lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1C(S)=Nc2ccccc21)NCc1ccccc1
InChIKey: AZIKYQWSIXOHGI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.4, ALogP 3.45, HBA 2, HBD 2, PSA 41.46, QED 0.83
Compound (SMILES): N#CCCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: OSAUGWDHZYWLTI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.61, ALogP 4.07, HBA 5, HBD 1, PSA 53.74, QED 0.61
Compound (SMILES): CC(C)=CCc1c(O)ccc2ccc(=O)oc12
InChIKey: RAKJVIPCCGXHHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 230.26, ALogP 3.01, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: GHBCIXGRCZIPNQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCCC1
InChIKey: YSXKXJJKSMKIBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CCOC(=O)c1c(Cl)c2c(c(CCn3cnc4c3NC=NCC4O)c1Cl)CCCC2
InChIKey: URBLRIPCIVXUMW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 451.35, ALogP 3.98, HBA 7, HBD 2, PSA 88.74, QED 0.67
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCCO)C(=O)OC2
InChIKey: UVPJMDATXMSXJO-UXBLZVDNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 306.36, ALogP 2.64, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CCC2C(C)(C)CCC[C@]12C
InChIKey: SJKXQWZJYOQHJG-PGMWNZCJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for CETP inhibition by a precipitation method to separate lipoproteins after incubation of radiolabeled HDL with LDL and CETP.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.5, ALogP 5.75, HBA 3, HBD 2, PSA 49.69, QED 0.67
Compound (SMILES): COc1c(C(=O)O)cc(CCn2cnc3c2NC=NCC3O)c2c1CCCC2
InChIKey: IMHIJBVQLDLZAX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 384.44, ALogP 2.2, HBA 7, HBD 3, PSA 108.97, QED 0.73
Compound (SMILES): Nc1nc(O)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: AYDSBKMPDDZABS-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cells
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): N#Cc1ccc(C=O)nc1SCc1c(Cl)cccc1Cl
InChIKey: ZIMDDBUYLJSPMR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase (Acc Gerons data)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 323.2, ALogP 4.36, HBA 4, HBD 0, PSA 53.75, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OCc1ccccc1)CCCC2
InChIKey: AXCDYZWOZNCTII-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 488.59, ALogP 4.25, HBA 8, HBD 2, PSA 97.97, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1)C(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIKey: HPPRVVIEPVVPDV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 840.87, ALogP 7.26, HBA 6, HBD 6, PSA 147.98, QED 0.05
Compound (SMILES): Cc1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: MWXRUCJYTLLVFT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): N#CCc1c(SSc2[nH]c3ccccc3c2CC#N)[nH]c2ccccc12
InChIKey: WRQVNXDOWPRYHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.49, ALogP 5.58, HBA 4, HBD 2, PSA 79.16, QED 0.45
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(O)c2c1
InChIKey: VMGSYFSQLSPXQM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase (TS) in human
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.44, ALogP 1, HBA 9, HBD 5, PSA 191.86, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(NCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: OLNLRVHYZZQGBF-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP -0.06, HBA 9, HBD 7, PSA 199.79, QED 0.27
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C1CNc2nc(N)nc(O)c2C1
InChIKey: KXOQULHDJQKBOP-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 458.48, ALogP 0.28, HBA 9, HBD 6, PSA 191, QED 0.3
Compound (SMILES): O=C(CCCc1c(SSc2[nH]c3ccccc3c2CCCC(=O)NCc2ccccc2)[nH]c2ccccc12)NCc1ccccc1
InChIKey: OHULBTKPWJQBHV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 646.88, ALogP 8.73, HBA 4, HBD 4, PSA 89.78, QED 0.08
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccc(Cl)c(Cl)c2)n1
InChIKey: SUCSXTJKFXDAES-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro antiproliferative activity of compound against HT-29 (human colon caner ) cell line was determined by SRB assay
Measurement: IC50 = 33090 nM (pChEMBL 4.480000019073486)
Descriptors: MW 312.18, ALogP 4.13, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: GNMUGVNEWCZUAA-WOWYBKFKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): O=C1Nc2cc(O)c(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: GZMDZAYFVCXHFM-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OC)cc3)[nH]c2n(CCC)c1=O
InChIKey: JRWGEHUXXHRROS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.4, ALogP 2.38, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2ccc(O)cc2C1
InChIKey: QUMJJLZEFJECGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 462.47, ALogP 5.09, HBA 4, HBD 1, PSA 29.95, QED 0.62
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCC(=O)OCC(O)CNC(C)(C)C
InChIKey: CKVUQMJSDNJXGZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 203.28, ALogP 0.69, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1C2CCCC1CC2
InChIKey: NNNYNGSLQBMFEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.84, ALogP 3.1, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC2CCC(CC2)C1
InChIKey: BPGVSOWTLIHZTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 352.86, ALogP 3.21, HBA 5, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RURKEKYFHBYLDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.63, ALogP 4.56, HBA 4, HBD 1, PSA 29.95, QED 0.6
Compound (SMILES): C#CCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2ccc(O)cc2C1
InChIKey: PIHOPECZMJBZBU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 486.49, ALogP 5.09, HBA 4, HBD 1, PSA 29.95, QED 0.42
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2ccc(O)cc2C1
InChIKey: HUTRNXILWVFUDE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 490.52, ALogP 5.87, HBA 4, HBD 1, PSA 29.95, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC=CCC1
InChIKey: RVWVWWNMDYOZFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 310.78, ALogP 2.35, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3nncn3c2-c2ccccc2)cc1
InChIKey: XZIOETBWVABBKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): C#CCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WMPBOLSQXBJOKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.54, ALogP 3.01, HBA 4, HBD 1, PSA 29.95, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(C)=O)CC1
InChIKey: DEKWIDJXEYNIHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.85, ALogP 1.69, HBA 6, HBD 2, PSA 93.89, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
InChIKey: ZXMWHBBPOHFOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN(C)C
InChIKey: UOWGPMQNBPVXBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 272.73, ALogP 1.65, HBA 5, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC[n+]1ccccc1
InChIKey: OMKZERCWCWXREN-UHFFFAOYSA-O
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.76, ALogP 2.08, HBA 4, HBD 1, PSA 65.43, QED 0.52
Compound (SMILES): COC(=O)CNC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: DCPMEELYWLPZBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 1.65, HBA 5, HBD 5, PSA 155.14, QED 0.23
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC(C)OC(C)C1
InChIKey: SNYJGSDBCHKBGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.82, ALogP 2.2, HBA 6, HBD 1, PSA 74.02, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCOCC1
InChIKey: RVZJJBDXFPQMTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 314.77, ALogP 1.42, HBA 6, HBD 1, PSA 74.02, QED 0.65
Compound (SMILES): O=C(NCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1)c1ccccc1
InChIKey: RVFWCLJRIRUOIQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 512.7, ALogP 4.19, HBA 5, HBD 2, PSA 59.05, QED 0.43
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2cc(OC)c(OC)c(OC)c2)c2oc3ccccc3c21
InChIKey: GHGGCAKXIIVIBP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.52, ALogP 5.2, HBA 8, HBD 1, PSA 109.36, QED 0.3
Compound (SMILES): C#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LXFPKJLLIWPMEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.6, ALogP 3.79, HBA 4, HBD 1, PSA 29.95, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2cccc(C(F)(F)F)c2c1
InChIKey: IJLTVCOLSADGPX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.43, ALogP 3.96, HBA 7, HBD 2, PSA 88.74, QED 0.58
Compound (SMILES): COC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2ccccc2c1
InChIKey: SULFMPMRSCCZRA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 364.41, ALogP 2.55, HBA 7, HBD 2, PSA 88.74, QED 0.69
Compound (SMILES): COc1c(C(=O)O)cc2c(c1CCn1cnc3c1NC=NCC3O)CCCC2
InChIKey: MMCPYGUEHSGHMU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 384.44, ALogP 2.2, HBA 7, HBD 3, PSA 108.97, QED 0.73
Compound (SMILES): COC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: PVALLOSAENRPQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 4, PSA 126.04, QED 0.33
Compound (SMILES): CONC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: WUQUCNJVVCEYPG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.45, ALogP 2.04, HBA 4, HBD 5, PSA 138.07, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CCC(CC(=O)n2cccc2)c2cccc(C(=N)N)c2)cc1
InChIKey: BUCDGKAYINVMCV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.49, ALogP 3.5, HBA 4, HBD 4, PSA 121.74, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)c2ccccc2)CC1
InChIKey: NCJGDEWUYHFOFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.91, ALogP 3.68, HBA 6, HBD 1, PSA 81.86, QED 0.42
Compound (SMILES): CC(C)(C)NCC(O)COC(=O)c1cccs1
InChIKey: GKCJEVJAJKECRA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 257.36, ALogP 1.65, HBA 5, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): CC(C)NCC(O)COC(=O)c1cccs1
InChIKey: NSOWWSRAVDMEOZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 243.33, ALogP 1.26, HBA 5, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CC/C(C)=N\OCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: HTCDJPCPQSCVMM-MWMYENNMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): CC(C)COCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: UQZYJZUPCZPMMU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 189.3, ALogP 1.02, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2oc3ccccc3c2n(Cc2ccccc2)c1=O
InChIKey: SURMPYFSKJGCGG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.41, ALogP 5.16, HBA 4, HBD 1, PSA 72.44, QED 0.46
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)cc1
InChIKey: BBQVZZLPYFHCQZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3SC)c3c2oc2ccccc23)cc1
InChIKey: MDJYYQCTOCRAHR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.53, ALogP 5.89, HBA 6, HBD 1, PSA 81.67, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3cccc(F)c3)n2n1
InChIKey: SADKAPNDXBMKPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.46, ALogP 3.98, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2cc(F)cc(F)c2)cc1
InChIKey: FZXHCCKCXBZUPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.42, ALogP 3.81, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(N)=O)CC1
InChIKey: KBAQMMCBMIONTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.82, ALogP 1.28, HBA 6, HBD 2, PSA 107.88, QED 0.59
Compound (SMILES): O=C(O)c1c(Cl)c2c(c(CCn3cnc4c3NC=NCC4O)c1Cl)CCCC2
InChIKey: OGORQQICBKYNBE-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 423.3, ALogP 3.5, HBA 6, HBD 3, PSA 99.74, QED 0.7
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OCc1ccccc1)CCCC2
InChIKey: FSHIAHSLZMZKTI-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 460.53, ALogP 3.77, HBA 7, HBD 3, PSA 108.97, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1)CCCC2
InChIKey: CNOMRJLBANYXCZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.46, ALogP 2.67, HBA 7, HBD 2, PSA 88.74, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2cc(Br)ccc2c1
InChIKey: LROMFLPKEXQPSI-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 457.33, ALogP 3.71, HBA 7, HBD 2, PSA 88.74, QED 0.57
Compound (SMILES): C/C(CCc1ccccc1)=N/OCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: LQGJNIZWRUKEJF-NYAKATHWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 278.4, ALogP 2.37, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3ncnn23)cc1
InChIKey: BPMWHRGUWKLDJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)cc1
InChIKey: UWKPTCMEPRANIC-ZJSXRUAMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.61, ALogP 3.28, HBA 6, HBD 2, PSA 99.18, QED 0.23
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3C)c3c2oc2ccccc23)cc1
InChIKey: NZTGIPIUZUNBQT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.47, ALogP 5.48, HBA 5, HBD 1, PSA 81.67, QED 0.39
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2cc(Br)ccc2c1
InChIKey: AJEMOPXEMMOAAC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 429.27, ALogP 3.23, HBA 6, HBD 3, PSA 99.74, QED 0.59
Compound (SMILES): COC(=O)CC(CCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: CUWCNEISAWREFU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.45, ALogP 2.56, HBA 4, HBD 5, PSA 138.07, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(O)CC1
InChIKey: NUGABNDPSMGWHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC[N+]12CCC(CC1)CC2
InChIKey: CQOUHYDQTTXXBZ-UHFFFAOYSA-O
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 339.84, ALogP 2.72, HBA 4, HBD 1, PSA 61.55, QED 0.51
Compound (SMILES): COc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ncnn23)c1
InChIKey: FGBHTDXMLNCJCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.47, ALogP 3.54, HBA 7, HBD 0, PSA 73.56, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cccc(OC)c3OC)c3c2oc2ccccc23)cc1
InChIKey: LQKXAAGEIUHBHL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): O=C(OCc1ccccc1)c1c(Cl)c2c(c(CCn3cnc4c3NC=NCC4O)c1Cl)CCCC2
InChIKey: BTMGEDFAWKMHMZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 513.43, ALogP 5.16, HBA 7, HBD 2, PSA 88.74, QED 0.45
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3Cl)c3c2oc2ccccc23)cc1
InChIKey: YSFXZYVBPAGSAQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.89, ALogP 5.82, HBA 5, HBD 1, PSA 81.67, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3nc(C(F)(F)F)nn3c2-c2ccccc2)cc1
InChIKey: SWKWTJVJCSGVET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.44, ALogP 4.55, HBA 6, HBD 0, PSA 64.33, QED 0.49
Compound (SMILES): Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: WUAOABMYANLMAG-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cells
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.43, ALogP 0.52, HBA 9, HBD 5, PSA 208.93, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2cccc(F)c2)cc1
InChIKey: IRGVDMLQKRCCHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.43, ALogP 3.67, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): Cc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3nc(C(F)(F)F)nn23)c1
InChIKey: LZOIEGWIVVWHNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.47, ALogP 4.86, HBA 6, HBD 0, PSA 64.33, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OC)CCCC2
InChIKey: WWHGEROSVPDGMN-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.49, ALogP 2.68, HBA 8, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OC(C)C)CCCC2
InChIKey: OPUDRWIUDPULFE-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 440.54, ALogP 3.46, HBA 8, HBD 2, PSA 97.97, QED 0.64
Compound (SMILES): COC(=O)CC(CCCCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: FKTIPOLHKSMAHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.51, ALogP 3.34, HBA 4, HBD 5, PSA 138.07, QED 0.18
Compound (SMILES): COc1cccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)c1
InChIKey: FSKDOYSRHRVTHZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): COC(=O)CC(CCc1ccc(N)cc1)c1cccc(C(=N)N)c1
InChIKey: HVOVFAYWILWKPI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 3, PSA 102.19, QED 0.32
Compound (SMILES): COC(=O)CC(CCc1ccc(C(N)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: RSOOCDJHZHAFLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 353.42, ALogP 2.35, HBA 4, HBD 3, PSA 119.26, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3nc(C(F)(F)F)nn3c2-c2cccc(F)c2)cc1
InChIKey: URVFTJFHMOWIBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.43, ALogP 4.69, HBA 6, HBD 0, PSA 64.33, QED 0.43
Compound (SMILES): CCCCCCCOC(=O)CC(=O)CBr
InChIKey: ABKZNGMXXPZCAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 279.17, ALogP 2.85, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): CC(C)NCC(O)CO.O=C(O)C(=O)O
InChIKey: MRTTYHAMDQOINV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 133.19, ALogP -0.66, HBA 3, HBD 3, PSA 52.49, QED 0.48
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cc(OC)ccc3OC)c3c2oc2ccccc23)cc1
InChIKey: SHXQXLJFESTKDP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCOC(=O)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1OC)CCCC2
InChIKey: CDRWHDFUDSLBOV-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 412.49, ALogP 2.68, HBA 8, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CCOC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: ZGOHPVFFWMLVKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.47, ALogP 2.92, HBA 4, HBD 4, PSA 126.04, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3nc(C(F)(F)F)nn23)cc1
InChIKey: YDDRNICHOGPHSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.44, ALogP 4.55, HBA 6, HBD 0, PSA 64.33, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)c(OC)c1
InChIKey: RPKUYMGAJFMAPV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CC(C)Oc1c(C(=O)O)cc(CCn2cnc3c2NC=NCC3O)c2c1CCCC2
InChIKey: AXOIUKARPMFRSC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 412.49, ALogP 2.98, HBA 7, HBD 3, PSA 108.97, QED 0.67
Compound (SMILES): COc1ccc(OC)c(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)c1
InChIKey: CJWWJPSCWFVUGP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC(C)CC(C)C1
InChIKey: BUEFUOFMOXJXAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.85, ALogP 3.07, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): CCCCCC[C@H](C)OC(=O)CC(=O)CBr
InChIKey: XYVHUTVZCCRZPW-JTQLQIEISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 293.2, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1C
InChIKey: SVXXPPLAFVELIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): COC(=O)CC(CCc1cccc(C(=N)N)c1)c1cccc(C(=N)N)c1
InChIKey: BJHNYPYYKUGEQS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 4, PSA 126.04, QED 0.33
Compound (SMILES): Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: DLPBGDZVEDZHMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 3.84, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2oc3ccccc3c21
InChIKey: KSNGBGDOXXRLBY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.45, ALogP 4.9, HBA 7, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): N=C(N)c1ccc(CCC(CC(=O)O)c2cccc(C(=N)N)c2)cc1
InChIKey: CZMBCKCIGRXHMR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 338.41, ALogP 2.45, HBA 3, HBD 5, PSA 137.04, QED 0.37
Compound (SMILES): CC(C)=NOCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: SFUYYJBEEVCHBT-WLHGVMLRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccccc2OC)c2oc3ccccc3c21
InChIKey: BJKAHBCPRIGDFP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(N)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: OSNDCSGQAUQGAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.4, ALogP 1.47, HBA 6, HBD 2, PSA 115.77, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: SDUXPKISILVLFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(C)(C)C1
InChIKey: LLHVKHAZWXZVQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.85, ALogP 3.21, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2cccc(C(F)(F)F)c2c1
InChIKey: UXTGUAXZRZHQJJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 418.38, ALogP 3.48, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): COC(=O)CC(CCc1ccc(C(=O)OC)cc1)c1cccc(C(=N)N)c1
InChIKey: YJHQJYCQSFPDGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.43, ALogP 3.04, HBA 5, HBD 2, PSA 102.47, QED 0.42
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CCC(=O)c2cccc(C(=N)N)c2)cc1
InChIKey: KKNROWNQSDBWFT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.36, ALogP 2.07, HBA 3, HBD 4, PSA 116.81, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCOC(=O)CC(CCc1ccccc1)c1cccc(C(=N)N)c1
InChIKey: TYUUTJJTPOUFJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 324.42, ALogP 3.64, HBA 3, HBD 2, PSA 76.17, QED 0.44
Compound (SMILES): CCOC(=O)CC(CCc1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1
InChIKey: YFFCSWPASKXTLR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.47, ALogP 2.92, HBA 4, HBD 4, PSA 126.04, QED 0.31