, HBD 3, PSA 113.02, QED 0.4
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1
InChIKey: AOJMWYPUZRQUTK-PWRODBHTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: FRET Assay: Inhibition activity of renin using FRET assay.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.67, ALogP 3.5, HBA 6, HBD 2, PSA 92.79, QED 0.47
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)C1
InChIKey: ALDJQYJOXDCKFF-BHDDXSALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: FRET Assay: Inhibition activity of renin using FRET assay.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 488.67, ALogP 3.33, HBA 6, HBD 2, PSA 92.79, QED 0.44
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1
InChIKey: BEFPCHYIIJYUFW-BHDDXSALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: FRET Assay: Inhibition activity of renin using FRET assay.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.65, ALogP 3.49, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O
InChIKey: WHWGFMLDIJTFCO-XBZNOJLSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: FRET Assay: Inhibition activity of renin using FRET assay.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 504.67, ALogP 2.3, HBA 7, HBD 3, PSA 113.02, QED 0.38
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O
InChIKey: YOVGCKBDPOHLAV-CNIHBODFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5)cccn34)CC2)cc1
InChIKey: ULRAWWVMQFIUCW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.83, ALogP 5.25, HBA 4, HBD 0, PSA 39.42, QED 0.5
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5Cl)cccn34)CC2)cc1
InChIKey: PNVISBSJOVSMIK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.28, ALogP 5.91, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5cccc(Cl)c5)cccn34)CC2)cc1
InChIKey: MWCQWYCYOKYQII-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.28, ALogP 5.91, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Clc1ccc(Oc2cccn3c(C4(c5ccc(Cl)cc5)CC4)nnc23)cc1
InChIKey: MBDMAPPPOSTTSN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.28, ALogP 5.91, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Fc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: OUNKWLWWQCCPIP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.82, ALogP 5.39, HBA 4, HBD 0, PSA 39.42, QED 0.48
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5N5CCOCC5)cccn34)CC2)cc1
InChIKey: UUKVPGQBLMJINN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.94, ALogP 5.09, HBA 6, HBD 0, PSA 51.89, QED 0.43
Compound (SMILES): FC(F)(F)Oc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: OBPRFPBKSUICFQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.83, ALogP 6.15, HBA 5, HBD 0, PSA 48.65, QED 0.37
Compound (SMILES): Oc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: MVSGEHDEGWQBQJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.83, ALogP 4.96, HBA 5, HBD 1, PSA 59.65, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: RULTVKUCIIFLBJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.92, ALogP 4.66, HBA 6, HBD 0, PSA 73.56, QED 0.45
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5-c5ccccc5)cccn34)CC2)cc1
InChIKey: PVWQXJAEVDVYLP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.93, ALogP 6.92, HBA 4, HBD 0, PSA 39.42, QED 0.3
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccc6ccccc6c5)cccn34)CC2)cc1
InChIKey: BFSXCXZPOKQITB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.89, ALogP 6.41, HBA 4, HBD 0, PSA 39.42, QED 0.34
Compound (SMILES): Cc1ncccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: ODDIZXNBPIGTFD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.85, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): Clc1ccc(C2(c3nnc4c(OC5CCCCC5)cccn34)CC2)cc1
InChIKey: TWPRIJGADLWQSF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.88, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Clc1ccc(C2(c3nnc4c(OC5CCOCC5)cccn34)CC2)cc1
InChIKey: ZTWRRZZEACRUHL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 4.02, HBA 5, HBD 0, PSA 48.65, QED 0.7
Compound (SMILES): Clc1ccc(C2(c3nnc4c(OCC5CC5)cccn34)CC2)cc1
InChIKey: HAJLFEZLODUZSS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 339.83, ALogP 4.25, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): Clc1ccc(C2(c3nnc4c(OC5CCC5)cccn34)CC2)cc1
InChIKey: YWLUWYWAKSCCPD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.83, ALogP 4.39, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): Clc1ccc(C2(c3nnc4c(C5CCC5)cccn34)CC2)cc1
InChIKey: UTNGGQLDLOPGEY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.83, ALogP 4.73, HBA 3, HBD 0, PSA 30.19, QED 0.7
Compound (SMILES): Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1
InChIKey: DSIKPABWAOKGSR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.8, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): CC(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: TVFMGTKSNWTWKN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.82, ALogP 4.59, HBA 3, HBD 0, PSA 30.19, QED 0.71
Compound (SMILES): Cc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: CMPKUQJCGVJOQI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 283.76, ALogP 3.77, HBA 3, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): OC12CCC(c3nnc4c(Oc5ccccc5F)cccn34)(CC1)C2
InChIKey: WEOITARZWXYXSX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 339.37, ALogP 3.61, HBA 5, HBD 1, PSA 59.65, QED 0.79
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(C4C(=O)Nc5ccc(Cl)cc54)CC3)c2c1
InChIKey: QRHUUTCZBOIWPZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.94, ALogP 3.51, HBA 6, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C(F)(F)F)ccc5[nH]4)CC3)c2c1
InChIKey: WFBIDTFPRPTEMD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.48, ALogP 4.18, HBA 6, HBD 1, PSA 76.04, QED 0.47
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCN(c4nc5cc(C(F)(F)F)ccc5[nH]4)CC3)c2c1
InChIKey: MZVQUVZELIRHGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.47, ALogP 3.12, HBA 7, HBD 1, PSA 79.28, QED 0.48
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCN(c4nc5ccccc5[nH]4)CC3)c2c1
InChIKey: SOXJKXAHPAQNOV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.47, ALogP 2.1, HBA 7, HBD 1, PSA 79.28, QED 0.55
Compound (SMILES): O=c1ccc2ncc(F)cc2n1CCN1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: HKZHDSLUFGVTQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.44, ALogP 3.25, HBA 6, HBD 1, PSA 70.05, QED 0.47
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(Cl)ccc5[nH]4)CC3)c2c1
InChIKey: JUXSXKBJRLWGAK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.93, ALogP 3.81, HBA 6, HBD 1, PSA 76.04, QED 0.51
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C#N)ccc5[nH]4)CC3)c2c1
InChIKey: SAYCSTPKGOAUPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.5, ALogP 3.03, HBA 7, HBD 1, PSA 99.83, QED 0.52
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(Cl)c(F)cc5[nH]4)CC3)c2c1
InChIKey: HGHJHUWNOJYVIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.92, ALogP 3.95, HBA 6, HBD 1, PSA 76.04, QED 0.49
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(Cl)c(C)cc5[nH]4)CC3)c2c1
InChIKey: LGQNUICFRHAUDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.96, ALogP 4.12, HBA 6, HBD 1, PSA 76.04, QED 0.49
Compound (SMILES): Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2cc1Cl
InChIKey: HAQKLGJJQPPHIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.92, ALogP 4.25, HBA 5, HBD 1, PSA 66.81, QED 0.52
Compound (SMILES): COc1cnc2ncc(=O)n(CCN3CCC(c4nc5cc(Cl)c(C)cc5[nH]4)CC3)c2c1
InChIKey: QEODGMHUDFTKEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.95, ALogP 3.52, HBA 7, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: QPIAIQHJZYBDGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 3.34, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCN(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: SNLIVOYLVZGJOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 443.51, ALogP 2.28, HBA 8, HBD 1, PSA 103.07, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)CC3)nc2c1
InChIKey: VOCUQOXYDYXGRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.56, ALogP 4.21, HBA 8, HBD 1, PSA 112.72, QED 0.38
Compound (SMILES): N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2c1
InChIKey: UOIYSWHNHMSFFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 569.65, ALogP 3.46, HBA 9, HBD 2, PSA 159.99, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2cnc3ccc(=O)n(CCN4CCC(c5nc6cc(C(F)(F)F)ccc6[nH]5)CC4)c3c2)cc1
InChIKey: DOXWHYMZHOVNSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 612.63, ALogP 4.61, HBA 8, HBD 2, PSA 136.2, QED 0.27
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4c[nH]c5ccc(C#N)cc45)CC3)c2c1
InChIKey: GGGLLOKMKRUHMK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.51, ALogP 3.64, HBA 6, HBD 1, PSA 86.94, QED 0.53
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4c[nH]c5cc(C(F)(F)F)ccc45)CC3)c2c1
InChIKey: TXKFDKQHGFEJRK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.5, ALogP 4.78, HBA 5, HBD 1, PSA 63.15, QED 0.46
Compound (SMILES): O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N1
InChIKey: WKZHACDRBVVYQG-HZFUHODCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 610.67, ALogP 0.6, HBA 6, HBD 7, PSA 181.52, QED 0.17
Compound (SMILES): CC(=O)N[C@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: DIZHOMBRKQIQQB-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 463.54, ALogP 0.85, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc(C)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: KODQIOQEFNNHNQ-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.54, ALogP 0.85, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2c(C)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: SYDJKXSXPRIJON-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 0.85, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: PDIWOGGBDMHYSI-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 467.5, ALogP 0.68, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: FJGJQXKSFLOJGK-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.5, ALogP 0.68, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: CJPOSFRQJQCDBU-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.96, ALogP 1.2, HBA 4, HBD 5, PSA 146.18, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: BLFLPSIMJMOZGS-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 483.96, ALogP 1.2, HBA 4, HBD 5, PSA 146.18, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: DXGRBXFKKUZQPR-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 528.41, ALogP 1.31, HBA 4, HBD 5, PSA 146.18, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: BAUDSBYBQBRGQC-VQTJNVASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.41, ALogP 1.31, HBA 4, HBD 5, PSA 146.18, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: SHFAKZMOIMNIRI-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.51, ALogP 0.45, HBA 6, HBD 5, PSA 189.32, QED 0.19
Compound (SMILES): CC(=O)N[C@H](Cc1c(C)[nH]c2ccc(Cl)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: CZQKUGJKXSXNIZ-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 497.98, ALogP 1.51, HBA 4, HBD 5, PSA 146.18, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1c(C)[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: QGCSAWSXJZZUJR-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 542.43, ALogP 1.62, HBA 4, HBD 5, PSA 146.18, QED 0.27
Compound (SMILES): Cc1cc(=O)oc2c(/C=N/NC(=O)CSc3nc4ccccc4s3)c(O)ccc12
InChIKey: CWUYDFJEXQJSSB-ZVBGSRNCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Myc-tagged RXRalpha ligand binding domain (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA-induced receptor transactivation after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 425.49, ALogP 3.66, HBA 8, HBD 2, PSA 104.79, QED 0.22
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QIAVMTWNHWVYDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 495.5, ALogP 4.7, HBA 4, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DBVDMBHCMBBPSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of NADA-induced channel activation by FLIPR assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 513.49, ALogP 4.84, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1cccc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ULLXAOWCKYRTPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.49, ALogP 4.84, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccc1F)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CSQYZIGSGXLNFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.49, ALogP 4.84, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AQYAINZBOFTOFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 529.94, ALogP 5.35, HBA 4, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NMLISYJVQURJKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 529.94, ALogP 5.35, HBA 4, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: MMLUIEWPMOMHME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 525.52, ALogP 4.71, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(N(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YOVNQZZUYSUOCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 538.57, ALogP 4.76, HBA 5, HBD 2, PSA 91.4, QED 0.4
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AOKIGLGDJYWRRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 551.61, ALogP 6, HBA 4, HBD 2, PSA 88.16, QED 0.35
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccc(-c4cn[nH]c4)n3)c2)c2nc3ccccc3cc21
InChIKey: IMFCUDOVYBTVFV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.46, ALogP 5.37, HBA 6, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccc(-c4cncnc4)n3)c2)c2nc3ccccc3cc21
InChIKey: WDFUORJKELNGOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 430.47, ALogP 5.43, HBA 7, HBD 0, PSA 78.61, QED 0.37
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccc(N4CCOCC4)n3)c2)c2nc3ccccc3cc21
InChIKey: TZHRUVMECSOHMA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.5, ALogP 4.81, HBA 7, HBD 0, PSA 65.3, QED 0.4
Compound (SMILES): Cn1cc(-c2cccc(Oc3nccnc3-c3cncnc3)c2)c2nc3ccccc3cc21
InChIKey: UGGYNRNOEWGUNQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 266.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.47, ALogP 5.43, HBA 7, HBD 0, PSA 78.61, QED 0.37
Compound (SMILES): COc1ccc(-c2nccnc2Oc2ccc(-c3cn(C)c4cc5ccccc5nc34)cc2)cc1
InChIKey: SNLHJGCQMZLJQV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.52, ALogP 6.65, HBA 6, HBD 0, PSA 62.06, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2nc3ccccc3cc21
InChIKey: GPWJHAOLOAZQJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 429.48, ALogP 6.04, HBA 6, HBD 0, PSA 65.72, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3cncnc3)cc2)c2nc3ccccc3cc21
InChIKey: GYEWKAWNYOWFDN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.47, ALogP 5.43, HBA 7, HBD 0, PSA 78.61, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncccc21
InChIKey: SWHQBIRUZBZCMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 379.42, ALogP 4.88, HBA 6, HBD 0, PSA 65.72, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncc(Cl)cc21
InChIKey: SKJVSJPLXYJROT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 413.87, ALogP 5.54, HBA 6, HBD 0, PSA 65.72, QED 0.39