lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C2Cc3nccn3C2)cc1
InChIKey: SQVDOAJVRQASHO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 184.24, ALogP 2.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): c1ccc(C2CCc3nccn3C2)cc1
InChIKey: BZMHRUWVNNKWDQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Clc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: QJISVABLQCOWQF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Clc1cccc(C2CCc3nc[nH]c3C2)c1
InChIKey: SNFFBYPCULSUGT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Clc1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: UPEUOWBPLHAKGL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): COc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: QQOAUSLLNSKQPA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1cccc(C2CCc3nc[nH]c3C2)c1
InChIKey: PKWGMVNCXHYOBP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: BUWHNKZFUTUGJW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 expressed in HEK cells at -60 mV holding potential by patch clamp recording technique
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 250.3, ALogP 3.75, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cccc(Cl)c3)cc2c2n[nH]c(=O)n12
InChIKey: JKWQGCBWERHCKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.36, ALogP 5.9, HBA 5, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(C#N)cc3)cc2c2n[nH]c(=O)n12
InChIKey: CBYRNSDJEFSYLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.92, ALogP 5.12, HBA 6, HBD 1, PSA 99.73, QED 0.4
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccc(C#N)cc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIKey: CSEQBOCMDXHKIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 489.37, ALogP 5.78, HBA 6, HBD 1, PSA 99.73, QED 0.34
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3C#N)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIKey: XXQJZERJMPSQHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.92, ALogP 5.12, HBA 6, HBD 1, PSA 99.73, QED 0.4
Compound (SMILES): CN(c1ccccc1)[C@@H](c1cccc(F)c1)[C@H](O)CN
InChIKey: JZFGPXKITYCBJZ-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 274.34, ALogP 2.32, HBA 3, HBD 2, PSA 49.49, QED 0.88
Compound (SMILES): COc1ccc([C@@H]([C@H](O)CN)N(C)c2ccccc2)cc1
InChIKey: IZYQNPOIOLPIRC-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 286.38, ALogP 2.19, HBA 4, HBD 2, PSA 58.72, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@@H](c1ccccc1)N(C)c1ccccc1
InChIKey: KWAYIPPRBHZSBU-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 270.38, ALogP 2.44, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): CNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MLMRRWYWIYDQCC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.45, ALogP 6.39, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: AXCDKMXPAYZRJH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 493.48, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CC(C)NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: WSYZPVUHMNOUKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 507.51, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)NCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: QKIXHMCRPGXZIK-GRKNLSHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 569.7, ALogP 4.34, HBA 6, HBD 2, PSA 89.13, QED 0.32
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(=O)Cc4ccc(Cl)cc4)C[C@@H](C2)N3)cc1
InChIKey: RWPWTDYOGAJQQG-PZSMLTKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 728.72, ALogP 7.22, HBA 6, HBD 1, PSA 80.34, QED 0.14
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H](C2)N3)cc1
InChIKey: GYAFYHGUVYTAJG-PZSMLTKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 730.33, ALogP 6.32, HBA 7, HBD 1, PSA 97.41, QED 0.14
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(=O)Cc4cccs4)C[C@@H](C2)N3)cc1
InChIKey: BHRDCMDLPOMRDO-QTQRRKOQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 700.3, ALogP 6.62, HBA 7, HBD 1, PSA 80.34, QED 0.15
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: DLWJJWDDLZYACA-AKGWNBJDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 618.17, ALogP 5.34, HBA 6, HBD 1, PSA 80.34, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C)C[C@@H](C2)N3)cc1
InChIKey: MSCHGOQQFZZRLE-DLFZDVPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 590.16, ALogP 5.42, HBA 6, HBD 1, PSA 63.27, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CNC[C@@H](C2)N3)cc1
InChIKey: WIGCDOZNNROXAX-PDDLMNHVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576.14, ALogP 5.08, HBA 6, HBD 2, PSA 72.06, QED 0.29
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)NCc3ccccc3Cl)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: YMOHKWJTFCXWAK-DLFZDVPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 604.15, ALogP 5, HBA 6, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: YCHCQQAZGGXUFD-QLWXXVCSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 583.73, ALogP 4.69, HBA 6, HBD 1, PSA 80.34, QED 0.31
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)CCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: RILASFCKKNXOEA-LXANVCGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 597.76, ALogP 4.73, HBA 6, HBD 1, PSA 80.34, QED 0.29
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)CCCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: AQXPIUJPCSCATB-QIKUIUABSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 611.78, ALogP 5.12, HBA 6, HBD 1, PSA 80.34, QED 0.26
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: ZSRPGLIIGIWYRJ-ANHUGMMASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 644.21, ALogP 5.87, HBA 6, HBD 1, PSA 80.34, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: BKKPSZFMFYYZLZ-KAODMTDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 644.21, ALogP 5.87, HBA 6, HBD 1, PSA 80.34, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccc(Cl)cc3)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: MYAYZDYFUQVQJV-KAODMTDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 644.21, ALogP 5.87, HBA 6, HBD 1, PSA 80.34, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(C)c3C)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: OOKWAKNAKCWKGD-BNHMMOKISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 637.82, ALogP 5.84, HBA 6, HBD 1, PSA 80.34, QED 0.24
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: AXCYHHQCCRMLSZ-LHXZUMEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 678.66, ALogP 6.53, HBA 6, HBD 1, PSA 80.34, QED 0.21
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(OC)c3C)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: IPORYFWZTGTXGH-CYEXUTLASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 653.82, ALogP 5.54, HBA 7, HBD 1, PSA 89.57, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(C)c3OC)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: VQYLCVNQBKRMMH-KAODMTDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 654.81, ALogP 4.93, HBA 8, HBD 1, PSA 102.46, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccccc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: WAMZPADKKRSGLD-WXGMZPBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.61, ALogP 6.54, HBA 4, HBD 1, PSA 61.88, QED 0.26
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccccc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: PFZAERRMLXHUIP-MXBOTTGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 653.05, ALogP 7.2, HBA 4, HBD 1, PSA 61.88, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cccc(Cl)c4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: OFJBQMHKYNWMTQ-WXGMZPBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 653.05, ALogP 7.2, HBA 4, HBD 1, PSA 61.88, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccc(Cl)cc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: YUJFYANTHSRLTJ-WXGMZPBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 653.05, ALogP 7.2, HBA 4, HBD 1, PSA 61.88, QED 0.24
Compound (SMILES): COc1ccccc1OCCCc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: YCWGQZAZVGUKDL-DLFZDVPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 648.63, ALogP 6.55, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: KJHSVFMUVAEJEB-MXBOTTGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 715.49, ALogP 7.44, HBA 4, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: WHPOWHLJYXCXKJ-HVIPQOSHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 701.52, ALogP 8.16, HBA 4, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(Cl)cc(F)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: ZSHVADVPUORESR-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 705.49, ALogP 7.99, HBA 4, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: WMFNFSJADWVQPN-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 672.58, ALogP 6.96, HBA 4, HBD 1, PSA 61.88, QED 0.19
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(Cl)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: IDGOEPUFYGIVCK-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 689.03, ALogP 7.47, HBA 4, HBD 1, PSA 61.88, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: RYSYSMTZIBDICU-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 689.03, ALogP 7.47, HBA 4, HBD 1, PSA 61.88, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccccc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: BLWPBSFUNSFUOR-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 620.58, ALogP 5.99, HBA 5, HBD 1, PSA 71.11, QED 0.28
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccccc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: SIKYHAPPOORUGU-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 655.02, ALogP 6.64, HBA 5, HBD 1, PSA 71.11, QED 0.25
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cccc(Cl)c4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: BXAKUXREXCPLKX-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 655.02, ALogP 6.64, HBA 5, HBD 1, PSA 71.11, QED 0.25
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccc(Cl)cc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: XQBZZIGBQVDWRD-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 655.02, ALogP 6.64, HBA 5, HBD 1, PSA 71.11, QED 0.25
Compound (SMILES): COc1ccccc1OCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: NUSQKZNDRMDGCK-FYBSXPHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 650.6, ALogP 6, HBA 6, HBD 1, PSA 80.34, QED 0.26
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: CSKPWQGLDMUAIU-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 717.46, ALogP 6.89, HBA 5, HBD 1, PSA 71.11, QED 0.23
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: GWAFVGFJPSSQBN-WBBHLRKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 703.49, ALogP 7.6, HBA 5, HBD 1, PSA 71.11, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(F)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: BKKWUNAUNLEBPL-WVXBCFDCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 707.46, ALogP 7.43, HBA 5, HBD 1, PSA 71.11, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: IDXLHUPKARTEIR-KPURRNSFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 674.55, ALogP 6.41, HBA 5, HBD 1, PSA 71.11, QED 0.2
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(Cl)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: MXDWTZSNRKENIG-KPURRNSFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 691, ALogP 6.92, HBA 5, HBD 1, PSA 71.11, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: YRCLMQJQELEYIJ-KPURRNSFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 691, ALogP 6.92, HBA 5, HBD 1, PSA 71.11, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)c(C)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: XGORADXWFLMHCT-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 717.52, ALogP 7.91, HBA 5, HBD 1, PSA 71.11, QED 0.22
Compound (SMILES): NC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(Cl)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIKey: PNFMKRFBBKGWQG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 768.58, ALogP 6.94, HBA 5, HBD 2, PSA 104.97, QED 0.17
Compound (SMILES): NC(=O)CCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIKey: PWWVNKKSEQHDFS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 695.18, ALogP 5.55, HBA 5, HBD 2, PSA 104.97, QED 0.18
Compound (SMILES): O=C(CO)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIKey: RPCKRDIEHAAFNR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 654.13, ALogP 5.28, HBA 5, HBD 2, PSA 82.11, QED 0.22
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIKey: OFUSFLWUWUMATA-AJTFRIOCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 627.64, ALogP 6.11, HBA 7, HBD 2, PSA 75.72, QED 0.26
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CN(C)Cc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
InChIKey: CREVUVNBDPPGJU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 621.17, ALogP 5.85, HBA 5, HBD 2, PSA 56.84, QED 0.28
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCN(C)Cc4c(Cl)ccc(Cl)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
InChIKey: PHOFYLNFVYKSAW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 668.11, ALogP 6.92, HBA 5, HBD 2, PSA 56.84, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(C)c3C)C3CC3)[C@@H](C1)N2
InChIKey: BSAHCNUPPUAXIC-XQJOSWFISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 662.66, ALogP 6.91, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-SKCUWOTOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-DWACAAAGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease using Lys-Ala-Arg-Val-Nle-Nph-Glu-Ala-Nle-NH2 as substrate by spectrophotometric analysis
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: FLMNFZLPIOZTQJ-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 3.71, HBA 6, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): CCCN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZVKJNELSVJBCTP-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.68, ALogP 4.49, HBA 6, HBD 2, PSA 79.62, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(O)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: IYEGWFIGJOHWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 546.59, ALogP 3.23, HBA 10, HBD 3, PSA 170.16, QED 0.21
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: XWOCEZSKLHXLBX-XAHDOWKMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 650.7, ALogP 5.64, HBA 12, HBD 3, PSA 194.88, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4c(O)ccc5ccccc45)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: CTYQPJBQJGGPJM-YMZYAJTMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CO2-hydratase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 700.76, ALogP 6.8, HBA 12, HBD 3, PSA 194.88, QED 0.08
Compound (SMILES): CC(=O)Cn1c(C)cc2c(-n3nc(C(=O)Nc4nnc(S(N)(=O)=O)s4)c(C(=O)c4ccccc4)c3-c3ccccc3)cccc21
InChIKey: TWDZVSFDJAHALH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CO2-hydratase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 639.72, ALogP 4.37, HBA 11, HBD 2, PSA 171.93, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase catalytic domain pre-incubated for 60 mins before Boc QAR-AMC substrate addition
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1513.81
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: NXSFKUCSWRJBEE-SZPZYZBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.97, ALogP 3.87, HBA 5, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(CC)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: IVXREHUZWIXJIB-YHBQERECSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by [S35]GTPgammaS binding
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433, ALogP 4.26, HBA 5, HBD 2, PSA 72.46, QED 0.69
Compound (SMILES): COc1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: XHDKEXKFBSPYHK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COCc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: PAMROTRMNXQKOE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 242.32, ALogP 2.83, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): Clc1ccccc1C1Cc2nccn2C1
InChIKey: SPZWSHWMHHYVPO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 218.69, ALogP 2.88, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Clc1ccc(C2Cc3nccn3C2)cc1
InChIKey: NMYFTUWMFYFIEY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.69, ALogP 2.88, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): COc1cccc(C2Cc3nccn3C2)c1
InChIKey: OZJCKBRXCUUNCT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.27, ALogP 2.23, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): COc1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIKey: YSEHVCQFPADPSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.94, ALogP 5.26, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(C(F)(F)F)cc3)cc2c2n[nH]c(=O)n12
InChIKey: BJZUFWMYCASYFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 497.91, ALogP 6.27, HBA 5, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIKey: ZLAWAWAQNKQDIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 471.95, ALogP 5.45, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIKey: QZKKHODOPRTBNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 472.98, ALogP 5.32, HBA 6, HBD 1, PSA 79.18, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: OLLOCGKHFIQEMT-SFNAGVRGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.15, ALogP 4.14, HBA 8, HBD 2, PSA 90.7, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: OLLOCGKHFIQEMT-GJPOJPNFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 590.15, ALogP 4.14, HBA 8, HBD 2, PSA 90.7, QED 0.32
Compound (SMILES): O=C(NCCN1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: NILBOLZUFRHFHT-FVRFUWMBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): O=C(NCCN1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: NILBOLZUFRHFHT-FKUMXQRRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): O=C(NCCCN1CCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: FRVRETVPMVMMPI-FVRFUWMBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.25
Compound (SMILES): O=C(NCCCN1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: FRVRETVPMVMMPI-FKUMXQRRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.25
Compound (SMILES): COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: TUWXDFQYVJARAO-JZEPBHRJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 577.11, ALogP 4.22, HBA 8, HBD 2, PSA 96.69, QED 0.3
Compound (SMILES): COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: TUWXDFQYVJARAO-RESCMLIYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 577.11, ALogP 4.22, HBA 8, HBD 2, PSA 96.69, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: HIGRFICTTRTBSR-CXNNCOGXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 504.68, ALogP 2.78, HBA 6, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: FOLIXAZTZVFYSM-JUIYCPNDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 461.61, ALogP 2.68, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CCN(Cc2ccccc2)C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: HIGRFICTTRTBSR-JYXIKEANSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.68, ALogP 2.78, HBA 6, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: ARTMKCBBWGSNKB-KTTBDGARSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 527.67, ALogP 4.5, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: HMQKUUULPUCLGV-FCLIQBFMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.53, ALogP 4.8, HBA 5, HBD 1, PSA 65.78, QED 0.47
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: VKAOPIQOKYJYFL-QXRIIVFPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 570.49, ALogP 4.86, HBA 5, HBD 1, PSA 65.78, QED 0.48
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Oc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UQBOWGUWBXERMG-CXEQJURGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 589.74, ALogP 5.29, HBA 6, HBD 1, PSA 75.01, QED 0.3
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Oc2ccccc2)cc1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: URAINBKGINHDBE-VHKMVJEQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-2 by chemiluminescent nitrogen detection method
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 593.7, ALogP 5.35, HBA 6, HBD 1, PSA 75.01, QED 0.31
Compound (SMILES): COC(=O)NC1(c2ccc(F)cn2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VENQODNWCYDESL-RTBURBONSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.43, ALogP 6.5, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): COCCNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: RYSIREMKKVFZGH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.5, ALogP 6.41, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CC(O)CNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: RKTACIMPZTWTHT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 523.5, ALogP 6.14, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): CN1CCN(CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)c2)CC1
InChIKey: MMVHNEPFDQHBTM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): O=C(Cc1nccn1Cc1ccccc1)N1CCCc2cc(CCNC[C@H](O)COc3ccccc3)ccc21
InChIKey: YMGPFSYBGCDOLQ-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.67, ALogP 4.03, HBA 6, HBD 2, PSA 79.62, QED 0.27