lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain FTase assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS after 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain GGTase1 assessed as decrease in transfer of [3H]H]geranylgeranyl from [3H]geranylgeranyl PPi to H-Ras-CVLL after 30 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Non-specific binding in presence of 300 uM nicotine at nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex membranes
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes from ref 15
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat membrane alpha4beta2 nAChR by [3H]cytisine binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes from ref 16
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of acetylcholine-induced inward current at holding potential of -70 mV by patch clamp technique
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyltransferase (GGT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in H-Ras transformed NIH3T3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FLIPR membrane potential blue (FMP) assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at (alpha4beta2)2alpha4 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at (alpha4beta2)2beta2 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2)c1
InChIKey: OCFVPXSVUGEHLH-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.55, ALogP 2.43, HBA 4, HBD 3, PSA 119.59, QED 0.38
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
InChIKey: IBWGEULGEOTIMC-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.56, ALogP 2.79, HBA 4, HBD 3, PSA 102.52, QED 0.38
Compound (SMILES): COc1ccccc1Cc1ccc(OCCN2CCCC2)cc1
InChIKey: AUSWACKAQTUGTD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1cccc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: FHJKVGCALQWHEQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)O
InChIKey: CBPQNXTYHJJPGI-UZEWJKLQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 905.02, ALogP -3.1, HBA 12, HBD 12, PSA 376.51, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)O
InChIKey: GKLUNQUUOZUBRI-AEXQHHOOSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 871, ALogP -3.3, HBA 12, HBD 12, PSA 376.51, QED 0.04
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)O)(c2ccccc2)CC1=O
InChIKey: QGEJQIVGLDSEAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 440.56, ALogP 6.16, HBA 5, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)N2CCNCC2)(c2ccccc2)CC1=O
InChIKey: WUOHYJRFUUNIBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 508.68, ALogP 5.51, HBA 6, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: ARNQZWHSIMTQHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 428.58, ALogP 4.55, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C1CCCCC1
InChIKey: KQLYOMSEMLNUHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.67, ALogP 5.31, HBA 3, HBD 2, PSA 34.3, QED 0.6
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: BSUQKQDWYSOUBT-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.43, ALogP 1.86, HBA 4, HBD 2, PSA 110.5, QED 0.75
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: KMFZGJUMIHYKAH-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.48, ALogP 3.14, HBA 3, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-KCHLEUMXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): O=C1c2ccccc2[C@@]23CC=CCC12c1ccccc1C3=O
InChIKey: NLDWZYHDLKKMTL-FIWHBWSRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibitory activity against HIV-1 Reverse Transcriptase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 286.33, ALogP 3.61, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: UIIAELWWMHGQNR-RYUDHWBXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.58, ALogP -2.34, HBA 8, HBD 8, PSA 232.27, QED 0.06
Compound (SMILES): COc1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: BVNPTKVSXBXYCM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: TXMCYZADMCXIPF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.4, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)Nc2ccccc2)(c2ccccc2)CC1=O
InChIKey: RVWFZTPTDHNANC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 515.68, ALogP 7.71, HBA 5, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): CCCCCC1(c2ccccc2)CC(=O)C(Sc2ccccc2C(C)C)=C(O)O1
InChIKey: KRZNFWJIBYLXLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.58, ALogP 7.09, HBA 4, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): CCCCCCCC(=O)NS(=O)(=O)Nc1ccccc1-c1ccc(Cn2c(C(=O)OC)cnc2CCCC)cc1
InChIKey: ROVKSMWYBKQEHD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 568.74, ALogP 5.86, HBA 7, HBD 2, PSA 119.39, QED 0.16
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: CUKWLCNLRLXBHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.62, ALogP 3.91, HBA 7, HBD 2, PSA 119.39, QED 0.38
Compound (SMILES): CCN1c2ncc(CSc3ccncc3C)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: YVVGGNNZPPNCKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.95, ALogP 5.16, HBA 6, HBD 1, PSA 71.01, QED 0.46
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: HQUQVRWDKQHIOE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.44, ALogP 2.44, HBA 8, HBD 1, PSA 97.31, QED 0.47
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)cn2)cc1
InChIKey: MYZKLRRFDVHSJU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
InChIKey: XDQXFQABFIWNIW-DJNXLDHESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2)c1
InChIKey: PPKCSWKQBJHULC-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.57, ALogP 3.92, HBA 3, HBD 3, PSA 99.28, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(C(=N)N)c2)c2ccccc2)cc1
InChIKey: AUHOANGQVJBRSL-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.48, ALogP 2.77, HBA 4, HBD 4, PSA 117.3, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(C(=N)N)c2)c2ccccc2)cc1
InChIKey: CHNZHMOJVWRFKO-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.48, ALogP 3.07, HBA 3, HBD 4, PSA 108.07, QED 0.36
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIKey: YZMDGUHXAPIFCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 405.53, ALogP 4.81, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ODCJVXLDEVNVEY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.62, ALogP 4.73, HBA 6, HBD 3, PSA 130.39, QED 0.26
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCCC3)c1Cl)C2=O
InChIKey: HNEMJKVIPGXKPZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 571.48, ALogP 4.56, HBA 8, HBD 0, PSA 102.45, QED 0.4
Compound (SMILES): Cc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: ADTSNUGPRRSFRY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 295.43, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1cc(OCCN2CCCC2)ccc1Cc1ccccc1
InChIKey: LLNFFVBRLDSEGK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 295.43, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): c1ccc(SCc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IVKOPRQSHYRLAV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.47, ALogP 4.45, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: GOKXASBQBXHYEK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.46, ALogP 3.14, HBA 4, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): [O-][S+](Cc1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: ILENEQKGKQMPCL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 329.47, ALogP 3.47, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCC(CN)CC2)c1
InChIKey: MQUBTFOGHAXXQG-OBFZPWGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 435.57, ALogP 2.19, HBA 4, HBD 5, PSA 134.09, QED 0.3
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: VRZKEEUKXJSGLE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.38, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): FC(F)(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: VKCDOYSPXISWTN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.38, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1cc(SCc2cnc3c(c2)C(=O)Nc2c(C)cc(Cl)nc2N3C2CC2)cc(C)n1
InChIKey: SNKPYTPMXOONSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.98, ALogP 5.61, HBA 6, HBD 1, PSA 71.01, QED 0.41
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: RGDXKPQBVYZPLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 423.52, ALogP 4.95, HBA 6, HBD 1, PSA 71.01, QED 0.47
Compound (SMILES): CCN1c2ncc(CSc3ccncc3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: JNNYBFVTFNQISB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.92, ALogP 4.85, HBA 6, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
InChIKey: FHCUFTBEPZKVMR-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.37, ALogP 3.55, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1O
InChIKey: GMVLGJDMPCRIJK-CGZBRXJRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.44, ALogP 1.59, HBA 5, HBD 3, PSA 96.89, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OZSAGZLRQMVNHG-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to GPllb/IIIa receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.49, ALogP 2.43, HBA 5, HBD 3, PSA 121.8, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: ARQPPRTZGNVLGA-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 446.53, ALogP 1.15, HBA 5, HBD 5, PSA 162.44, QED 0.2
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Cc1ccccc1
InChIKey: OSURUOQOOXQTHD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 299.39, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): OC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: QISANSXOEYOYNO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 297.4, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): N=C(N)c1ccc(CC(=O)NCCC[C@@H](CC(=O)O)NC(=O)CCC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
InChIKey: XQUJDYKAECREGU-QXWDULSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 496.65, ALogP 3.37, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: XYIBYEZXQWCSGR-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.55, ALogP 2.01, HBA 5, HBD 5, PSA 154.6, QED 0.16
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: WZFQKLWZKQSHJX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 496.59, ALogP 3.82, HBA 6, HBD 3, PSA 130.39, QED 0.37
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: GJENEUCZAMNZOQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 509.63, ALogP 4.11, HBA 7, HBD 1, PSA 107.36, QED 0.41
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SJJZGWROJCFGHE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 517.61, ALogP 4.76, HBA 6, HBD 2, PSA 118.36, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1c[nH]c2ccccc12
InChIKey: XSQBIXXTFRQBGB-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in pancreatic acinar cell
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-IBGZPJMESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in pancreatic acinar cell
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CC(C)=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: HOMGCJQPMMXIQO-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 320.27, ALogP 4.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1O
InChIKey: SEGBQNJGOCXIGC-FHERZECASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 1.2, HBA 5, HBD 3, PSA 96.89, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)C2CCCCC2)c1
InChIKey: TVYFDCVFWFDOMI-MYKUNDNFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.59, ALogP 2.53, HBA 4, HBD 5, PSA 134.09, QED 0.32
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=O)Cc1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: GXXMLWSLPOFULG-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.48, ALogP 1.27, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): CCN1c2ncc(CSc3nc(C)cc(C)n3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: PKICVKLKMOBLLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.96, ALogP 4.86, HBA 7, HBD 1, PSA 83.9, QED 0.35
Compound (SMILES): CCN1c2ncc(CSc3cncnc3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: UWBOVNUZRAIRLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.91, ALogP 4.24, HBA 7, HBD 1, PSA 83.9, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-HYNYKCRDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: KFOOLNBRSKFIGV-BANTUNORSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to Orexin receptor type 1 was determined using laser scanning cytometry
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2018.36
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)C2=O
InChIKey: DKGGYBQSOCROOV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 622.55, ALogP 3.27, HBA 9, HBD 0, PSA 130.6, QED 0.37
Compound (SMILES): c1ccc(-c2nnc(NCCN3CCCCC3)s2)cc1
InChIKey: QEITVZIADMMFHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 288.42, ALogP 3.1, HBA 5, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): Brc1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIKey: HSTCPLNDACKSGT-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 306.25, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: OEHRTTDNZXEQFL-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 230.31, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.79