lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1)NO
InChIKey: VURZBHKGMIEEFK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 388.4, ALogP 1.62, HBA 6, HBD 3, PSA 124.81, QED 0.3
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: UGMRVUAZVAXFHK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OPYOHFRGHGDNSJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.34, ALogP -0.29, HBA 6, HBD 2, PSA 133.09, QED 0.4
Compound (SMILES): O=C1NC(=O)[C@@]2(CCOc3ncc(Cl)cc32)N1
InChIKey: DHAUATRYSQSCCU-JTQLQIEISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 253.64, ALogP 0.55, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCOCc1ccc2c(c1)c1c3c(c4c5cc(COCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CVXZWDPKRAIHOI-SVQPHZEZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Ability to inhibit human trk A tyrosine kinase expressed in baculovirus using ELISA based enzyme assay was determined
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 583.64, ALogP 4.73, HBA 9, HBD 2, PSA 113.18, QED 0.27
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DBYYJEGRUPLGLD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.36, ALogP 1.43, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTHFWSFZVTTZEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: In vitro inhibition against yeast Alcohol dehydrogenase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.76, ALogP 2.58, HBA 7, HBD 0, PSA 99.21, QED 0.61
Compound (SMILES): CCCCCC[N+](C)(C)CCO
InChIKey: FJTYSASBQZCIOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Binding affinity towards blood brain barrier choline transporter at 10 uM using rat brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 174.31, ALogP 1.64, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): Cc1ccc[n+](CCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: SRAGZQUSZIWWNO-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 79900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.5, ALogP 4.31, HBA 0, HBD 0, PSA 7.76, QED 0.46
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: HSJDVEYHPQUZDJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 340.56, ALogP 5.09, HBA 0, HBD 0, PSA 7.76, QED 0.38
Compound (SMILES): CCc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ARAFYPRUPJZLKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.44, ALogP 5.75, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1NC(=O)OC(C)(C)C
InChIKey: ATNNMKHWMHMLHP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 510.53, ALogP 2.65, HBA 9, HBD 3, PSA 177.41, QED 0.26
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nn1)CC2
InChIKey: NJVYDCOGBBSARM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.4, ALogP 4.37, HBA 5, HBD 1, PSA 80.24, QED 0.67
Compound (SMILES): O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
InChIKey: ILROXFQHACCDLA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against the human recombinant FPPSase (Farnesyl diphosphate) enzyme
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 297.14, ALogP 0.02, HBA 4, HBD 5, PSA 148.18, QED 0.48
Compound (SMILES): CCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1
InChIKey: SSPHDGKJKYUCEM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.54, ALogP 4.69, HBA 6, HBD 1, PSA 88.33, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](N)COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XYAYHVCXSXJVSY-OPYVMVOTSA-N
Target: Arginine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54136
Assay: Inhibitory activity against cognate Staphylococcus aureus Arginyl-tRNA synthetase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 489.43, ALogP -2.25, HBA 13, HBD 8, PSA 262.99, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(I)s4)cc3)[nH]c2n(CCC)c1=O
InChIKey: WLBJFTUWIPHLLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 678.55, ALogP 2.89, HBA 9, HBD 3, PSA 140.11, QED 0.15
Compound (SMILES): CC(C)CCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: YEJDKVYILKPNIE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCC=O)c1
InChIKey: LBBUNWJQUYVSLJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 474.6, ALogP 5.06, HBA 7, HBD 1, PSA 98.5, QED 0.43
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCO)c1
InChIKey: HPVSUEYVMGRIIR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.59, ALogP 4.47, HBA 7, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC(C)=O)c1
InChIKey: NWILOZSEMRKINM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.66, ALogP 5.84, HBA 7, HBD 1, PSA 98.5, QED 0.37
Compound (SMILES): CCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: QGFPTKXMIZTGOC-ZOLWKPHLSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.58, ALogP 5.44, HBA 1, HBD 0, PSA 7.12, QED 0.4
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=S
InChIKey: IKXZVASJNSIQGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 272.33, ALogP 2, HBA 5, HBD 1, PSA 55.61, QED 0.69
Compound (SMILES): CN(C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21)C(C)(C)Cc1ccccc1
InChIKey: UNCIHPXMLZLDHP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.6, ALogP 4.92, HBA 3, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1ccccc1F
InChIKey: MBHOZDSUDFTYGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.29, ALogP 2.11, HBA 4, HBD 1, PSA 83.95, QED 0.85
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](COC(=O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: IBEBWEGAFOWZMK-LVLNSQHKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.49, ALogP 2.87, HBA 6, HBD 2, PSA 110.13, QED 0.56
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)O)C12
InChIKey: OOKAZRDERJMRCJ-KOUAFAAESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.56, ALogP 4, HBA 5, HBD 2, PSA 100.9, QED 0.41
Compound (SMILES): CCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: UEIDNYKZAFHMHU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.62, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: HXMDACXTUFNBFC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 371.49, ALogP 3.95, HBA 5, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(OC2CCNC2)c1F
InChIKey: MEJCGHQYEAPYAI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.35, ALogP 2.49, HBA 5, HBD 3, PSA 93.25, QED 0.57
Compound (SMILES): CCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: MUWBKRMNVRYEJL-GVWAYPJCSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.55, ALogP 5.05, HBA 1, HBD 0, PSA 7.12, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JMNJYGMAUMANNW-FIXZTSJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate using [3H]- U-69593 as radioligand
Measurement: IC50 = 0.231 nM (pChEMBL 9.640000343322754)
Descriptors: MW 2147.52
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC(N)=O)c1
InChIKey: XZWFPDACVQIRFT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 503.65, ALogP 4.74, HBA 7, HBD 2, PSA 124.52, QED 0.41
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC(=O)O)c1
InChIKey: LSAVJAXYQHSXBW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 504.63, ALogP 5.34, HBA 7, HBD 2, PSA 118.73, QED 0.38
Compound (SMILES): CN(CCc1ccccc1)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: MVLVGDKGZLAWDS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 435.55, ALogP 4.14, HBA 3, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): Cn1c(=O)c2nc(-c3cccs3)[nH]c2n(C)c1=S
InChIKey: MULFWPVJCXRVHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 278.36, ALogP 2.06, HBA 6, HBD 1, PSA 55.61, QED 0.69
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](COC(=O)CCCC(=O)O)C21
InChIKey: FOMRJOULCLOOQV-BQWIBJDXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.49, ALogP 3.9, HBA 5, HBD 1, PSA 89.9, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1
InChIKey: SLJFXQAJFZVKPI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.58, ALogP 5.08, HBA 6, HBD 1, PSA 88.33, QED 0.51
Compound (SMILES): CCCCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1
InChIKey: YGMWKTPSQYSKCR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.6, ALogP 5.47, HBA 6, HBD 1, PSA 88.33, QED 0.39
Compound (SMILES): COc1ccc(CCI)cc1
InChIKey: QOPVQNMKNZBTGL-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 262.09, ALogP 2.67, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CCC(C)C(CC(S)Cc1ccccc1)C(=O)O
InChIKey: VDATWKAMPFJTGR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 266.41, ALogP 3.66, HBA 2, HBD 2, PSA 37.3, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)[C@H]1O
InChIKey: WRXPXUSZYDNAQP-LEJQEAHTSA-N
Target: Histidine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P12081
Assay: Inhibitory activity against cognate Staphylococcus aureus Histidyl-tRNA synthetase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.47, ALogP -3.3, HBA 14, HBD 6, PSA 246.48, QED 0.18
Compound (SMILES): CCCCCCCCCC[n+]1ccccc1.[I-]
InChIKey: IGQNITWOOQMZGG-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 220.38, ALogP 4.11, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): CCOC(=O)OC(=O)OCC
InChIKey: FFYPMLJYZAEMQB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 162.14, ALogP 1.32, HBA 5, HBD 0, PSA 61.83, QED 0.45
Compound (SMILES): COC(=O)ON(C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NIFOELVQBIPBPT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: In vitro inhibition against yeast Alcohol dehydrogenase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 323.71, ALogP 1.8, HBA 7, HBD 0, PSA 99.21, QED 0.6
Compound (SMILES): CCOC(=O)ON1C(=O)c2ccccc2S1(=O)=O
InChIKey: TXGQICNFVDYNJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: In vitro inhibition against yeast Alcohol dehydrogenase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 271.25, ALogP 0.92, HBA 6, HBD 0, PSA 89.98, QED 0.74
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CO)c1
InChIKey: WXVBYWXZJXXJDX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 448.57, ALogP 4.43, HBA 7, HBD 2, PSA 101.66, QED 0.55
Compound (SMILES): CCc1onc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Sc1cccc(OC)c1
InChIKey: GBVIDTUQWWLRHG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.59, ALogP 5.5, HBA 6, HBD 1, PSA 81.43, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: DIMKSSHEKLGOMG-ZGGNNELSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1257.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: DIMKSSHEKLGOMG-ZQSYDISGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 1257.25
Compound (SMILES): COC(=O)CCCc1onc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Sc1cccc(OC)c1
InChIKey: WUFUTPBRCCBWAX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.66, ALogP 5.43, HBA 8, HBD 1, PSA 107.73, QED 0.35
Compound (SMILES): CCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: UUICPZLEZYMKRE-WKOQGQMTSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.53, ALogP 4.66, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: DQKRBBNRIYBTFO-FERBBOLQSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 275.46, ALogP 4.1, HBA 1, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: XKTZWUACRZHVAN-NRDBOQQFSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2504.7
Compound (SMILES): Cc1snc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: JNFNMQCQKKMQFB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.38, ALogP 2.14, HBA 5, HBD 2, PSA 85.08, QED 0.85
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC#N)c1
InChIKey: CAWAINHZBODTLN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.63, ALogP 5.78, HBA 7, HBD 1, PSA 105.22, QED 0.38
Compound (SMILES): Cc1ccc(Sc2cccc(N)c2C#N)cc1
InChIKey: NLGYCJNCIXKPHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 240.33, ALogP 3.6, HBA 3, HBD 1, PSA 49.81, QED 0.82
Compound (SMILES): O=P(O)(O)C(NC1CC1)P(=O)(O)O
InChIKey: UGPXWDIZFKGVEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 231.08, ALogP -0.62, HBA 3, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=P(O)(O)C(NCCCc1ccccc1)P(=O)(O)O
InChIKey: DWGKGCWXCPLGQR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.2, ALogP 0.85, HBA 3, HBD 5, PSA 127.09, QED 0.37
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: SCAXYVMIBHQUOB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 539.55, ALogP 0.16, HBA 11, HBD 6, PSA 239.64, QED 0.16
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: RNABXOKZEUNYLH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 624.66, ALogP 0.06, HBA 12, HBD 7, PSA 268.74, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)C
InChIKey: HKGUHEGKBLYKHY-QMOZSOIISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition binding constant against Farnesyltransferase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 652.86, ALogP 5.53, HBA 9, HBD 3, PSA 109.42, QED 0.18
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 181.19, ALogP 0.35, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1cccc(N)c1C#N
InChIKey: YJZJHTMOZPILRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.33, ALogP 2.28, HBA 4, HBD 1, PSA 83.95, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1
InChIKey: GKNMUCPEXSCGKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.27, ALogP 2.43, HBA 4, HBD 0, PSA 77.28, QED 0.63
Compound (SMILES): Cc1cccc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: KWHGWXMLBAGGOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.33, ALogP 2.28, HBA 4, HBD 1, PSA 83.95, QED 0.85
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)C(S)CCc1ccccc1)C(=O)O
InChIKey: KMDATCKYERUNCW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.5, ALogP 3.37, HBA 3, HBD 3, PSA 66.4, QED 0.59
Compound (SMILES): CC(C)CC(S)C(Cc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: YBIZKEFULFLDEE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C(O)C1CCCN1C(=O)C(Cc1ccccc1)CC(S)Cc1ccccc1
InChIKey: AZLPOPCIOIPEGT-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.54, ALogP 3.85, HBA 3, HBD 2, PSA 57.61, QED 0.67
Compound (SMILES): CCCCCCCCCCCC[n+]1ccccc1.[I-]
InChIKey: GZNACENTEXAZDR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.43, ALogP 4.9, HBA 0, HBD 0, PSA 3.88, QED 0.39
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCC/C=N/O)c1
InChIKey: UBPCXVPSGWYZGG-MFKUBSTISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 503.65, ALogP 5.72, HBA 8, HBD 2, PSA 114.02, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: HXFRZGDWHWJPAF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.65, ALogP 8.02, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of recombinant human neprilysin(NEP).
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)NCc4cccs4)cc3)[nH]c2n(CCC)c1=O
InChIKey: XRHPETVBURUAKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 679.84, ALogP 3.7, HBA 10, HBD 4, PSA 169.21, QED 0.1
Compound (SMILES): O=C(c1ccccc1OC(F)(F)F)N1CCN(Cc2c[nH]cn2)c2ccc(-c3ccncc3)cc2C1
InChIKey: YBROKHNFEQXGSA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.49, ALogP 5.03, HBA 5, HBD 1, PSA 74.35, QED 0.42
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): Cc1cccc(Sc2cccc(N)c2C#N)c1
InChIKey: VGPLRZAJQWYFDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 240.33, ALogP 3.6, HBA 3, HBD 1, PSA 49.81, QED 0.82
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: SSBDRFPTUIJDHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.36, ALogP 3.13, HBA 4, HBD 1, PSA 83.95, QED 0.74
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1cccc2ccccc12
InChIKey: BMSIRAVUGDDUKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.36, ALogP 3.13, HBA 4, HBD 1, PSA 83.95, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 165.19, ALogP 0.64, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: ZGSAGAKPTMGJEU-ITOBZAKTSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.58, ALogP 5.44, HBA 1, HBD 0, PSA 7.12, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LHSGPCFBGJHPCY-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.35, ALogP 0.88, HBA 4, HBD 4, PSA 112.65, QED 0.6
Compound (SMILES): Cn1c(=O)c2nc(-c3cccs3)[nH]c2n(C)c1=O
InChIKey: XKANLKMBLCBGOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 262.29, ALogP 0.69, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): Cn1c(=O)c2nc(-c3ccco3)[nH]c2n(C)c1=S
InChIKey: ZXKUJQWDLNCKNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 262.29, ALogP 1.59, HBA 6, HBD 1, PSA 68.75, QED 0.68
Compound (SMILES): Cn1c(=O)c2nc(-c3ccco3)[nH]c2n(C)c1=O
InChIKey: LQKQPUSYFFEBGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 246.23, ALogP 0.22, HBA 6, HBD 1, PSA 85.82, QED 0.67
Compound (SMILES): CCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: KYXNAFTXBYMULX-LZAGWAHOSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 315.53, ALogP 4.66, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): CCCCCCCC[N+](C)(C)CCO
InChIKey: OCAPHIRVDIMADR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Binding affinity towards blood brain barrier choline transporter at 10 uM using rat brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 202.36, ALogP 2.42, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: NNPBJCAIRCFEFZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at nAChR-alpha-6-beta-2 in Sprague-Dawley rat striatal slices assessed as inhibition of nicotine-evoked [3H]dopamine uptake by liquid beta-scintillation spectrometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.58, ALogP 5.48, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: GMIGEVLABVAPDI-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.53, ALogP 4.7, HBA 0, HBD 0, PSA 7.76, QED 0.42
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/C(=O)O
InChIKey: OEJMIDRMVRDKEU-OWOJBTEDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Ability to inhibit HWMT human microPa using S-2444 as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 240.65, ALogP 1.14, HBA 3, HBD 4, PSA 112.09, QED 0.36
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ASEVWZTXHWQCAK-LIAWXVJMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1189.91
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2s1
InChIKey: QIPWQPZITPSCPA-QORCZRPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 540.73, ALogP 4.19, HBA 6, HBD 5, PSA 127.34, QED 0.24
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1
InChIKey: MOZRNOTXRYBDCM-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 668.88, ALogP 2.78, HBA 7, HBD 6, PSA 171.12, QED 0.17
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.27, ALogP 1.3, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 173.21, ALogP 0.62, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CCC(NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-XMMISQBUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): Oc1cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2n1
InChIKey: RHBIJCCFGBZWIO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.89, ALogP 6.1, HBA 4, HBD 1, PSA 50.94, QED 0.39
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC=O)c1
InChIKey: KTTOCKMTBJPGAX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 488.63, ALogP 5.45, HBA 7, HBD 1, PSA 98.5, QED 0.3
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCO)c1
InChIKey: VZQDRZGERHWWNO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 476.62, ALogP 4.86, HBA 7, HBD 2, PSA 101.66, QED 0.45
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCCC=O)c1
InChIKey: WKLQKLDEGUTFGH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 502.66, ALogP 5.84, HBA 7, HBD 1, PSA 98.5, QED 0.26
Compound (SMILES): N#Cc1c(N)cccc1[S+]([O-])c1cc(Cl)ccc1Cl
InChIKey: LMDOMBRWBZIJCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.19, ALogP 3.61, HBA 3, HBD 1, PSA 72.87, QED 0.68
Compound (SMILES): Cc1cc(C)cc([S+]([O-])c2cccc(N)c2C#N)c1
InChIKey: OFZRTOPTDCNZGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.36, ALogP 2.92, HBA 3, HBD 1, PSA 72.87, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1)NO
InChIKey: IHPUTEIJIZVYPC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12)NO
InChIKey: UJKQHAYQMMMAEL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: OPAHEYNNJWPQPX-RCDICMHDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole-cell patch clamp assay
Measurement: IC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 437.48, ALogP 4.24, HBA 7, HBD 1, PSA 87.62, QED 0.49
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO
InChIKey: RCGPSTRFXVIUQB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CNC(=O)/C=C/c1cc(Cl)cnc1N=C(N)N
InChIKey: ZQPXGSBDBSHQOV-NSCUHMNNSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.69, ALogP 0.4, HBA 3, HBD 3, PSA 106.39, QED 0.41