lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(Sc2cc3ncc(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)c(Sc4ccc(C(C)C)cc4)c3cc2F)cc1
InChIKey: UHVYTWNPUPUQHZ-NUTHWVABSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 587.78, ALogP 9, HBA 6, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): COc1cccc(Sc2c(F)cc3c(Sc4cccc(OC)c4)c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)cnc3c2F)c1
InChIKey: GPLSFDYCEUJUCJ-JTFJPCCOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 49670 nM (pChEMBL 4.300000190734863)
Descriptors: MW 581.66, ALogP 6.91, HBA 8, HBD 1, PSA 77.88, QED 0.23
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3cc(Sc4ccccc4)c(Sc4ccccc4)cc3c2Sc2ccccc2)O1
InChIKey: XDNBIIPMBIHBGR-BYINGSIPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 32550 nM (pChEMBL 4.489999771118164)
Descriptors: MW 593.8, ALogP 8.77, HBA 7, HBD 1, PSA 59.42, QED 0.18
Compound (SMILES): COc1cccc(Sc2cc3ncc(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)c(Sc4cccc(OC)c4)c3cc2Sc2cccc(OC)c2)c1
InChIKey: CUPGDCFLOTUZQT-XHYPSFNUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 683.87, ALogP 8.79, HBA 10, HBD 1, PSA 87.11, QED 0.14
Compound (SMILES): CC(C)c1ccc(Sc2cc3ncc(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)c(Sc4ccc(C(C)C)cc4)c3cc2Sc2ccc(C(C)C)cc2)cc1
InChIKey: HESZPUZSUXGERN-RVCFWTDHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 720.04, ALogP 12.14, HBA 7, HBD 1, PSA 59.42, QED 0.14
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3c(Sc4ccc(F)cc4)c(Sc4ccc(F)cc4)c(F)cc3c2Sc2ccc(F)cc2)O1
InChIKey: PGIQBNBYVWDSES-OLZAAMFQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 665.76, ALogP 9.32, HBA 7, HBD 1, PSA 59.42, QED 0.13
Compound (SMILES): COc1cccc(Sc2c(F)cc3c(Sc4cccc(OC)c4)c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)cnc3c2Sc2cccc(OC)c2)c1
InChIKey: YQHJBKXOYYXRIM-ICIUZPRVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 74550 nM (pChEMBL 4.130000114440918)
Descriptors: MW 701.86, ALogP 8.93, HBA 10, HBD 1, PSA 87.11, QED 0.13
Compound (SMILES): CC(C)c1ccc(Sc2cc3c(Sc4ccc(C(C)C)cc4)c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)cnc3c(Sc3ccc(C(C)C)cc3)c2Sc2ccc(C(C)C)cc2)cc1
InChIKey: KHMQQEBCBKBVEB-ILMYPJIJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 870.28, ALogP 15.41, HBA 8, HBD 1, PSA 59.42, QED 0.11
Compound (SMILES): O=C([O-])CC[C@H](NP(=O)([O-])OC[C@H](NC(=O)c1ccccc1)C(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+]
InChIKey: OASLJGYTIMQELB-QHNPOSSJSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.3, ALogP -0.11, HBA 6, HBD 6, PSA 199.56, QED 0.25
Compound (SMILES): N#Cc1n[nH]nc1-c1ccccc1
InChIKey: KXACXWLKMFKIHQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 170.17, ALogP 1.34, HBA 3, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): Cc1ccc(-c2n[nH]nc2C#N)cc1
InChIKey: SYPJOSSWJOUPDE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 184.2, ALogP 1.65, HBA 3, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): CC(C)c1ccc(-c2n[nH]nc2C#N)cc1
InChIKey: WEMPWGDVLUDOBY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 212.26, ALogP 2.47, HBA 3, HBD 1, PSA 65.36, QED 0.83
Compound (SMILES): COc1ccc(-c2n[nH]nc2C#N)cc1
InChIKey: KHRXUZBXDSNCBO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.2, ALogP 1.35, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): COc1cccc(-c2n[nH]nc2C#N)c1OC
InChIKey: NSQUWOUGEKUVKL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.23, ALogP 1.36, HBA 5, HBD 1, PSA 83.82, QED 0.86
Compound (SMILES): COc1ccc(-c2n[nH]nc2C#N)cc1OC
InChIKey: NRPHCRAZRPAUDS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.23, ALogP 1.36, HBA 5, HBD 1, PSA 83.82, QED 0.86
Compound (SMILES): COc1cc(-c2n[nH]nc2C#N)cc(OC)c1OC
InChIKey: YSERCXMDLKSYIW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.25, ALogP 1.37, HBA 6, HBD 1, PSA 93.05, QED 0.89
Compound (SMILES): N#Cc1n[nH]nc1-c1ccc(F)cc1
InChIKey: ZVDAOQQCWRBCHU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 188.16, ALogP 1.48, HBA 3, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): N#Cc1n[nH]nc1-c1ccc(Cl)cc1
InChIKey: KBDVIKMDRWVMPM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 204.62, ALogP 2, HBA 3, HBD 1, PSA 65.36, QED 0.77
Compound (SMILES): N#Cc1n[nH]nc1-c1ccc(Br)cc1
InChIKey: SKCRCHJZYFYITH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.07, ALogP 2.11, HBA 3, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): N#Cc1n[nH]nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: LHOBXXROLCTUBM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 262.27, ALogP 3.14, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): N#Cc1n[nH]nc1-c1ccc(Oc2ccccc2)c(F)c1
InChIKey: XXZNRCRDQRVMNN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 tyrosine kinase phosphorylation in human MDA-MB-453 cells by Western blot assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 280.26, ALogP 3.27, HBA 4, HBD 1, PSA 74.59, QED 0.8
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H](COP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+]
InChIKey: FYQBXQAFGNJTAD-RDKDOERDSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 432.32, ALogP 0.24, HBA 6, HBD 5, PSA 190.77, QED 0.28
Compound (SMILES): O=C([O-])CC[C@H](NP(=O)([O-])OCCNC(=O)c1ccccc1)C(=O)[O-].[K+].[K+].[K+]
InChIKey: UOMRNLLLKWMCIR-XVSRHIFFSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.29, ALogP 0.44, HBA 5, HBD 5, PSA 162.26, QED 0.27
Compound (SMILES): CN(CCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)c1ccccc1.[K+].[K+].[K+]
InChIKey: WUYVEJDWNKFVCV-JNQXMBDASA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.31, ALogP 0.78, HBA 5, HBD 4, PSA 153.47, QED 0.4
Compound (SMILES): CCCCCCN1C(C)=CC(C(=O)NN2CCCCC2)=NS1(=O)=O
InChIKey: FQYYLORCDFPRMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 356.49, ALogP 1.99, HBA 4, HBD 1, PSA 82.08, QED 0.71
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1
InChIKey: UDSHNEUEZSPXAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.5, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C(NN1CCCCC1)C1=NS(=O)(=O)N(C2CCCCC2)C(c2ccc(Br)cc2)=C1
InChIKey: PJSAKTAWEODTHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.44, ALogP 3.64, HBA 4, HBD 1, PSA 82.08, QED 0.69
Compound (SMILES): O=C([O-])CC[C@H](NP(=O)([O-])OC[C@@H](NC(=O)c1ccccc1)C(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+]
InChIKey: OASLJGYTIMQELB-OSNOYMCCSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.3, ALogP -0.11, HBA 6, HBD 6, PSA 199.56, QED 0.25
Compound (SMILES): O=C([O-])CC[C@H](NP(=O)([O-])OCC(CCc1ccccc1)C(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+]
InChIKey: ULPRPTCDKWRXJJ-TZOYMIKKSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.32, ALogP 1.34, HBA 5, HBD 5, PSA 170.46, QED 0.3
Compound (SMILES): CC1(C)CC(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1
InChIKey: SWCGWBOIEXHVNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.53, ALogP 4.31, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C1CCCC(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RGMHIFQLKSXUQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.44, ALogP 3.15, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=C1CCCC(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: QPDOXFZMEXGLGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.48, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HTUTXORRNIHWIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 435.49, ALogP 3.85, HBA 4, HBD 0, PSA 43.86, QED 0.5
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: RERVVDVRYYKMKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.53, ALogP 4.38, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QNXBNMZKKDROGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.49, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: OBKXULMELCPTCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 461.53, ALogP 4.09, HBA 4, HBD 0, PSA 43.86, QED 0.5
Compound (SMILES): Cc1cc(C2=CC(C(=O)NC3CCCCC3)=NS(=O)(=O)N2Cc2ccc(Cl)cc2Cl)ccc1Cl
InChIKey: IBLIIACINADNOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 540.9, ALogP 5.95, HBA 3, HBD 1, PSA 78.84, QED 0.51
Compound (SMILES): O=C([O-])CCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+]
InChIKey: YMUFAKSISVTWJE-OUTKXMMCSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 299.17, ALogP -0.51, HBA 5, HBD 5, PSA 170.46, QED 0.33
Compound (SMILES): CC1C(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1C
InChIKey: NQWNULMTHITOFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.47, ALogP 3.25, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CC1C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1C
InChIKey: CSFHFKZZZJQWHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A in rat hippocampal membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.51, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1
InChIKey: BORMKYPWPLJWNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.94, ALogP 4.52, HBA 3, HBD 1, PSA 78.84, QED 0.62
Compound (SMILES): O=C(NN1CCCCC1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1
InChIKey: PQHMHJIMVSLJDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 458.97, ALogP 3.4, HBA 4, HBD 1, PSA 82.08, QED 0.74
Compound (SMILES): CC12CCC(C1)C(C)(C)C2NC(=O)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1
InChIKey: CTQQWYXODWUWFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 512.08, ALogP 5.21, HBA 3, HBD 1, PSA 78.84, QED 0.6
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: FQCKMBLVYCEXJB-MNSAWQCASA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): O=C([O-])CC[C@H](NP(=O)([O-])OCCCCc1ccccc1)C(=O)[O-].[K+].[K+].[K+]
InChIKey: ZLLPVVCUKXAGPV-JEZXJMRTSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.32, ALogP 2.03, HBA 4, HBD 4, PSA 133.16, QED 0.33
Compound (SMILES): CCCCCCN1C(c2ccc(Cl)cc2)=CC(C(=O)NN2CCCCC2)=NS1(=O)=O
InChIKey: YNAFMBOYEHPUJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.01, ALogP 3.78, HBA 4, HBD 1, PSA 82.08, QED 0.61
Compound (SMILES): CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-RPQBTBOMSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): O=C([O-])CC[C@H](NP(=O)([O-])[O-])C(=O)[O-].[Li+].[Li+].[Li+].[Li+]
InChIKey: AIZZEEJXTHQIAF-QVTWQEFQSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 227.11, ALogP -1.01, HBA 3, HBD 5, PSA 144.16, QED 0.36
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GNIYZHFLRFNYMZ-KMDXXIMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: RKZORBYVFSJNHI-NKKJXINNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 595.79, ALogP 3.03, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@@]2(CCc3ccccc32)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZGCIQVPLYZBUHQ-KGPFVPCYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 595.79, ALogP 3.33, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): O=C([O-])CC[C@H](OP(=O)([O-])[O-])C(=O)[O-].[Li+].[Li+].[Li+].[Li+]
InChIKey: UPKGKHPZAULCCX-QVTWQEFQSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 228.09, ALogP -0.59, HBA 4, HBD 4, PSA 141.36, QED 0.44
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)O)C(=O)O
InChIKey: KKGSCLRYTMKKLP-VKHMYHEASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 227.11, ALogP -1.01, HBA 3, HBD 5, PSA 144.16, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@]2(CCc3ccccc32)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZGCIQVPLYZBUHQ-AEPSZFNXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 595.79, ALogP 3.33, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ITTWBEZYTYPCGB-HVGAQBFTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ITTWBEZYTYPCGB-GAOIQBMKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@H]1CN2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCCSSc2ccccn2)C(=O)NC(C)(C)C(=O)N1
InChIKey: ALYDIERJMKHYLO-NKKJXINNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 569.8, ALogP 3.71, HBA 7, HBD 3, PSA 103.43, QED 0.33
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](c2ccccc2)NC1=O
InChIKey: MAESVPGWPSVAHM-ZDXQCDESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 583.78, ALogP 3.62, HBA 7, HBD 3, PSA 120.5, QED 0.3
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: VOORCQROXYSHCG-CCDWMCETSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 611.83, ALogP 3.88, HBA 7, HBD 3, PSA 120.5, QED 0.26
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)NC1=O
InChIKey: DIIWIWBDXZTFQP-KKUQBAQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 625.86, ALogP 4.27, HBA 7, HBD 3, PSA 120.5, QED 0.24
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC1=O
InChIKey: UAUCMCUCWAXYRK-CCDWMCETSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 627.83, ALogP 3.47, HBA 8, HBD 3, PSA 129.73, QED 0.24
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O
InChIKey: HNLHPMBNXUOXHG-OKZBNKHCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 537.71, ALogP 1.24, HBA 8, HBD 4, PSA 140.73, QED 0.27
Compound (SMILES): C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: SNOZDSAKXKVXTD-OKZBNKHCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 521.71, ALogP 2.27, HBA 7, HBD 3, PSA 120.5, QED 0.35
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIKey: QKJAXHBFQSBDAR-OWOJBTEDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.05, ALogP 2.29, HBA 3, HBD 4, PSA 99.59, QED 0.65
Compound (SMILES): CC(=O)N1CCCC2=C(C[C@H]3CCC[C@H](CC4=C5CCCN(C)[C@H]5C[C@H](C)C4)N3)C[C@H](C)C[C@@H]21
InChIKey: GNBIIUGCLQZEQB-QERBKSRWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 467.74, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): NC(=S)N/N=C/c1ccc(Cl)cc1
InChIKey: FABQYDLGFZXBIK-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NCCS(=O)(=O)O
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 125.15, ALogP -1.17, HBA 3, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC(=S)N/N=C/c1ccccc1Cl
InChIKey: ZGPJVXICCFYSRT-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C/c1ccccc1F
InChIKey: AAVLMTXPFUGOSG-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OABRYNHZQBZDMG-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 364.46, ALogP 2.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)ccc1OC
InChIKey: VPBJNBUDASILSQ-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.44, ALogP 2.98, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIKey: YSQJEBUGELTUQM-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.29, ALogP 2.69, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: XMDJBMQNVMNFTN-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.26, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: FKUQSZKJDBSUAF-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.29, ALogP 2.85, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)ccc1OC
InChIKey: YZUDCCCPYDXRSM-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.26, ALogP 2.84, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)CO
InChIKey: AOXXVRDKZLRGTJ-AZIDVCJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 440.71, ALogP 7.23, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FGPGANCDNDLUST-CEGNMAFCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.49, ALogP 4.66, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DPFJWSXDCNAYDI-CEGNMAFCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C
InChIKey: YVMJVRXYBPUPKF-CZUPSRJTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.45, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: OUNYLVJXDDREJY-CEGNMAFCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.47, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C
InChIKey: RBBRZCXKLRANLJ-CZUPSRJTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 332.48, ALogP 3.63, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2
InChIKey: JCJTURPYVKBLCV-UHFFFAOYSA-N
Target: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Displacement of NBD-Toc from human recombinant alphaTTP
Measurement: Kd = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 532.57, ALogP 2.87, HBA 10, HBD 1, PSA 152.1, QED 0.26
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1CO[N+](=O)[O-])CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: LOVYDEBGBMWEEF-UHFFFAOYSA-N
Target: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Displacement of NBD-Toc from human recombinant alphaTTP
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.75, ALogP 8.46, HBA 6, HBD 0, PSA 87.9, QED 0.09
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)OCCCO[N+](=O)[O-])O2
InChIKey: PYFDZJNQEWPKNB-UHFFFAOYSA-N
Target: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Displacement of NBD-Toc from human recombinant alphaTTP
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.41, ALogP 2.76, HBA 8, HBD 0, PSA 114.2, QED 0.23
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ARSRJFRKVXALTF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)NCCO[N+](=O)[O-])O2
InChIKey: VUCDJAAXFFBRBX-UHFFFAOYSA-N
Target: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Displacement of NBD-Toc from human recombinant alphaTTP
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.4, ALogP 1.95, HBA 7, HBD 1, PSA 117, QED 0.26
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2ccccc2)C(=O)CCCC)cc1
InChIKey: DCDHFBFRPGCTTC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 598.83, ALogP 7.55, HBA 6, HBD 1, PSA 92.78, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2ccccc2)C(C)=O)cc1
InChIKey: FBOBDIHHQNBACE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.75, ALogP 6.38, HBA 6, HBD 1, PSA 92.78, QED 0.26
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2)cc1
InChIKey: ILERKHOBRVOFBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 619.81, ALogP 7.07, HBA 7, HBD 1, PSA 105.67, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2cccnc2)C(C)=O)cc1
InChIKey: MTAUIEGDCSXXNB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.74, ALogP 5.77, HBA 7, HBD 1, PSA 105.67, QED 0.28
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(C)=O)c2ccc(C)cc2)cc1
InChIKey: KJZJFEAOMOZVIM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.75, ALogP 6.69, HBA 6, HBD 1, PSA 92.78, QED 0.27
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIKey: QDVBDABJANLEDJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 618.82, ALogP 7.98, HBA 6, HBD 1, PSA 92.78, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(C)=O)cc1
InChIKey: CTCMEFFRSWHWBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 5.2, HBA 6, HBD 1, PSA 92.78, QED 0.43
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(=O)c2cccs2)cc1
InChIKey: BLVLNEMYTJXQLG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 562.78, ALogP 6.55, HBA 7, HBD 1, PSA 92.78, QED 0.25
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(=O)CCCC)cc1
InChIKey: FPSSUMFGXKYIAT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.73, ALogP 5.98, HBA 6, HBD 1, PSA 92.78, QED 0.33
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(=O)OCC)cc1
InChIKey: AQWQMRGDZSCLPM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.68, ALogP 5.42, HBA 7, HBD 1, PSA 102.01, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cc1
InChIKey: JXXNMAIVGNIWSS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 4.81, HBA 6, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1
InChIKey: PJZKPPZVKGXYOU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.71, ALogP 4.22, HBA 7, HBD 1, PSA 109.85, QED 0.45
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C=O)cc1
InChIKey: CQMJLKWORTZFPE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.63, ALogP 4.42, HBA 6, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C)cc1
InChIKey: BWROICQNMHQTFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 4.89, HBA 6, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)CC#N)cc1
InChIKey: PGDXJLQKMRYDSK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.65, ALogP 4.78, HBA 7, HBD 1, PSA 99.5, QED 0.37
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)OC)cc1
InChIKey: VLTRPKDYYMPPJZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 4.82, HBA 7, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CNC(C)=O)cc1
InChIKey: HYRREAYQOGPFJG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.63, ALogP 4.46, HBA 6, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(C)CCCC)cc1
InChIKey: XDNFECHQAXCMSD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.73, ALogP 5.63, HBA 6, HBD 1, PSA 92.78, QED 0.34
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)NCc2ccccc2)cc1
InChIKey: ICQGJNMDQKUYNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.72, ALogP 5.69, HBA 6, HBD 2, PSA 101.57, QED 0.29
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(CC)Cc2ccccc2)cc1
InChIKey: JBVOFPFLBCJDRI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.78, ALogP 6.42, HBA 6, HBD 1, PSA 92.78, QED 0.24
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: NRRQBTSCWQRROX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 632.85, ALogP 7.6, HBA 6, HBD 1, PSA 92.78, QED 0.14
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIKey: GPUWAWIUHNQGDL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 604.79, ALogP 7.74, HBA 6, HBD 1, PSA 92.78, QED 0.17
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N2CCOCC2)cc1
InChIKey: MXYFVYAIXYKGHB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 4.23, HBA 7, HBD 1, PSA 102.01, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N2CCSC2)cc1
InChIKey: TULVVAWGYAWAQW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.73, ALogP 4.9, HBA 7, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)Nc2ccc(C)cc2)cc1
InChIKey: DUNOFMOQVKNEML-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.72, ALogP 6.32, HBA 6, HBD 2, PSA 101.57, QED 0.28
Compound (SMILES): CCCCCCNC(=O)Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(=O)OCCCC)cc1
InChIKey: DNLSNUBPIKUTGS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.76, ALogP 6.07, HBA 6, HBD 2, PSA 101.57, QED 0.27
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(C)C)cc1
InChIKey: MJVHOJCMTONSPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.65, ALogP 4.46, HBA 6, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)NC)cc1
InChIKey: MZCNGMLINNESBZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.63, ALogP 4.12, HBA 6, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(N)=O)cc1
InChIKey: OZZSQRUKIFVOND-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 3.86, HBA 6, HBD 2, PSA 115.56, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cn1
InChIKey: YFRWFYMBMRFZJJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.64, ALogP 4.2, HBA 7, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)o1
InChIKey: FYAWTLHQDSWEMV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.61, ALogP 4.4, HBA 7, HBD 1, PSA 105.92, QED 0.52