lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIKey: JBMIYNKWSXTQIH-ODTYTMEJSA-M
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 650.8, ALogP 4.27, HBA 6, HBD 5, PSA 166.69, QED 0.18
Compound (SMILES): Cc1cccc(OCCCCCCN2CCN(C)CC2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: WYFKUBJWMBRINL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 523.73, ALogP 6.4, HBA 6, HBD 0, PSA 46.42, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C#Cc1ccccc1
InChIKey: BFWIGOWQBVQBSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 339.39, ALogP 2.54, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCN4CCOCC4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: YYERVMPUPRTTKH-PJCXANEISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.77, ALogP 4.44, HBA 5, HBD 0, PSA 22.19, QED 0.58
Compound (SMILES): CCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H](C(C)C)CC4)CC3)[C@@H]2C1
InChIKey: ONYGZRIZWMUUQZ-WTVRZORLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 437.72, ALogP 5.9, HBA 3, HBD 0, PSA 9.72, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(Cc4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: HNBRTZHHUJBJPW-XHMHJBHSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 471.73, ALogP 6.3, HBA 3, HBD 0, PSA 9.72, QED 0.51
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CNC[C@@H]2CN3c2ccccc2)CC1
InChIKey: BTSZJCYVNKFSMU-PIATZUFCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 381.61, ALogP 4.39, HBA 3, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: TWXXTQVPYDAIBV-AGDMDRQQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CC4CC4)C[C@@H]2CN3c2ccc(F)cc2)CC1
InChIKey: IRIUYLHUDMRBPG-WXGXSRQYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 453.69, ALogP 5.65, HBA 3, HBD 0, PSA 9.72, QED 0.57
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(c4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: LOBZSQQIHVCMDO-MEUHNNDBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 457.71, ALogP 6.31, HBA 3, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: PHEREHWNPUIWHS-QJXQVQFTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of N/OFQ binding to human Orphanin FQ receptor (Nociceptin/Orphanin)
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 425.66, ALogP 4.1, HBA 4, HBD 1, PSA 29.95, QED 0.77
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1O
InChIKey: TXGBFMUJGCQMKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 308.21, ALogP 2.03, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5ccccc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: OUZJKCQKRYTCEF-AMDXRBSFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 428.58, ALogP 5.64, HBA 3, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5cccc(Cl)c5)CC4)ccn32)n(C)c1=O
InChIKey: BOHJHVXMLMSZAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.95, ALogP 1.17, HBA 10, HBD 1, PSA 92.7, QED 0.47
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cccc5occc45)C[C@@H]3C)cccc2[nH]1
InChIKey: DUUXVHJVUBCPDT-ZCNNSNEGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 418.54, ALogP 5.23, HBA 4, HBD 2, PSA 61.63, QED 0.45
Compound (SMILES): COc1cccc2ccc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
InChIKey: GXYLYZLWZZBREO-ZTCOLXNVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 10.91 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.6, ALogP 5.65, HBA 4, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5ccoc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: HFEAGUBAIYKXAC-BWAGFHJFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 418.54, ALogP 5.23, HBA 4, HBD 2, PSA 61.63, QED 0.45
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5c(C)csc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: PXNVVRKULLMJLQ-NNWRFLSQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5scc(C)c5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: QNRJDGABFBSZCM-NNWRFLSQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cccc5ccsc45)C[C@@H]3C)cccc2[nH]1
InChIKey: UUKAZYSPDRJOMA-TYPHKJRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5ccsc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: HUYCOYHIJGTDIA-BWAGFHJFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: OHTZVVBDXMSRNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 547.85, ALogP 1.93, HBA 10, HBD 1, PSA 92.7, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: QBQLALHPBJWYAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.53, ALogP 0.52, HBA 11, HBD 1, PSA 101.93, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCNc2nc3nc4c(c(=O)n(C)c(=O)n4C)n3cc2Br)CC1
InChIKey: MRQQSBLXMAXDIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.43, ALogP 1.29, HBA 11, HBD 1, PSA 101.93, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: PXZWTBDFTVDUSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 513.4, ALogP 1.28, HBA 10, HBD 1, PSA 92.7, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIKey: TXNYNUGLNPQHPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 434.5, ALogP 0.51, HBA 10, HBD 1, PSA 92.7, QED 0.49
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GERDYTNXUBOSJO-NSHDSACASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 438.74, ALogP 4.92, HBA 4, HBD 2, PSA 67.15, QED 0.59
Compound (SMILES): C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-HJPURHCSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1C1=CC2(CCCN[C@H]2c2ccccc2)OC1
InChIKey: FCYKYUUVWQMIMP-AIBWNMTMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 457.46, ALogP 3.97, HBA 7, HBD 1, PSA 74.09, QED 0.64
Compound (SMILES): c1ccc([C@H]2COC3(CCCN[C@H]3c3ccccc3)C2)cc1
InChIKey: WJRYRJACQITXQC-LFPSWIHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 293.41, ALogP 4.05, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1[C@H]1COC2(CCCN[C@H]2c2ccccc2)C1
InChIKey: GLCIVEUJSREFOQ-DPVFXHEMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 407.43, ALogP 4.96, HBA 4, HBD 1, PSA 39.72, QED 0.78
Compound (SMILES): COC[C@@H]1CCCN1C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHVQWSMLJGXEQH-CWWFIGIMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 496.41, ALogP 4.74, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): COC[C@@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHVQWSMLJGXEQH-BFSLETRISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 496.41, ALogP 4.74, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): CNC[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3[C@@H]2O1
InChIKey: RUKTXHCGSFMYLO-SNRMKQJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 279.38, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1
InChIKey: HITOPRXUEPZWGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.06, ALogP 4.66, HBA 4, HBD 1, PSA 22.08, QED 0.64
Compound (SMILES): N=C(N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: YSIUMFNOOTZOEV-KFDULEKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 0.507 nM (pChEMBL 9.289999961853027)
Descriptors: MW 499.62, ALogP 2.6, HBA 5, HBD 6, PSA 130.62, QED 0.24
Compound (SMILES): N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: FKUYTFLABOWAOR-NZHOUOPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.59, ALogP 2.56, HBA 5, HBD 6, PSA 130.62, QED 0.25
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(c2ccc(Cl)cc2)CC1.Cl.Cl
InChIKey: VVNWKMPTWJQCTA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.97, ALogP 4.14, HBA 4, HBD 1, PSA 27.74, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCSC[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LFEKYMFTHUTRDL-VWGJYCTDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: In vivo antagonistic activity against cloned human oxytocin receptor over-expressed in a stable HEK293 cell line
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 711.93, ALogP 2.14, HBA 7, HBD 6, PSA 195.59, QED 0.24
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3nnc(CC(=O)O)n3-c3ccccc32)n1
InChIKey: AVUMTAXWDOUGCR-BVAGGSTKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 500.52, ALogP 2.18, HBA 9, HBD 3, PSA 152.35, QED 0.34
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCSC[C@@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WABJLUQQXPZJST-QHSFRADESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: In vivo antagonistic activity against cloned human oxytocin receptor over-expressed in a stable HEK293 cell line
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 742.99, ALogP 1.76, HBA 8, HBD 8, PSA 230.4, QED 0.15
Compound (SMILES): CNC(=O)c1cccc2c1C[C@H](N(CCCCN1C(=O)CC3(CCCC3)CC1=O)CC(C)C)CO2
InChIKey: JEHAVWRAHFVKIW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 483.65, ALogP 3.8, HBA 5, HBD 1, PSA 78.95, QED 0.43
Compound (SMILES): C[C@@H](N)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UIAOKSZMJZKWSO-MRVPVSSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): CNC(=O)c1cccc2c1C[C@H](NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: KSDBJCUGQKUZHP-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 427.55, ALogP 2.43, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: HHGVGUFLXPKXPZ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.43, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)NC(=O)c1cccc2c1C[C@@H](NC(C)C)CO2
InChIKey: CYHFTDWWMJQUST-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 276.38, ALogP 2.13, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DRUWRKDQVHKKLD-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.47
Compound (SMILES): NC(=O)c1cccc2c1C[C@@H](N)CO2
InChIKey: BSIXOZMGFYGXST-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 192.22, ALogP 0.05, HBA 3, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): CCCN(CC(C)(C)C)[C@@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: WHSCTXIVIOBXRM-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.46, ALogP 3.11, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(=O)OC(C)C)c2C1
InChIKey: YBKFSQZNQAYUJH-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptor by measuring its ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes+cortex
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.45, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@@H]1C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O1)OC2
InChIKey: FYTFCQRUFXWTCM-CHHDJUKQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.35, ALogP 3.08, HBA 10, HBD 1, PSA 123.61, QED 0.62
Compound (SMILES): O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)C[C@H]1/C=C/Br
InChIKey: QNJYJMLWACCWSM-LUPMCJDJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.34, ALogP 3.94, HBA 8, HBD 2, PSA 123.63, QED 0.49
Compound (SMILES): CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-]
InChIKey: BYZYTRSYQSXYLC-OVLDUAHDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Affinity for recombinant Mineralocorticoid receptor
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.48, ALogP 3.57, HBA 3, HBD 0, PSA 87.61, QED 0.43
Compound (SMILES): C[C@@H](O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-]
InChIKey: WKVYZSVMKCPHFE-RXCYGMCJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Affinity for recombinant Mineralocorticoid receptor
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.49, ALogP 3.37, HBA 3, HBD 1, PSA 90.77, QED 0.47
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: AAPPTVQRFKMVTR-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.9, ALogP 3.52, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)C(CS)Cc1ccc(-c2ccccc2)cc1
InChIKey: FTZIHGUFMWZVIM-DJHGOXGWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.62, ALogP 3.92, HBA 4, HBD 3, PSA 86.71, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@@H](S)Cc1ccccc1
InChIKey: JXCFHCFAYKJVSI-BZSNNMDCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.5, ALogP 2, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C[C@H]2CC3CCC2C3)CC1
InChIKey: LJPUZFQIXKYVEE-LEOMRAHMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1
InChIKey: VQXLUBCLKVWIJN-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.41, ALogP 3.2, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1
InChIKey: MMQIRPMTFUSCNV-QAZKEQNZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 294.39, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(=O)N1CCC2(CC1)N[C@@H](c1nc(-c3ccccc3)c[nH]1)Cc1c2[nH]c2ccccc12
InChIKey: FDZYHAWONRWZSX-JOCHJYFZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.54, ALogP 4.28, HBA 3, HBD 3, PSA 76.81, QED 0.45
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)C[C@@H]2CCCN3CCCCC23)c2ccccc21
InChIKey: HCDKOXNCGOEUPF-UCFFOFKASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): O=C1c2ccccc2-n2c(nc3cccnc32)CN1C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: GRHLUCFHEZMWMY-FXAWDEMLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.51, ALogP 3.64, HBA 5, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H](O)CO)[C@H]1C#Cc1ccccc1
InChIKey: WNHTXFKIIFAXOV-KVMWSYRPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membrane
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 461.51, ALogP 3.24, HBA 7, HBD 3, PSA 108.58, QED 0.33
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: LZZBODFOSOSLCF-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): O=C(O)CCNC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIKey: NKMJFSBVIKYRTF-ROUUACIJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.49, ALogP 1.99, HBA 5, HBD 2, PSA 99.18, QED 0.45
Compound (SMILES): C[C@@]1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: VOSJYQCPCAXSLK-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): CCCNC(=O)c1cc(C)c(OCC2CN(Cc3ccc(Cl)cc3)CCO2)cc1Cl
InChIKey: DSKHZYKMPFGIOT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.39, ALogP 4.72, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CC(C1=C(O)[C@@](CCc2ccccc2)(C(=O)NCc2ccc(C(C)(C)C)cc2)OC1=O)c1ccccc1
InChIKey: PCMRLOMMAYYDQP-LKYSYNKGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.64, ALogP 6.14, HBA 4, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CCC(C)C(CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C.CO
InChIKey: HIDRSYYHEARMRZ-INKXXIMWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 > 540 nM (pChEMBL 6.26800012588501)
Descriptors: MW 540.73, ALogP 2.36, HBA 6, HBD 5, PSA 119.56, QED 0.28
Compound (SMILES): O=C(O)CCCOc1ccc(/C(=C/CCc2ccccc2)c2ccc(O)cc2)cc1
InChIKey: GRKHQZLZCXDJEG-YCPBAFNGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human estrogen receptor alpha
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.49, ALogP 5.7, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): CC[C@](C)(c1ccccc1)[C@@H](c1ccc(O)cc1)c1ccc(OCCCC(=O)O)cc1
InChIKey: PNLOFZIZLIBECN-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human estrogen receptor alpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.53, ALogP 6.14, HBA 3, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): O=C(O)CCCOc1ccc(/C(=C/CCc2ccccc2)c2cccc(O)c2)cc1
InChIKey: BAQBRCZMXOGLEN-ROTLSHHCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human estrogen receptor alpha
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.49, ALogP 5.7, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@@H]1C(=O)N[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(C)C
InChIKey: FRYOMSQSMMVAIX-VCLLDZPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 507.68, ALogP 3.81, HBA 5, HBD 3, PSA 93.11, QED 0.55
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
InChIKey: LJPJZWBRUZUDAA-BZPPDAAYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.66, ALogP 4.03, HBA 5, HBD 4, PSA 67.76, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C
InChIKey: MPJMHWQKYUWWPT-UNHBOTDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 550.74, ALogP 3.35, HBA 6, HBD 3, PSA 96.35, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-PDJOKWROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)Nc1ccccc1
InChIKey: JVFWMCDLDRFBQK-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.67, ALogP 4.23, HBA 3, HBD 2, PSA 64.68, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XJXBTXINGWHTHD-RJCAOGMDSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.5, ALogP 0.68, HBA 5, HBD 5, PSA 141.75, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: LBZSRDGYAIZTDL-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.85, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: BGZDNABQVVRBEL-UXHICEINSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 357.88, ALogP 4.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C2CCCCC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: KVZSUMCDFGRSBQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.61, ALogP 5.67, HBA 5, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: GLFDKORLOKZWPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.58, ALogP 5.28, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(C2CCC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: MYCXJKBHFCZYIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 455.55, ALogP 4.89, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: CAGJPODZEXPAJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 441.53, ALogP 4.5, HBA 5, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COC1=O)N2
InChIKey: ICYHUFIOOVJJSS-CYBMUJFWSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.17, ALogP 1.94, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XGTMPXURQPJNOS-FHWLQOOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 532.6, ALogP 0.27, HBA 7, HBD 7, PSA 218.73, QED 0.19
Compound (SMILES): CC(=O)c1cccc(OCCCc2c[nH]cn2)c1
InChIKey: ULRXPTKNXRGTQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 244.29, ALogP 2.62, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): CCCOc1nc(N[C@@H](C)[C@H](O)c2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIKey: IEVBPGAANNEBGZ-JXFKEZNVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.49, ALogP 4.14, HBA 7, HBD 2, PSA 85.09, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C2C[C@H](O)[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-MFBPXJEXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2C[C@@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-FRZRHTAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C2C[C@@H](O)[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-FVPDABNVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-MGLUKCQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2[C@H](O)C[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: FKFWKGGBTFGKFN-FIZKIRAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C2C(O)C[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: FKFWKGGBTFGKFN-LXINESAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCOc1nc(N[C@H](C)[C@@H](O)c2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIKey: IEVBPGAANNEBGZ-OXQOHEQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 4.14, HBA 7, HBD 2, PSA 85.09, QED 0.46
Compound (SMILES): COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FNAOGECRNHWQIQ-OMYXNUHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCOC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: BBQBTBVMEIXHOV-INAZGPRKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CC(C)OC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ZWDUVGVCDMVALX-NULCOVKLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCc1ccccc1)C2
InChIKey: WAWPMGWFAVQLBK-XMHBYIEMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CC(C)COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: KNECBCGCWFRQIK-XZZNXKJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 443.53, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)Oc1ccccc1)C2
InChIKey: ZIDNAYRQMWUUJP-YAXNMNFJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 463.52, ALogP 5.53, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2
InChIKey: DRIBXSJXKXOFEM-WKTGJHSFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COS(=O)(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FSOQDEAYUAFDSD-MAHYXTOZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.51, ALogP 3.65, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(Oc1ccccc1)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2
InChIKey: LACZVLCDJOLAFU-LWXYIGGYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 449.5, ALogP 5.19, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cc[nH]n3)=CC[C@@H]12
InChIKey: NRHKVTYEWPUDKS-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Wistar rat testicular C17,20-lyase assessed as androst-4-ene-3,17-dione formation using [3H]17-hydroxyprogesterone as substrate in presence of NADPH
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1c[nH]cn1
InChIKey: BBUJYEQSYYZBDG-SPHVDITISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 340.51, ALogP 4.82, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC1O[C@]12c1c[nH]cn1
InChIKey: IACSZJJBLWVDHX-XVMJZOIJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 354.49, ALogP 3.94, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): COc1ccc(C2(C(=O)O)CCCCC2)cc1[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SANMMVNFDQCBRW-XYQSWSQNSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.44, ALogP 1.52, HBA 6, HBD 4, PSA 116.45, QED 0.63
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccno3)=CC[C@@H]12
InChIKey: BEWBCNZJNFKJKJ-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 339.48, ALogP 4.99, HBA 3, HBD 1, PSA 46.26, QED 0.73
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ncc[nH]3)=CC[C@@H]12
InChIKey: SSLMEQBZDUXKMH-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5=CNC(C(C)=O)N5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: IOHCFHGYJIIWEM-GBQRMRABSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.6, ALogP 4.45, HBA 5, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3c[nH]cn3)=CC[C@@H]12
InChIKey: YFXHASVNZFBIDX-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73