lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCC3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RMBOGQJRGCGRGT-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ICHOZXKLZAXFTB-NEPJUHHUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 313.41, ALogP 2.33, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-GDLZYMKVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: KBIKENJDJYPBNS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.49, ALogP 6.22, HBA 3, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): CN1C(=O)C2=C(NC(CC3CCCC3)N2)N2CC3(CCCC3)N=C12
InChIKey: PBUMHNKGQPUNMR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.45, ALogP 1.71, HBA 5, HBD 2, PSA 59.97, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound is evaluated for in vitro receptor binding affinity against Muscarinic acetylcholine receptor M1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1O
InChIKey: MIFPHQJIIXSYLJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 423.47, ALogP 4.65, HBA 4, HBD 2, PSA 74.57, QED 0.5
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: OTTCZZGJYAWECY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.53, ALogP 5.35, HBA 4, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): CC1(C)CSC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: VQEUETITSOUMDR-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 396.53, ALogP 1.45, HBA 5, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)c1nnc(-c2ccccc2)o1)C3)N(C)C(C)=O
InChIKey: UCXMBOHIKJZNMQ-GIYJSHOWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Compound was tested for its inhibition against Caspase-3
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 658.71, ALogP 2.16, HBA 9, HBD 3, PSA 192.11, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3-c3ccccc32)cc1
InChIKey: AROSNMSHTYIBMN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.5, ALogP 6.07, HBA 2, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cc1
InChIKey: GBOLNTRTRBWONC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.52, ALogP 6, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: RINSDLXTLQIMOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 441.59, ALogP 4.76, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=O
InChIKey: JRIZOGLBRPZBLQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.39, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C(CC=C4CCCCC43C=O)C1CCC2=O
InChIKey: DVDSCBZPGQBFFD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O)C1CC1
InChIKey: WTOORHANEMAYPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 350.44, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(OS(N)(=O)=O)cc1
InChIKey: JSGFVHXKEVDABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 229.3, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccc(O)cc1
InChIKey: ROGXIFKSIOPJFE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3ccccc3-c3ccccc32)cc1
InChIKey: DPARHLVHKXHJKH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.52, ALogP 6.12, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Nc1ccc(C2(C3CCCCC3)CCC(=O)NC2=O)cc1
InChIKey: NTKWRAAWKFNECW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Concentration inhibiting Aromatase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HMWKSGDIIAYAEQ-ZJUUUORDSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.35, ALogP 1.54, HBA 4, HBD 1, PSA 64.59, QED 0.9
Compound (SMILES): CN1C(=O)c2c(nc(CC3CC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PINUUICKORXFAF-SJORKVTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.48, ALogP 3.07, HBA 5, HBD 0, PSA 53.73, QED 0.83
Compound (SMILES): CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FULAPETWGIGNMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.41, ALogP 2.56, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1c(Cl)cccc1Cl
InChIKey: LUIHWONNADEXHA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1cc(Cl)ccc1Cl
InChIKey: MZJXDFWOXJVHMX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: GHIXXYCLZLTCLC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.57, ALogP 5.67, HBA 4, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: OSVCIFHGTRHZMX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.5, ALogP 4.96, HBA 4, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1C
InChIKey: AAALWAVFSMSWAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 295.45, ALogP 3.6, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 3592 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(F)c2N)C1
InChIKey: GBMSGSHLNWAQNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 264.39, ALogP 3.39, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AQSIXLYSCABSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 248.69, ALogP 0.95, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Br
InChIKey: GKYQTYGVQVABPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 269.09, ALogP 0.82, HBA 3, HBD 2, PSA 86.18, QED 0.74
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Cl
InChIKey: XFMRTCFRRBAJHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 224.64, ALogP 0.71, HBA 3, HBD 2, PSA 86.18, QED 0.69
Compound (SMILES): Cc1nc2c([nH]1)C(=O)N(C(C)C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: LOCOQGVRXFGBPP-ZJUUUORDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.34, ALogP 1.68, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): CCCCCCOc1nsnc1C1=CC2(C)CCCCC2(C)N(C)C1
InChIKey: XRCZXVLJAJAWHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.57, ALogP 5.17, HBA 5, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: NDXFHBBFUCQHAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 425.64, ALogP 6.01, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: QVWFMJQZDNOHFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 239.34, ALogP 2.04, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CCCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: DYCZTUCBGVQCNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 281.43, ALogP 3.21, HBA 5, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human Histamine H1 receptor in CHO K1 cells
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12
InChIKey: NHFGEHLUROYMEB-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20440 nM (pChEMBL 4.690000057220459)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): COc1nsnc1C1=CC(C)CN(C)C1
InChIKey: PMGWLDDQQPTQEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.32, ALogP 1.51, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CCCCCCOc1nsnc1C1=CC(C)CN(C)C1
InChIKey: PXJUJZKBIRICTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 295.45, ALogP 3.46, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: SEXKJERBKVAFLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 453.61, ALogP 4.04, HBA 6, HBD 0, PSA 73.64, QED 0.66
Compound (SMILES): CCC#CCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: WSGWLVRZLSQAQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 291.42, ALogP 2.83, HBA 5, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): CCCOc1nsnc1C1=CC(C)CN(C)C1
InChIKey: DPTQXCDOSIYNAE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 253.37, ALogP 2.29, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CCOc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: CXFWNCNJNGMYQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.43, ALogP 3.78, HBA 5, HBD 0, PSA 73.58, QED 0.68
Compound (SMILES): CNC(=O)Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: WTHVGNDEIMLIHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 470.62, ALogP 4.14, HBA 4, HBD 2, PSA 66.37, QED 0.51
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OFTJLQGRWRVUFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 439.62, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43C)C1CCC2=O
InChIKey: VHDOTNMSJDQVEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OFRZXTVGKKZWSO-UXHICEINSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.51, ALogP 3.7, HBA 5, HBD 0, PSA 53.73, QED 0.66
Compound (SMILES): CN1C(=O)c2[nH]c(-c3ccccc3)nc2N2CC3(CCCC3)N=C12
InChIKey: MDWHOEPXMJUVCL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.38, ALogP 2.65, HBA 4, HBD 1, PSA 64.59, QED 0.88
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(S(=O)(=O)c3ccccc3)CCCC2)C(=O)O)cc1
InChIKey: ASYDYYRPDBLCFU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.63, ALogP 4.27, HBA 6, HBD 2, PSA 119, QED 0.4
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-DTLZHJRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1421.5
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-XLFZXRFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1421.5
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIKey: HAIYBTADHPWSDZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.96, ALogP 5.23, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: XYWPZLZWKITLIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.43, ALogP 3.94, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: OIHJIUCRCIYZJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.4, ALogP 3.39, HBA 5, HBD 0, PSA 73.58, QED 0.72
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: ZCPKXKQZCABKRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.45, ALogP 4.16, HBA 5, HBD 0, PSA 73.58, QED 0.66
Compound (SMILES): CCCCCCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: FXLGLJSHRHJAED-MOPGFXCFSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 405.55, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.65
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1
InChIKey: MCBLVXIQNPHAMG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.5, ALogP 4.71, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1
InChIKey: VSHBEBIVNLJTGI-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 415.45, ALogP 2.28, HBA 5, HBD 5, PSA 155.18, QED 0.3
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1
InChIKey: VTMNQCDKDGOLDD-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.47, ALogP 2.89, HBA 4, HBD 5, PSA 142.29, QED 0.3
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2C#N)C(=O)O)cc1
InChIKey: UTRBTIFHRKMFMU-UPVQGACJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 499.57, ALogP 4.02, HBA 6, HBD 2, PSA 111.89, QED 0.46
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-UOCTVQLESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1421.5
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-AGAQULSSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1421.5
Compound (SMILES): CCCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: HZACXQZYXUGJMZ-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.47, ALogP 3.07, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): Cc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIKey: VESWLSZJWPMIJT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: ISQVFVSYFBMAFK-ONEGZZNKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 378.46, ALogP 3.24, HBA 5, HBD 4, PSA 112.09, QED 0.39
Compound (SMILES): CN1C(=O)c2[nH]c(CN3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OPORXTWXPPKPQU-MNOVXSKESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.39, ALogP 1.19, HBA 5, HBD 1, PSA 67.83, QED 0.89
Compound (SMILES): CN(C)Cc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: WZMCNGMZEUXKFK-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 288.36, ALogP 0.65, HBA 5, HBD 1, PSA 67.83, QED 0.87
Compound (SMILES): COc1nsnc1C1=C(C)CCN(C)C1
InChIKey: YJXBAFAAZNWUGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.32, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCCOc1nsnc1C1=CCCN(C)C1
InChIKey: VGRPVZDIAOGCMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus Muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 239.34, ALogP 2.05, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(=O)O)cc1
InChIKey: CRLQMBSOODURJR-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.56, ALogP 4.15, HBA 5, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: XAEUEMYHIFFMBB-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CN1C(=O)c2c(nc(CN3CCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VVHWWBPMHPKVKI-MSOLQXFVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.52, ALogP 2.71, HBA 6, HBD 0, PSA 56.97, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration of compound for inhibition of HIV 1 protease was determined
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1F
InChIKey: UIYHLSJAKSHEAX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.5, ALogP 4.71, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCCCCCOc1nsnc1C1=C(C)CCN(C)C1
InChIKey: NRCRSNGJOLOBPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.45, ALogP 3.61, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): C=CCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: GJLTWMHQWZYFCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 279.41, ALogP 2.99, HBA 5, HBD 0, PSA 38.25, QED 0.59
Compound (SMILES): CCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: YGJVFXOACAMRAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 267.4, ALogP 2.82, HBA 5, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): C=C(c1ccc(Sc2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: VBBBAIRVFNYIBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 407.62, ALogP 6.9, HBA 3, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1F
InChIKey: PUPSMRYNKVZVOY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.49, ALogP 4.85, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): C=CCOc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIKey: GLFNUCXUQUABQY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.58, ALogP 5.14, HBA 4, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC2CN3C(=O)Nc4ccccc4C3=N2)CC1
InChIKey: ZAKQYSXDZKMEJJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IAGOWNOFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT binding from human 5-hydroxytryptamine 1A receptor in mammalian cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: AYKBHKPBCKQZIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.45, ALogP 3.6, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1nsnc1C1=CCCN(C)C1
InChIKey: MVFFDRHJDZRXRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 211.29, ALogP 1.27, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: IULOBWFWYDMECP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.83, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccnc3)cc2)c1
InChIKey: UBSXOBOLHKXKMV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 374.44, ALogP 3.1, HBA 4, HBD 4, PSA 112.09, QED 0.29
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3c[nH]cn3)cc2)c1
InChIKey: RZYRJOMZMJXYOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 363.42, ALogP 2.43, HBA 4, HBD 5, PSA 127.88, QED 0.25
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(F)(F)F)c3c2C1
InChIKey: FNUVHMFBVOHLQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 366.43, ALogP 4.89, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: LGGSWURRUMPZNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.48, ALogP 2.8, HBA 4, HBD 5, PSA 142.29, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(ccn3C)c2C1
InChIKey: VAATVGITWGBTOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 302.44, ALogP 4.3, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): Cc1ncc2c(c1O)COP(=O)(O)OC2
InChIKey: KCAJHODRYGNBSX-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 2 (P2X2) at 30 uM
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.14, ALogP 1.24, HBA 5, HBD 2, PSA 88.88, QED 0.65
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-DLBZAZTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Nc1ccccc1N
InChIKey: GEYOCULIXLDCMW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2cc3ccc(Cl)cc3s2)c1
InChIKey: CQCFAZNDHSUIBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 387.89, ALogP 3.91, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2N2CC3(CCCC3)N=C12
InChIKey: ZOONDZXUMNNZKJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.51, ALogP 4.24, HBA 4, HBD 1, PSA 64.59, QED 0.7
Compound (SMILES): CCN1C(=O)c2[nH]c(C)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: QMINYJDOFVFKDZ-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 259.31, ALogP 1.29, HBA 4, HBD 1, PSA 64.59, QED 0.83
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-SJORKVTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)c4cccc5ccccc45)C(=O)N32)C1O
InChIKey: WVMPDSGIEWZIGF-SSKPAXEGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro ability to inhibit the activity of Plasmin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 542.66, ALogP 0.82, HBA 6, HBD 5, PSA 168.92, QED 0.28