lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCCNCc2ccccc2)cc1
InChIKey: PQXVVWVAONGGBU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 257.33, ALogP 2.86, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CC(CNCCOc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: MDMYMJUIQIOGGF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.49, ALogP 5.04, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): c1ccc(CNCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: DUNBEWFJOABTEX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 333.43, ALogP 4.43, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CFRFHWQYWJMEJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 181.24, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCCCCCC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: UIBJCQCDZWJCPQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.49, ALogP 3.05, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC12CCC3C(CCC4=CCCCC43C(F)F)C1CCC2=O
InChIKey: KMFWEHJTLFYKGK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.41, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)NN)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: IFLMQBXLILBRQM-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 485.65, ALogP 2.72, HBA 5, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CNC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: MVFBCJUJUYGZKY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.4, ALogP 3.9, HBA 5, HBD 3, PSA 110.32, QED 0.42
Compound (SMILES): O=C(NCCc1ccccc1)c1cccnc1
InChIKey: IWAOAHRHJXBSFV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.28, ALogP 2.05, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: KKDXXYCLOBEGKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.48, ALogP 5.02, HBA 5, HBD 2, PSA 101.53, QED 0.37
Compound (SMILES): COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc1C(=O)N(C)C
InChIKey: GAEBEPXLMSRMNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(O)c(C(=O)N(C)C)c2)c1F
InChIKey: HMXCOHULJKEDOK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(O)c12
InChIKey: PBKMOEOUERQYOC-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.43, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(=O)O)ccc43)cnc2n1
InChIKey: FVANIGOOFXRYPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range: 9.8-12
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.53, ALogP 4.04, HBA 9, HBD 3, PSA 153.37, QED 0.31
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: YGQAUDOSACJSSX-AQZKVIQRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 447.32, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-KQWXFDBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CCC3)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21
InChIKey: PTJOVSFAQHZLME-BVAGGSTKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.65, ALogP 4.65, HBA 4, HBD 3, PSA 85.83, QED 0.57
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CCc2ccccc2)C(=O)c2nccs2)C1
InChIKey: LAERJHXEXPFRGS-KEKPXRHTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 657.84, ALogP 3.11, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)C2C(c2ccccc2)c2ccccc2)C(=O)c2nccs2)C1
InChIKey: JYUFNTNFKVETKI-MBSRLZFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 719.91, ALogP 4.31, HBA 7, HBD 3, PSA 152.79, QED 0.1
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CC2CCCCC2)C(=O)c2nccs2)C1
InChIKey: PHTPDNUYIUJPMG-UWDVWBIHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 649.86, ALogP 3.45, HBA 7, HBD 3, PSA 152.79, QED 0.17
Compound (SMILES): CC(C)C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: GIJVGRKHXXKHAE-DJHGOXGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 609.8, ALogP 2.52, HBA 7, HBD 3, PSA 152.79, QED 0.18
Compound (SMILES): CCCC[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: ZBPGKEZKJGALEX-DJHGOXGWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 609.8, ALogP 2.67, HBA 7, HBD 3, PSA 152.79, QED 0.17
Compound (SMILES): O=c1oc2ccccc2c(O)c1C1c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21
InChIKey: PMUHMVLTTXRCBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.41, ALogP 5, HBA 8, HBD 1, PSA 120.09, QED 0.33
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc([S+]([O-])N(C)C)c2)c1F
InChIKey: NURLQPHIVLDBNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 446.48, ALogP 4.12, HBA 6, HBD 2, PSA 107.52, QED 0.32
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)NN)cc3)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: JXVCUFZHOLMKJA-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 523.66, ALogP 2.93, HBA 6, HBD 4, PSA 137.61, QED 0.15
Compound (SMILES): CCCN(C(=O)N[C@H](C)c1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: ULYSBKOLJAVXSU-ZZTVPSNHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 590.83, ALogP 6.13, HBA 4, HBD 1, PSA 72.96, QED 0.26
Compound (SMILES): COc1c(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cccc1C(=O)N(C)C
InChIKey: XGYLPTNMXIDISC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: ODCQPRXPYQBGAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 444.4, ALogP 3.9, HBA 8, HBD 4, PSA 141.34, QED 0.33
Compound (SMILES): O=c1c(Cc2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: OMERDYXUETUPTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 368.3, ALogP 2.31, HBA 8, HBD 4, PSA 141.34, QED 0.42
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
InChIKey: XROPNBXWSHATDQ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 497.67, ALogP 2.64, HBA 5, HBD 4, PSA 128.38, QED 0.19
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(O)nc(-c3ccccc3)nc21
InChIKey: UPQOPYSTTKIBAT-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.44, ALogP 5.57, HBA 4, HBD 1, PSA 50.94, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: FAZPZNCEAZRGPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.39, ALogP 1.9, HBA 6, HBD 1, PSA 99.35, QED 0.67
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: CRFVEDCLMMPTKU-YKNYVSNTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)cc2)c(N)c1
InChIKey: NYBSPKHLPLIOTP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.29, ALogP 2.41, HBA 3, HBD 3, PSA 81.14, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: YIWPDTBPOFQKDA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.58, ALogP 4.22, HBA 5, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc(Sc4ccccc4)cc3)cnc2n1
InChIKey: LMHGBFYJFBCPAH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.51, ALogP 4.03, HBA 8, HBD 2, PSA 103.6, QED 0.49
Compound (SMILES): COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1[nH]c(N)nc1-c1cc(O)c3ncc(O)c(O)c3c1O)=NO2
InChIKey: ZFABPBNMLSLYSF-QPPBQGQZSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 682.28, ALogP 2.11, HBA 12, HBD 8, PSA 228.66, QED 0.18
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)NN)c(F)c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: JVMDOGKNHONBDA-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.64, ALogP 2.86, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1F)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
InChIKey: YXDSUUZDJGTOTC-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 515.66, ALogP 2.78, HBA 5, HBD 4, PSA 128.38, QED 0.19
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)c(F)c1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
InChIKey: WOZDSOAXIWXJKP-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 515.66, ALogP 2.78, HBA 5, HBD 4, PSA 128.38, QED 0.19
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(O)C(N)=O)c2)c1F
InChIKey: IGPMEYFQLIPWOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.4, ALogP 3.06, HBA 6, HBD 4, PSA 144.54, QED 0.34
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(=O)O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AKZVQIPXPBAZMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.38, ALogP 4.16, HBA 5, HBD 3, PSA 118.52, QED 0.4
Compound (SMILES): CCOC(=O)Cc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: GLIUNQHLAMGIRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.43, ALogP 4.64, HBA 6, HBD 2, PSA 107.52, QED 0.3
Compound (SMILES): CCCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: VNLZTPINKMHMPX-KFIMKLJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for the inhibition of [3H]WIN-35428l binding to dopamine transporter
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)c2ccc(N)cc2)cc1
InChIKey: ZLSMCQSGRWNEGX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 212.25, ALogP 2.08, HBA 3, HBD 2, PSA 69.11, QED 0.59
Compound (SMILES): COc1ccc(N)cc1NC(=O)c1ccc(N)cc1
InChIKey: WMIDAQSLNKNUOX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.11, HBA 4, HBD 3, PSA 90.37, QED 0.73
Compound (SMILES): C/C=C/CC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: FRKDCROOGBHQRN-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.45, ALogP 2.38, HBA 5, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): CC/C=C/C(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: BPOMMGRTEJVDIK-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.45, ALogP 2.38, HBA 5, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: NPAIQLABMWXCJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.47, ALogP 2.61, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC12CCCC=C1CCC1C2CCC2(C)C(O)CCC12
InChIKey: PTPHNYFLJRHMHK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 274.45, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 256.43, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: USKPTQBBWNBVFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 455.47, ALogP 4.56, HBA 7, HBD 2, PSA 104.12, QED 0.41
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(O)c12
InChIKey: DYWXNZMNTJKRLH-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.88, ALogP 5.68, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): CCCOc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OCCC)c1
InChIKey: NUFPXLHULBEFSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 396.5, ALogP 3.69, HBA 8, HBD 3, PSA 121.2, QED 0.5
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(O)c12
InChIKey: DYWXNZMNTJKRLH-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.88, ALogP 5.68, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): COc1ccc(CCB(O)O)cc1
InChIKey: RWPNEJOLOHADOQ-UHFFFAOYSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 180.01
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)cc2)C(=O)c2nccs2)C1
InChIKey: VTQJRINODAZATN-JOTUXTEUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCCCN2)c2ccccc21
InChIKey: XJBDPLQRSBIOLA-OFNKIYASSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 433.56, ALogP 3.83, HBA 4, HBD 3, PSA 85.83, QED 0.67
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@@H]2CCCCN2)c2ccccc21
InChIKey: XJBDPLQRSBIOLA-REWPJTCUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 433.56, ALogP 3.83, HBA 4, HBD 3, PSA 85.83, QED 0.67
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCC1CCNCC1
InChIKey: MJFHIPWYLPQUTQ-KXBFYZLASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.54, ALogP -0.2, HBA 6, HBD 5, PSA 165.14, QED 0.25
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(C(=O)O)cc4)C(=O)O3)[C@H]21
InChIKey: SJFBUCGDRXJLSO-NXGGONJNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.75, ALogP 5.74, HBA 6, HBD 2, PSA 122.24, QED 0.31
Compound (SMILES): Cc1c(F)c(Oc2cccc(OC(F)(F)F)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: ZUNSNYDRQGBKST-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.34, ALogP 5.44, HBA 5, HBD 2, PSA 90.45, QED 0.3
Compound (SMILES): O=c1c(Cc2ccc(Cc3c(O)oc4ccccc4c3=O)cc2)c(O)oc2ccccc12
InChIKey: YROLLGZXFBOPPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): Cc1c(F)c(Oc2cccc(CN(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: DQTMNMNOSWBIOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.44, ALogP 4.6, HBA 5, HBD 2, PSA 84.46, QED 0.44
Compound (SMILES): CCCCCCCCC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: VFIIXMUTKMMZAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.55, ALogP 3.83, HBA 5, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: NDFNNAKZGHJJMW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.6, ALogP 4.56, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): CCCCCCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: QXFDWRCPFASXFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.58, ALogP 4.17, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): CCCCCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: SOXZJSXGGRMXDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.55, ALogP 3.78, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2CC(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
InChIKey: PWMRLNWGBVVJQG-LBAQZLPGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 553.69, ALogP 1.11, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21
InChIKey: LQBLSQUSWJJCSP-XRTFMURDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV protease enzyme
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.73, ALogP 3.24, HBA 7, HBD 3, PSA 109.36, QED 0.45
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCCCN2C)c2ccccc21
InChIKey: ZACXBXOUYZFGFI-VWNXMTODSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.58, ALogP 4.17, HBA 4, HBD 2, PSA 77.04, QED 0.72
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: QDDJSXCKOULAAU-WTOKIVCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 597.76, ALogP 1.47, HBA 7, HBD 6, PSA 169.75, QED 0.17
Compound (SMILES): CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(CCc3cccc(F)c3)C[C@@H]21
InChIKey: MYHMUTRJJUPFSG-SEIBCYHCSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D receptor stably expressed in chinese hamster cells (CHO cells)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.56, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): COc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: JEKZQUJYJLAANC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 385.37, ALogP 4.55, HBA 5, HBD 2, PSA 90.45, QED 0.48
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N(C)C)c2)c1F
InChIKey: WKTQHMDHPOBDIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.41, ALogP 4.6, HBA 5, HBD 2, PSA 84.46, QED 0.47
Compound (SMILES): Cc1c(F)c(Oc2cccc(N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: OGLUIQADIHCVKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 370.36, ALogP 4.12, HBA 5, HBD 3, PSA 107.24, QED 0.36
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CCC)c1=O
InChIKey: SSFRJXYZDIUKJJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.55, ALogP 4.88, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CC(F)(F)F)c1=O
InChIKey: HVBJSCZLALGKMU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.5, ALogP 5.03, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: CLKBXQUHUHIIKD-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human HT1080 cell adhesion to fibronectin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.25, ALogP 2.67, HBA 6, HBD 0, PSA 103.58, QED 0.28
Compound (SMILES): Cc1cc(/N=N/c2ccccc2C)ccc1N
InChIKey: PFRYFZZSECNQOL-WUKNDPDISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(OC)cccc2OC)n(CC)c1=O
InChIKey: AYWACOPDGDMANU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.5, ALogP 3.88, HBA 6, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): C=CCC/C=C/C(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: PMPZTQFVORQWOA-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.46, ALogP 2.6, HBA 5, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): Cc1c(F)c(Oc2cccc(NS(C)(=O)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: MNFKOURSJFRDBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 3804 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.45, ALogP 3.91, HBA 6, HBD 3, PSA 127.39, QED 0.37
Compound (SMILES): Cc1c(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cccc1N(C)C
InChIKey: FJNHBDWPDJOEEE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 412.44, ALogP 4.91, HBA 5, HBD 2, PSA 84.46, QED 0.44
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc([N+](=O)[O-])c2)c1F
InChIKey: SRGJGTNJPJZIMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.34, ALogP 4.45, HBA 6, HBD 2, PSA 124.36, QED 0.27
Compound (SMILES): CC12CCC3C(CCC4=CCCCC43C)C1C[C@@H](Br)C2=O
InChIKey: GSOJBPSBUAABDR-GFJUSKSSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CC12CCC3C(CCC4=CCCCC43CO)C1CCC2O
InChIKey: WEXKAORQQXRDCM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(=O)OC1CCC2C3CCC4=CCCCC4(CO)C3CCC12C
InChIKey: SHRUZOYPFWLBFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.48, ALogP 4.24, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
InChIKey: QLZOSNWYWZNEJT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): NC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: PFDMWGKCXRICRV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP -0.3, HBA 3, HBD 1, PSA 80.47, QED 0.67
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@@](N)(Cc3ccccc3)C2=O)[C@@H]1O
InChIKey: MJWDBCUSOIFRIS-RIFZZMRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity was evaluated against thrombin (FIIa)
Measurement: IC50 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GXRBRPDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: VWSBHFWKGOESTL-BOSQQAFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.75, ALogP 2.53, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: LQBLSQUSWJJCSP-UZIBIQIJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.73, ALogP 3.24, HBA 7, HBD 3, PSA 109.36, QED 0.45
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: OTQLJNJNLYZVFY-JOTUXTEUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 688.81, ALogP 2.63, HBA 9, HBD 3, PSA 195.93, QED 0.07
Compound (SMILES): CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)n(C)c1=O
InChIKey: RGTMBVZHQAXNNL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCN=C(N)N
InChIKey: IDTGIVSZMCVQCC-GUYCJALGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.54, ALogP -1.15, HBA 6, HBD 6, PSA 217.51, QED 0.09
Compound (SMILES): O=C(O)CCCc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIKey: PBCSZTCIOAKNOF-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.32, ALogP 3.02, HBA 3, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CC(c1ccccc1)N1C(=O)C2(CCCC2)c2c(O)ncnc21
InChIKey: SPLOAZKGDCVXMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 309.37, ALogP 3.1, HBA 4, HBD 1, PSA 66.32, QED 0.93
Compound (SMILES): COc1ccc(C(=O)N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: ZLIFBEQOPADLNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): O=C1N(c2ccccc2)c2ncnc(O)c2C12CCCC2
InChIKey: NOYXOIBZIDBUHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.31, ALogP 2.67, HBA 4, HBD 1, PSA 66.32, QED 0.87
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCCC3)c2)c1F
InChIKey: CTTOKHCJNJMEPL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.46, ALogP 4.77, HBA 5, HBD 2, PSA 101.53, QED 0.41
Compound (SMILES): OC1CNC(CNCc2cccs2)C1O
InChIKey: OKMVGPCMRNTUSN-UHFFFAOYSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory activity towards Alpha-mannosidase from Jack bean
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 228.32, ALogP -0.47, HBA 5, HBD 4, PSA 64.52, QED 0.56
Compound (SMILES): Cc1ccc([C@H](C)n2c3ccccc3c3c(N)nc(-c4ccccc4)nc32)cc1
InChIKey: UINZDPCTFNJMLD-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 378.48, ALogP 5.75, HBA 4, HBD 1, PSA 56.73, QED 0.43
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: ZAQLTGAFVMGUMB-YKNYVSNTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(Cl)cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: MUGUPBQORMXUFS-JOTUXTEUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): Cc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: UKRYFUADBJXOAG-CVWZLOPKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 657.84, ALogP 3.03, HBA 7, HBD 3, PSA 152.79, QED 0.15
Compound (SMILES): CC(C)[C@H](F)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: ZKYVJVLJUGAHBJ-WTOKIVCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 599.75, ALogP 2.45, HBA 6, HBD 5, PSA 149.52, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: MTIISIIWETWJQO-XMGYLCLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 657.88, ALogP 2.21, HBA 8, HBD 6, PSA 169.75, QED 0.13
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
InChIKey: AVRPDIOCAAWICH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WTUHFTDBRBCODT-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 294.23, ALogP 3.63, HBA 2, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(C(C)(C)O)cc4)C(=O)O3)[C@H]21
InChIKey: ROJNHXCKEQBZQP-FNRVNODHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 609.8, ALogP 6.7, HBA 7, HBD 1, PSA 102.37, QED 0.22
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(C(=O)N(C)C)ccc2O)c1F
InChIKey: FFLUOHORAZSTDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39