lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCCCC3)c2)c1F
InChIKey: OSXDMSYVOBGVQD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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 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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.4, ALogP 4.82, HBA 4, HBD 1, PSA 56.73, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(C(=O)Oc2ccc3nc(S(N)(=O)=O)sc3c2)cc1
InChIKey: PPMQSWWSMXSHBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.47, ALogP 2.22, HBA 7, HBD 1, PSA 102.59, QED 0.53
Compound (SMILES): CN(C)c1ccc(C(=O)Oc2ccc3nc(S(N)(=O)=O)sc3c2)cc1
InChIKey: PBHAINASYIYBAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.45, ALogP 2.23, HBA 7, HBD 1, PSA 102.59, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)Cc3ccc(Cl)cc3)cc2s1
InChIKey: MTEUZRMFJMJGDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.85, ALogP 2.75, HBA 6, HBD 1, PSA 99.35, QED 0.55
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 = 75000 nM (pChEMBL 4.119999885559082)
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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](CO)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: AGACGKXRGJHJFX-GECRCPRRSA-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 613.76, ALogP 0.45, HBA 8, HBD 7, PSA 189.98, QED 0.13
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1cccc(Cl)c1
InChIKey: FSMXJLAATHSRCB-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 260.68, ALogP 3.27, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1
InChIKey: YGPKJFYMSVJDNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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)N3CCN(C)CC3)c2)c1F
InChIKey: SYCCFLRCHIVQTH-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 481.5, ALogP 3.92, HBA 6, HBD 2, PSA 104.77, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCOCC3)c2)c1F
InChIKey: YKQXJKDDIRGZTH-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 468.46, ALogP 4.01, HBA 6, HBD 2, PSA 110.76, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: JNPPUDITRHGYEM-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 440.45, ALogP 4.55, HBA 5, HBD 2, PSA 101.53, QED 0.43
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)C2(CCCC2)c2c(O)nc(-c3ccccc3)nc21
InChIKey: RCBKEDINQSCQRZ-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 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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 673.84, ALogP 2.73, HBA 8, HBD 3, PSA 162.02, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)c3ccccc3)cc2s1
InChIKey: NIAKACXIACUKAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.38, ALogP 2.16, HBA 6, HBD 1, PSA 99.35, QED 0.58
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(-n3ccnc3)c2)c1F
InChIKey: ZPNZRLKRYUKJLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.66, ALogP 1.5, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): COC(=O)c1cccc(C(=O)c2ccc(Cl)cc2)c1C(=O)O
InChIKey: WAMITHUMEPIKMD-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.71, ALogP 3.06, HBA 4, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CC/C=C/C(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: JVFUZYWHCQKPEN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.42, ALogP 2.04, HBA 5, HBD 2, PSA 84.5, QED 0.55
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): CCCCCC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: QEOKIVRIMGTLBP-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 gamma (PPAR gamma) ligand binding domain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 2.66, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: UOJFGEAPSYQDIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 282.37, ALogP 3.25, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): O=C(O)C(F)(F)C(F)(F)C(=O)O
InChIKey: YUDUFRYTKFGQCL-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 190.05, ALogP 0.43, HBA 2, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
InChIKey: IPBOROXXRHATRV-IFMALSPDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
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 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 = 101 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 4.92, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N2C[C@@H]1CC(OC)=C2C(=O)O
InChIKey: PYSYMYSZJUFVOS-BQBZGAKWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of hydrolysis of nitrocefin after 5 min pre-incubation with P99 beta-lactamases (class C)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 225.24, ALogP 0.82, HBA 3, HBD 1, PSA 66.84, QED 0.77
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 WT IIIB
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 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): COc1cc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc(C(=O)N(C)C)c1
InChIKey: CEEZQPBILSGNKK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 665.82, ALogP 3.44, HBA 7, HBD 3, PSA 152.79, QED 0.13
Compound (SMILES): CN(C)C(=O)c1cccc(C(=O)c2ccc(Cl)cc2)c1C(=O)O
InChIKey: RCSXVGZNIDJSIJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 331.76, ALogP 2.97, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)Cc1cccc(C(=O)c2ccc(Cl)cc2)c1C(=O)O
InChIKey: DRKVDTZYFBGFNB-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 318.71, ALogP 2.9, HBA 3, HBD 2, PSA 91.67, QED 0.83
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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: 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): COCCOC(=O)N1CCC(C(C(=O)O)N(CCOC)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IIBGHLQTRXDEKI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
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: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
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: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(O)cc1
InChIKey: YGTUPRIZNBMOFV-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.23, ALogP 2.32, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1cccc(-c2nc(N)c3c(C)c(C)n([C@H](C)c4ccccc4)c3n2)c1
InChIKey: IQMPKJPPLMCRRO-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 = 83 nM (pChEMBL 7.079999923706055)
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: 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
Compound (SMILES): Cc1ccc([C@@H](C)n2c3ccccc3c3c(N)nc(-c4ccccc4)nc32)cc1
InChIKey: UINZDPCTFNJMLD-QGZVFWFLSA-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 = 14 nM (pChEMBL 7.849999904632568)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.5, ALogP 3.94, HBA 6, HBD 2, PSA 121.84, QED 0.38
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1F
InChIKey: AACZKDSCHVAQQK-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 502.52, ALogP 5.81, HBA 5, HBD 2, PSA 101.53, QED 0.23
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(CCc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: RKPWNENDRHTTBF-MRSBGTAOSA-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 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 611.78, ALogP 6.23, HBA 8, HBD 1, PSA 111.6, QED 0.22
Compound (SMILES): CCCCCCCc1c(O)nc2ccccc2c1O
InChIKey: NPJSBHRVMHKFAJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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 30 uM Dihydrofolate reductase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 517.6, ALogP 2.26, HBA 6, HBD 2, PSA 125.48, QED 0.58
Compound (SMILES): O=C1/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: MXMYPBSERJJAEX-QDEBKDIKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.04, ALogP 4.29, HBA 5, HBD 1, PSA 97.51, QED 0.32
Compound (SMILES): O=C(O)CNC(=S)Nc1ccccc1
InChIKey: UWTLARNSDZXILM-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Compound was tested for inhibition of Gamma-amino-N-butyrate transaminase
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 210.26, ALogP 1.06, HBA 2, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 257.31, ALogP 2.88, HBA 3, HBD 0, PSA 39.07, QED 0.71
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(CCc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: DJXITUPRUAXMQZ-MRSBGTAOSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 610.79, ALogP 5.8, HBA 7, HBD 2, PSA 114.4, QED 0.29
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(Cc4cccc(OC)c4)C(=O)O3)[C@H]21
InChIKey: CWERXZGWAYOKSY-GGERONALSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 581.75, ALogP 6.48, HBA 7, HBD 0, PSA 91.37, QED 0.22
Compound (SMILES): CC(NCC1NCC(O)C1O)C(O)(c1ccccc1)c1ccccc1
InChIKey: YKDIBSLOOWMSJH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity towards Beta-galactosidase from Bovine liver
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 342.44, ALogP 0.59, HBA 5, HBD 5, PSA 84.75, QED 0.53
Compound (SMILES): OC1CNC(CNCc2ccco2)C1O
InChIKey: PZXVNBNMCOTOGT-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity towards Beta-Glucosidase from Almond
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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 30 uM Dihydrofolate reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.29, ALogP 1.86, HBA 4, HBD 2, PSA 81.7, QED 0.71
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O)C1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: NFNWLQLLWGPUFU-WMZHIEFXSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.63, ALogP 1.11, HBA 6, HBD 5, PSA 165.14, QED 0.23
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 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 = 1800 nM (pChEMBL 5.75)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 334.16, ALogP 3.74, HBA 4, HBD 2, PSA 80.39, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)C(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: UHVMGQPWQVBBPI-POHAHGRESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.25, ALogP 2.47, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): Cc1cn(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)cn1
InChIKey: LMYRFALJJDTPPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.44, ALogP 3.85, HBA 8, HBD 4, PSA 156.57, QED 0.25
Compound (SMILES): COc1cc(C(=O)N(C)C)cc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1OC
InChIKey: QBGZYGXKPBWKKM-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 486.48, ALogP 4.26, HBA 7, HBD 2, PSA 119.99, QED 0.36
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: 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 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for in vitro inhibition of the displacement of [3H]FOXY from mu opioid receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.38, ALogP 3.88, HBA 3, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): CCCN(CCC)c1c(O)nc(-c2c(C)cc(C)cc2OC)nc1CC
InChIKey: SATAQXRRCQZNPZ-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 357.5, ALogP 4.66, HBA 5, HBD 1, PSA 58.48, QED 0.74
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: YUWSFQQPCKKPJG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
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: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.07, ALogP 4.21, HBA 2, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C2(C)CC2)cc1
InChIKey: KNSZCFJFZZYMNV-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 205.26, ALogP 2.43, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)C(C)C)cc1
InChIKey: VYJJVIXNXXKTFM-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 193.25, ALogP 2.29, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=C(CCCl)Nc1ccc(O)cc1
InChIKey: QMHVIXPPSYYGJY-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 199.64, ALogP 1.96, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@@H](C)c3ccccc3)c-2c1C
InChIKey: UEHRRIBODAEUFE-INIZCTEOSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 342.45, ALogP 5.37, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2ncnc(N[C@@H](C)c3ccccc3)c12
InChIKey: PQWKBENBHSNINP-HKUYNNGSSA-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 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.5, ALogP 5.83, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)n(C)c1=O
InChIKey: GKYFJQPCQAVEGW-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 359.47, ALogP 3.4, HBA 6, HBD 0, PSA 56.59, QED 0.72
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(OC)cccc2OC(F)F)n(CC)c1=O
InChIKey: WWGPETIWHIIOCU-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.48, ALogP 4.48, HBA 6, HBD 0, PSA 56.59, QED 0.58
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-LEWJYISDSA-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 = 1370 nM (pChEMBL 5.860000133514404)
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)C3CCNCC3)cc2)cc1
InChIKey: QPSBVVFMTSFAJY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.49, ALogP 2.09, HBA 5, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc(O)cc1
InChIKey: SSMYTAQHMUHRSK-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 165.19, ALogP 1.74, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): Cc1nccn1-c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: FPJQFZBVRKRMTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.44, ALogP 3.85, HBA 8, HBD 4, PSA 156.57, QED 0.25
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: KUPOJJBTUCGDJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.41, ALogP 3.54, HBA 8, HBD 4, PSA 156.57, QED 0.26
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccccc4)cnn3c2)cc1
InChIKey: QQGBJEHPZWGQFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@H]1[C@H](O)[C@]2(O)CO[C@@H]([C@@H]2O)N1O
InChIKey: JOBDOAKLPNMGKV-OEUXZGCXSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.38, ALogP -3.29, HBA 10, HBD 8, PSA 206.04, QED 0.23
Compound (SMILES): CCOC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIKey: VMTUVKNXDKTJOR-LTAJLKHCSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 394.42, ALogP -1.42, HBA 8, HBD 6, PSA 162.34, QED 0.24
Compound (SMILES): CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21
InChIKey: XPDDXCKDXJEOPS-WPWBMXPQSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.53, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.53
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: AAEKULYONKUBOZ-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 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C=CCC/C=C/C(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: RPDMEPZEYWCUIG-VOTSOKGWSA-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 388.49, ALogP 2.94, HBA 5, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): CN(C)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: NQEZOAWZPBBAGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.41, ALogP 3.42, HBA 7, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-JOCCSCBKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: CJNYEVSPMJVADZ-NRFANRHFSA-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.65, ALogP 2.05, HBA 5, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): c1ccc(-c2nn[nH]n2)nc1
InChIKey: LQWXEEDCMLEVHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 147.14, ALogP 0.26, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): Cc1ccc(N)cc1NC(=O)c1ccc(N)cc1
InChIKey: WYPQPRSRZBJKIC-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.41, HBA 3, HBD 3, PSA 81.14, QED 0.71
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(Cl)c(N)c2)cc1
InChIKey: NYFMLKFVNPVUMD-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 261.71, ALogP 2.76, HBA 3, HBD 3, PSA 81.14, QED 0.73
Compound (SMILES): CCCCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: UZWVYQKNDVAHCI-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.52, ALogP 3.39, HBA 5, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: OSFBWGGLZKVPHN-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.49, ALogP 3, HBA 5, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): C=CCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: MACFLQMXRAQFTF-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.45, ALogP 2.38, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C(O)CCc1cc(I)c(O)c(I)c1
InChIKey: REWXSFYNOFYMNX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.97, ALogP 2.62, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CC(C)C(=O)Nc1ccc(O)cc1
InChIKey: BSMSPBFXRDSSPW-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 179.22, ALogP 1.99, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CC1(C(=O)Nc2ccc(O)cc2)CC1
InChIKey: BTRRICDGKKNRHX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 191.23, ALogP 2.13, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CC(C)[C@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-XYEMOUPBSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CC(C)[C@@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-DRVYDUGISA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CC(C)[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-NTBNWUQQSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCCN=C(N)N)C(=O)O
InChIKey: VJOJHSALQLTZEN-HZMBPMFUSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.46, ALogP -2.27, HBA 6, HBD 7, PSA 226.3, QED 0.09
Compound (SMILES): CCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: ILTCMGUVAAYHSE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.55, ALogP 2.96, HBA 6, HBD 2, PSA 122.24, QED 0.6
Compound (SMILES): CNC(=O)[C@H](CC1CCCN(C(=N)N)C1)NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1
InChIKey: LAWJGTHRQJWMDO-GDRMZMBQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 589.74, ALogP 1.13, HBA 5, HBD 4, PSA 151.93, QED 0.22
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2cccnc2)C(=O)c2nccs2)C1
InChIKey: ZPGGLTQSTGTHQO-DCYPJBMNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 644.8, ALogP 2.12, HBA 8, HBD 3, PSA 165.68, QED 0.14
Compound (SMILES): C#CC(O)C12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
InChIKey: PNYTVFWLOYBJNO-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC12CCC3C(CCC4=CCCCC43C)C1C[C@H](Br)C2=O
InChIKey: GSOJBPSBUAABDR-UKWBUSNESA-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CC(=O)OCC12CCCC=C1CCC1C2CCC2(C)C(O)CCC12
InChIKey: WYLVHBJTPIXZSO-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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 332.48, ALogP 4.24, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O
InChIKey: OSVMTWJCGUFAOD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)P(=O)(O)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: MMUDSKLTJHHBFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on HIV-1 reverse transcriptase activity using poly(rA)-oligo(dT) template primer
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.18, ALogP 0.29, HBA 9, HBD 5, PSA 254.21, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCC1CCNCC1)C(=O)O
InChIKey: SJEPNHXPOPWSIK-KSSFIOAISA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 442.51, ALogP -0.54, HBA 6, HBD 6, PSA 173.93, QED 0.22
Compound (SMILES): Cc1c(F)c(Oc2cccc(OC(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: HEHAHFSXWKGXJN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.42, ALogP 5.32, HBA 5, HBD 2, PSA 90.45, QED 0.4
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1cccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: UHOFKENGYRPPMV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 385.29, ALogP 3.16, HBA 5, HBD 1, PSA 93.14, QED 0.87
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)nc1O
InChIKey: VTMCNGMNFBAFFD-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.47, ALogP 4.41, HBA 5, HBD 1, PSA 58.48, QED 0.81