lovingscience/chembl-v37-raw-activities huggingface dataset:
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 constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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: 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 226.28, ALogP 2.05, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc1C(=O)N(C)C
InChIKey: GAEBEPXLMSRMNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(O)c12
InChIKey: PBKMOEOUERQYOC-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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: 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; Range: 20-23
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 18277 nM (pChEMBL 4.739999771118164)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 4295 nM (pChEMBL 5.369999885559082)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: Binding affinity against thrombin
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 523.66, ALogP 2.93, HBA 6, HBD 4, PSA 137.61, QED 0.15
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: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
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: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
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 of human Carbonic Anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.66, ALogP 2.78, HBA 5, HBD 4, PSA 128.38, QED 0.19
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(=O)O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AKZVQIPXPBAZMZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was evaluated for the inhibition of [3H]mazindol binding to norepinephrine (NE) transporter
Measurement: IC50 = 15756 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CC12CCCC=C1CCC1C2CCC2(C)C(O)CCC12
InChIKey: PTPHNYFLJRHMHK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
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 byHIV-1 integrase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
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): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(O)c12
InChIKey: DYWXNZMNTJKRLH-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
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): 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.56, ALogP 3.83, HBA 4, HBD 3, PSA 85.83, QED 0.67
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): Cc1c(F)c(Oc2cccc(OC(F)(F)F)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: ZUNSNYDRQGBKST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 412.44, ALogP 4.6, HBA 5, HBD 2, PSA 84.46, QED 0.44
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCCCN2C)c2ccccc21
InChIKey: ZACXBXOUYZFGFI-VWNXMTODSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.58, ALogP 4.17, HBA 4, HBD 2, PSA 77.04, QED 0.72
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: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.36, ALogP 4.12, HBA 5, HBD 3, PSA 107.24, QED 0.36
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 HeLa cell adhesion to fibronectin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): Cc1c(F)c(Oc2cccc(NS(C)(=O)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: MNFKOURSJFRDBM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
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: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
InChIKey: QLZOSNWYWZNEJT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
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: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: 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 = 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 688.81, ALogP 2.63, HBA 9, HBD 3, PSA 195.93, QED 0.07
Compound (SMILES): CC(c1ccccc1)N1C(=O)C2(CCCC2)c2c(O)ncnc21
InChIKey: SPLOAZKGDCVXMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 88400 nM (pChEMBL 4.050000190734863)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Ki = 26000 nM (pChEMBL 4.579999923706055)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 657.84, ALogP 3.03, HBA 7, HBD 3, PSA 152.79, QED 0.15
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
InChIKey: AVRPDIOCAAWICH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(C(=O)N(C)C)ccc2O)c1F
InChIKey: FFLUOHORAZSTDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCCCC3)c2)c1F
InChIKey: OSXDMSYVOBGVQD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.49, ALogP 5.16, HBA 5, HBD 2, PSA 101.53, QED 0.39
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1c1ccccc1n2-c1ccccc1
InChIKey: ZAFYHOKESFXOQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 336.4, ALogP 4.82, HBA 4, HBD 1, PSA 56.73, QED 0.5
Compound (SMILES): O=c1c(C(c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: QKTZQXBYQAXPDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 428.4, ALogP 4.2, HBA 7, HBD 3, PSA 121.11, QED 0.39
Compound (SMILES): O=c1c(C(c2cccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: NRVYMGXBZAQMHM-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1
InChIKey: YGPKJFYMSVJDNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 491.01, ALogP 3.47, HBA 6, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): Cn1ccnc1-c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: ANYDGTKZBSTRJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.44, ALogP 3.75, HBA 8, HBD 4, PSA 156.57, QED 0.25
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCOCC3)c2)c1F
InChIKey: YKQXJKDDIRGZTH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.46, ALogP 4.01, HBA 6, HBD 2, PSA 110.76, QED 0.42
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)C2(CCCC2)c2c(O)nc(-c3ccccc3)nc21
InChIKey: RCBKEDINQSCQRZ-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.47, ALogP 4.77, HBA 4, HBD 1, PSA 66.32, QED 0.71
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-UXXOXOCRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): COc1ccc(C[C@H]2C(=O)N(CCCc3ccccc3)CC(=O)N2CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)cc1
InChIKey: PWPUXJXGOLTDRT-DBESADCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 673.84, ALogP 2.73, HBA 8, HBD 3, PSA 162.02, QED 0.13
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(-n3ccnc3)c2)c1F
InChIKey: ZPNZRLKRYUKJLI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.41, ALogP 4.72, HBA 6, HBD 2, PSA 99.04, QED 0.35
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: RCNHPBQFWAPIOX-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.66, ALogP 1.5, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(O)cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: DQYCGWRYCVOWPT-JOTUXTEUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 659.81, ALogP 2.43, HBA 8, HBD 4, PSA 173.02, QED 0.12
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nc3ccccc3s2)C1
InChIKey: DBUMLGUZNUTCBH-WTZZRBGHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: UOJFGEAPSYQDIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 282.37, ALogP 3.25, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
InChIKey: IPBOROXXRHATRV-IFMALSPDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(N)c3c(C)c(C)n([C@H](C)c4ccccc4)c3n2)cc1
InChIKey: LSMFZOVDWLFPTR-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 4.92, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: GXWODWMYKXULHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity to inhibit HIV-1 Reverse transcriptase activity in K103N
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.84, ALogP 3.37, HBA 3, HBD 2, PSA 93.02, QED 0.75
Compound (SMILES): C[C@@H](c1ccccc1)n1c2ccccc2c2c(O)nc(-c3ccccc3)nc21
InChIKey: UPQOPYSTTKIBAT-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
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): COc1cc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc(C(=O)N(C)C)c1
InChIKey: CEEZQPBILSGNKK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
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): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIKey: AHUSMYLIXHLALB-OGCBTBFQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 665.82, ALogP 3.44, HBA 7, HBD 3, PSA 152.79, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1
InChIKey: UYFGGWJRPCRSHW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.61, ALogP 3.38, HBA 5, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2cccc(Cl)c2)C(=O)c2nccs2)C1
InChIKey: VADHIQCYDRQPNN-JOTUXTEUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(CCOC)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IIBGHLQTRXDEKI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 564.66, ALogP 2.95, HBA 8, HBD 1, PSA 131.91, QED 0.36
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: MVIVEASLSGRCJF-YADHBBJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.69, ALogP 1.89, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1
InChIKey: PWINFPFVCZSLBF-RTWAWAEBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.68, ALogP 0.9, HBA 6, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: GUZGCCVUYAYVHG-DQEYMECFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): COc1cccc(-c2nc(N)c3c(C)c(C)n([C@H](C)c4ccccc4)c3n2)c1
InChIKey: IQMPKJPPLMCRRO-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 4.92, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(O)cc(C(=O)N(C)C)c2)c1F
InChIKey: DQJSVLMAPDQKOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): Cc1ccc([C@@H](C)n2c3ccccc3c3c(N)nc(-c4ccccc4)nc32)cc1
InChIKey: UINZDPCTFNJMLD-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 378.48, ALogP 5.75, HBA 4, HBD 1, PSA 56.73, QED 0.43
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(C(=O)N(C)C)cc(C(=O)N(C)C)c2)c1F
InChIKey: KEYGRXSTZMMMNP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.5, ALogP 3.94, HBA 6, HBD 2, PSA 121.84, QED 0.38
Compound (SMILES): CCCCCCCc1c(O)nc2ccccc2c1O
InChIKey: NPJSBHRVMHKFAJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 259.35, ALogP 4.16, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2C(c2ccccc2)c2ccccc2)C(=O)c2nccs2)C1
InChIKey: JYUFNTNFKVETKI-GERCIDGTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 719.91, ALogP 4.31, HBA 7, HBD 3, PSA 152.79, QED 0.1
Compound (SMILES): CC1CC2N=C(N)N=C(N)C2CC1C
InChIKey: KQNSOABYMIHDJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 194.28, ALogP 0.72, HBA 4, HBD 2, PSA 76.76, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)N4CCOCC4)CC3)cc2)cc1
InChIKey: ICFOTHUAZLHTNP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 517.6, ALogP 2.26, HBA 6, HBD 2, PSA 125.48, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.31, ALogP 2.88, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): OC1CNC(CNCc2ccco2)C1O
InChIKey: PZXVNBNMCOTOGT-UHFFFAOYSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 212.25, ALogP -0.94, HBA 5, HBD 4, PSA 77.66, QED 0.52
Compound (SMILES): Nc1nc(N)[n+](-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: WZXDIDNXKGZFTJ-UHFFFAOYSA-O
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.29, ALogP 1.86, HBA 4, HBD 2, PSA 81.7, QED 0.71
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccc(Cl)c(Cl)c3)nc(N)c12
InChIKey: DVSGSWIPTYTWPR-AWEZNQCLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.34, ALogP 6.21, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2=O
InChIKey: LGMNYNVJHOKTDI-QDEBKDIKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.06, ALogP 3.96, HBA 4, HBD 2, PSA 80.39, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Cl)c(O)c(Cl)c1)C2=O
InChIKey: QBYUXBSIKVMXQE-QDEBKDIKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.16, ALogP 3.74, HBA 4, HBD 2, PSA 80.39, QED 0.47
Compound (SMILES): Cc1cn(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)cn1
InChIKey: LMYRFALJJDTPPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.44, ALogP 3.85, HBA 8, HBD 4, PSA 156.57, QED 0.25
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(C(=O)N(C)C)cc(O)c2O)c1F
InChIKey: QBMHZNICVBSUOF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.42, ALogP 3.65, HBA 7, HBD 4, PSA 141.99, QED 0.25
Compound (SMILES): C[C@]12N[C@H](Cc3ccc(N=C=S)cc31)c1ccccc12
InChIKey: IROZIFSXGAXYRY-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for in vitro inhibition of the displacement of (+)-[3H]pentazocine from sigma opioid receptor
Measurement: Ki = 4815 nM (pChEMBL 5.320000171661377)
Descriptors: MW 278.38, ALogP 3.88, HBA 3, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: YUWSFQQPCKKPJG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 506.58, ALogP 2.59, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): O=C(O)CC(c1ccccc1)c1cc(I)c(O)c(I)c1
InChIKey: FJMKBOARJDOGRW-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition constant for HCV NS3 protease substrate binding site
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 494.07, ALogP 4.21, HBA 2, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@@H](C)c3ccccc3)c-2c1C
InChIKey: UEHRRIBODAEUFE-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.45, ALogP 5.37, HBA 3, HBD 2, PSA 53.6, QED 0.52