lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: BLSGQTZPQMDWPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 499.62, ALogP 5.5, HBA 6, HBD 2, PSA 80.65, QED 0.33
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: CUGDOWNTXKLQMD-BQYQJAHWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(Cl)c2C1O3
InChIKey: QVRAVHDSUQELII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.87, ALogP 4.76, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Cl)ccc2C1O3
InChIKey: BRKQBHOIDPLFHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.87, ALogP 4.76, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CC1(C)C2CCC1(CCS(=O)(=O)NC(Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
InChIKey: JNPJLUMJGJWVKP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PUYDWHDEVFRQHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 462.59, ALogP 5.93, HBA 5, HBD 1, PSA 63.79, QED 0.33
Compound (SMILES): CCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: WMIQSPDXASFBFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.56, ALogP 5.54, HBA 5, HBD 1, PSA 63.79, QED 0.38
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3ncccc23)C1
InChIKey: QFIPWGPAGDXIEC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 370.46, ALogP 4.28, HBA 4, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3ncccc23)C1
InChIKey: GVMKETMAPRBFNP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 369.47, ALogP 4.88, HBA 3, HBD 1, PSA 41.15, QED 0.54
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3[nH]ccc23)C1
InChIKey: FYTVHEDPTPLICQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 357.46, ALogP 4.82, HBA 2, HBD 2, PSA 44.05, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1O
InChIKey: JUMSUVHHUVPSOY-RMKNXTFCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: GUNGQVJAKLIYDG-JXMROGBWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: HUGRVWVHJHWAPQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] aII binding to rat midbrain membrane preparation Angiotensin II receptor, type 2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 548.71, ALogP 6.1, HBA 7, HBD 1, PSA 103.18, QED 0.24
Compound (SMILES): COC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XITXJWXDVLVJHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 523.62, ALogP 1.92, HBA 6, HBD 3, PSA 145.89, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1ccccc1[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KHSMWSDWTINZRY-UTKZUKDTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: ZQIWXGRLHMBHIH-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): COc1ccccc1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NYSJCZLVRXRHGX-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 357.45, ALogP 3.74, HBA 5, HBD 1, PSA 60.69, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2F)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FZPCAVZWUCPNEC-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.4, ALogP 4.01, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUHDZKBXWWFQLS-ORYMTKCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 724.83, ALogP -0.1, HBA 7, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGCBZBMPOFJXID-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 701.79, ALogP -0.67, HBA 8, HBD 11, PSA 286.09, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGCBZBMPOFJXID-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 701.79, ALogP -0.88, HBA 8, HBD 10, PSA 288.59, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KFJXIWLXGNVXSU-XJYHXZFBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KFJXIWLXGNVXSU-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OBADRSUMIBIHEX-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity of compound towards mouse Melanocortin-3 receptor (mMC3R)
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 811.69, ALogP 0.23, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CCOc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1N
InChIKey: CXZHWVFSYBUOFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for 5-hydroxytryptamine 2C receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 546.66, ALogP 4.56, HBA 8, HBD 2, PSA 93.53, QED 0.28
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: GEBJXSAEKUYKLO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] aII binding to rat midbrain membrane preparation Angiotensin II receptor, type 2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.66, ALogP 5.54, HBA 7, HBD 1, PSA 103.18, QED 0.29
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: ZKSOOQROPCOLRQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] aII binding to rat midbrain membrane preparation Angiotensin II receptor, type 2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 534.68, ALogP 5.85, HBA 7, HBD 1, PSA 103.18, QED 0.27
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZWYHPZWOHTYYQY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 537.64, ALogP 2.31, HBA 6, HBD 3, PSA 145.89, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: OQCZSKDYAKSTBO-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.69, ALogP 4.11, HBA 6, HBD 5, PSA 132.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: ORGILUVOCUNYPF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 655.8, ALogP 3.7, HBA 6, HBD 3, PSA 153.73, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(Cc3cccc(C(=N)N)c3)NS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: PRAXHJCSNHARKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 619.77, ALogP 2.85, HBA 6, HBD 3, PSA 153.73, QED 0.19
Compound (SMILES): CCCC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: MYPAVDHBHPXWIV-JDEYZFBPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 291.87, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCC[C@@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: ZWPCJQABQGIZIQ-VUROTCPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CCC1[C@@H](/C=C\Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-DEVOJSEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CCC1[C@@H](/C=C/c1ccccc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: VQILFFVIWGYQHG-YCAVBZQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 337.89, ALogP 5.62, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccccc3)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NSUYYCLWHSMXLG-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 375.47, ALogP 4.59, HBA 4, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: QNKLRMPQOSICFR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.36, ALogP 3.06, HBA 4, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): CN1C2CCC1[C@@H](CCc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: KCICRXGLELYHLS-UTZODRGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 339.91, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCCCC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZBAOLJRIUUUODD-FUFFSDJGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.92, ALogP 5.88, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: GHRJLZLPJSUIDV-KECWCRPSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 NL4-3 wild type protease expressed in Escherichia coli preincubated for 20 mins by FRET analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 594.8, ALogP 4.13, HBA 5, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: URPKPLOGQTWZLC-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 567.76, ALogP 5.23, HBA 6, HBD 5, PSA 132.45, QED 0.14
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: JXGIWIPAGBAQOZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 605.74, ALogP 2.55, HBA 6, HBD 3, PSA 153.73, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RBHKBLFNBDRIPC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 585.75, ALogP 2.29, HBA 6, HBD 3, PSA 153.73, QED 0.23
Compound (SMILES): CCOC(=O)c1c(CC)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: LSMMQGJPNNFZFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.51, ALogP 4.38, HBA 6, HBD 0, PSA 52.93, QED 0.59
Compound (SMILES): CCOC(=O)c1c(CC)n(Cc2ccccc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: GCMYOOAJYOMGJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.61, ALogP 5.89, HBA 6, HBD 0, PSA 52.93, QED 0.31
Compound (SMILES): COc1cc2ncc(N[C@H]3CC[C@H](O)CC3)nc2cc1OC
InChIKey: CYVRFHRDWQAJGA-XYPYZODXSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Insulin receptor
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 303.36, ALogP 2.36, HBA 6, HBD 2, PSA 76.5, QED 0.9
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: GMFZCHLJVCOHAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: MJKGHXXXMDVBEW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccccc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: GRYRYCIEQRBDRS-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 299.37, ALogP 2.92, HBA 4, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: GAOIKELCZZPSSG-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.57, ALogP 2.5, HBA 6, HBD 5, PSA 132.45, QED 0.29
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: XGJADJYYZHOOAY-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 558.7, ALogP 4.71, HBA 6, HBD 4, PSA 120.42, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: GPWFFJYJAIOOMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.67, ALogP 4.96, HBA 7, HBD 3, PSA 100.88, QED 0.28
Compound (SMILES): CCCC(C)Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: ICFXZBZASBXILF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.47, ALogP 4.55, HBA 4, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: COXRSODPRFBGSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.58, ALogP 5.47, HBA 5, HBD 1, PSA 54.56, QED 0.42
Compound (SMILES): CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: JCJXWNVOVZEIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 420.51, ALogP 4.76, HBA 5, HBD 1, PSA 63.79, QED 0.6
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CC2)O1
InChIKey: YXISEZLIKDLBHD-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.4, ALogP 3.63, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCC(CC)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OOANXJFGKWCWIB-RTBURBONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 373.47, ALogP 4.65, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIKey: BNIBDNOALUGLCI-PJHKVULZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.42, ALogP 4.5, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1C(c1ccc(Cl)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: QHPLLVOQIJWVSH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 417.94, ALogP 7.1, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccc(Cl)cc1-3
InChIKey: NXOAZERTYTUOOS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 466.81, ALogP 7.86, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1CCc1ccccc1
InChIKey: HMVLNQGQWYEOQC-RMLRFSFXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 500.6, ALogP 6.33, HBA 7, HBD 1, PSA 94.15, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccccc1-c1ccccc1
InChIKey: AIPUGYVKGPVRPC-KDJFERLWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 514.62, ALogP 6.64, HBA 7, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: VGXGUJPBOIYJRO-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 387.48, ALogP 3.75, HBA 6, HBD 1, PSA 69.92, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: PFEJJOZKVMFZED-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 322.41, ALogP 3.33, HBA 4, HBD 0, PSA 45.49, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCNCC3)cc2)cc1
InChIKey: LVTJCSTYQPNIJJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Br)cc1
InChIKey: KLVMEQFTRMUXID-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.4, ALogP 3.51, HBA 5, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XQLXDIIVOCDWBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.54, ALogP 5.15, HBA 5, HBD 1, PSA 63.79, QED 0.54
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(SC)cc2CCN1C3
InChIKey: GCLKZSBEVYSDDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.6, ALogP 5.48, HBA 6, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1cc(F)ccc1-3
InChIKey: FHSXWSTVPUQKCJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccc(F)cc1-3
InChIKey: NTTRQYICIVZJOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CCC2)O1
InChIKey: FPDGWLPNKJTZQU-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.43, ALogP 4.02, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: HVHRESFBGRZSMS-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: AQJAFHZELYBXMJ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.69, ALogP 4.88, HBA 7, HBD 4, PSA 129.65, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PMSBINLIZBHCDF-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 359.44, ALogP 4.05, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(OC)cc2CCN1C3
InChIKey: QHLINTGFIHRERO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 434.54, ALogP 4.77, HBA 6, HBD 0, PSA 52.93, QED 0.54
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
InChIKey: AVOGZFCXVGYVQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CC(C)c1ccc(-c2cccc(F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: AHVDPZLQANCRDN-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C(F)(F)F)O1
InChIKey: WWKQYHAFGOBLDP-ZIAGYGMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.33, ALogP 3.77, HBA 4, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CCCCC2)O1
InChIKey: CQLCSKXQNGSOLY-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.48, ALogP 4.8, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccc(Cl)cc1-3
InChIKey: YXPFGIHHVMUHLF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CCC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: LSFUFJYYLJNECE-VUROTCPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 277.84, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(CN1CCOCC1)n1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: KBBXHAYJCWLNHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 398.51, ALogP 4.92, HBA 4, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccc(-c2ccccc2)cc1
InChIKey: XNZCWVGSRAJBGB-KDJFERLWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 514.62, ALogP 6.64, HBA 7, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): NCCO
InChIKey: HZAXFHJVJLSVMW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 61.08, ALogP -1.06, HBA 2, HBD 2, PSA 46.25, QED 0.41
Compound (SMILES): CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
InChIKey: JNPJLUMJGJWVKP-QLSBTUPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CC(C)c1ccc(-c2ccccc2F)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KSMFJPWAYPAKQZ-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YQABTBCDLGEHRS-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.71, ALogP 5.05, HBA 6, HBD 4, PSA 120.42, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](/C=C\c1ccccc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: VQILFFVIWGYQHG-MWODQPEFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 337.89, ALogP 5.62, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WFMHEDHHCWBSIB-RTBURBONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.51, ALogP 4.9, HBA 5, HBD 1, PSA 60.69, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C)c1)Oc1ccc(F)cc1-3
InChIKey: NJABZHTZWQUIIY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.47, ALogP 7.03, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccc(F)cc1-3
InChIKey: SLVCUSXEYXHJIW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 439.45, ALogP 7.6, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccc2ccccc2c1
InChIKey: UGDTYNSGMQYKGM-AZPGRJICSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.58, ALogP 6.12, HBA 7, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccccc2)CC1
InChIKey: YAKMXJXZAGEXAX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 493.61, ALogP -0.04, HBA 6, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C
InChIKey: KIRQVCXFBXDMRQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 565.72, ALogP 0.9, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(C)C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: WEXBLGVLOVZWCC-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.48, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): COc1cc(/C=C/C(C)=O)ccc1O
InChIKey: AFWKBSMFXWNGRE-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMSB from beta amyloid protein 40
Measurement: Ki = 54.24 nM (pChEMBL 7.269999980926514)
Descriptors: MW 192.21, ALogP 2, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(N)Cc2cccc(C(=N)N)c2)CC1
InChIKey: RXIWFKTYURFNOC-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 353.45, ALogP -1.06, HBA 5, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WZRVKMMDDNEWAV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 571.73, ALogP 1.9, HBA 6, HBD 3, PSA 153.73, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2ccccc2Cl)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HKCTYZKXOAMQGS-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 361.87, ALogP 4.39, HBA 4, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: FFQQLHXSDCVRAG-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.62, ALogP 3.28, HBA 6, HBD 5, PSA 132.45, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1CCc1cccc(OC)c1
InChIKey: QCUCGGLZTFSKRO-QCWLDUFUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.62, ALogP 6.34, HBA 8, HBD 1, PSA 103.38, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1CCc1cccc(Br)c1
InChIKey: LSXRJFMSLRBEHB-RMLRFSFXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 579.49, ALogP 7.09, HBA 7, HBD 1, PSA 94.15, QED 0.21
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CCC(CC)c1ccc(C(CC)CC)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OKNAQZCHMPMIGW-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.52, ALogP 4.75, HBA 4, HBD 1, PSA 51.46, QED 0.65
Compound (SMILES): CCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: XZAOLFDZAYYPQV-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 498.61, ALogP 3.71, HBA 7, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccccc1
InChIKey: CRLMTSNPZQVYBD-DARPEHSRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig cardiac membranes.
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.52, ALogP 4.97, HBA 7, HBD 1, PSA 94.15, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(C)=O)cc(OC)c1OC
InChIKey: DPZIOGVAJXVGGL-AATRIKPKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 236.27, ALogP 2.31, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(SC)ccc2C1O3
InChIKey: BLBSVEUIBHKGSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 408.52, ALogP 4.82, HBA 5, HBD 1, PSA 54.56, QED 0.5
Compound (SMILES): C=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: RAVGDLZWTLVAPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.62, ALogP 5.81, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1ccc(C2CC3C=CC2CC3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IZGLNLIZJQSJNI-PXUJOYAKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 329.44, ALogP 3.32, HBA 4, HBD 1, PSA 51.46, QED 0.68