lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: VNLZTPINKMHMPX-KFIMKLJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity against Adipocyte lipid binding protein
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
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: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.47, ALogP 4.56, HBA 7, HBD 2, PSA 104.12, QED 0.41
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
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): 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: Binding affinity against thrombin
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 553.69, ALogP 1.11, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N(C)C)c2)c1F
InChIKey: WKTQHMDHPOBDIS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
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 A431 cell adhesion to fibronectin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
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): NC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: PFDMWGKCXRICRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
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): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GXRBRPDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 557.73, ALogP 3.24, HBA 7, HBD 3, PSA 109.36, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: ZLIFBEQOPADLNO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCCC3)c2)c1F
InChIKey: CTTOKHCJNJMEPL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 Almond
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 228.32, ALogP -0.47, HBA 5, HBD 4, PSA 64.52, QED 0.56
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: ZAQLTGAFVMGUMB-YKNYVSNTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
InChIKey: AVRPDIOCAAWICH-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 = 320 nM (pChEMBL 6.5)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.49, ALogP 5.16, HBA 5, HBD 2, PSA 101.53, QED 0.39
Compound (SMILES): O=c1c(C(c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: QKTZQXBYQAXPDG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 74131.02 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: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
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): 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: Binding affinity against thrombin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: Binding affinity against thrombin
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.41, ALogP 4.72, HBA 6, HBD 2, PSA 99.04, QED 0.35
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
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(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nc3ccccc3s2)C1
InChIKey: DBUMLGUZNUTCBH-WTZZRBGHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
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 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity to inhibit mutant HIV-1 rRT activity in Y181C
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.84, ALogP 3.37, HBA 3, HBD 2, PSA 93.02, QED 0.75
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
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: Inhibition of thrombin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 564.66, ALogP 2.95, HBA 8, HBD 1, PSA 131.91, QED 0.36
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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(Oc2cc(C(=O)N(C)C)cc(C(=O)N(C)C)c2)c1F
InChIKey: KEYGRXSTZMMMNP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.5, ALogP 3.94, HBA 6, HBD 2, PSA 121.84, QED 0.38
Compound (SMILES): CC1CC2N=C(N)N=C(N)C2CC1C
InChIKey: KQNSOABYMIHDJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.31, ALogP 2.88, HBA 3, HBD 0, PSA 39.07, QED 0.71
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 constant against Dihydrofolate reductase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.29, ALogP 1.86, HBA 4, HBD 2, PSA 81.7, QED 0.71
Compound (SMILES): Cc1cn(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)cn1
InChIKey: LMYRFALJJDTPPD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Tested for in vitro inhibition of the displacement of [3H]mazindol from GABA receptor
Measurement: Ki = 6950 nM (pChEMBL 5.159999847412109)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 506.58, ALogP 2.59, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCNCC3)cc2)cc1
InChIKey: QPSBVVFMTSFAJY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.49, ALogP 2.09, HBA 5, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): Cc1nccn1-c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: FPJQFZBVRKRMTC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.41, ALogP 3.54, HBA 8, HBD 4, PSA 156.57, QED 0.26
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: AAEKULYONKUBOZ-AQZKVIQRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 2335 nM (pChEMBL 5.630000114440918)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: NQEZOAWZPBBAGJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 29666 nM (pChEMBL 4.53000020980835)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): c1ccc(-c2nn[nH]n2)nc1
InChIKey: LQWXEEDCMLEVHU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 147.14, ALogP 0.26, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: ILTCMGUVAAYHSE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 589.74, ALogP 1.13, HBA 5, HBD 4, PSA 151.93, 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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.42, ALogP 5.32, HBA 5, HBD 2, PSA 90.45, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: NMPOSNRHZIWLLL-HEWHGDCOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 9057 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-LTMIRXACSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)Cc3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: SSACDUNHDNYWAZ-AZUAARDMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration which is required to cause 50% inhibition of Trypsin
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 479.51, ALogP 0.9, HBA 9, HBD 0, PSA 133.35, QED 0.33
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(C)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IOANZCGEYMTXEK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.6, ALogP 2.93, HBA 7, HBD 1, PSA 122.68, QED 0.47
Compound (SMILES): Nc1ccc(-c2ccc(N)c(O)c2)cc1O
InChIKey: ZGDMDBHLKNQPSD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.24, ALogP 1.93, HBA 4, HBD 4, PSA 92.5, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1
InChIKey: IRVGVLJCCVMVAY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.56, ALogP 2.09, HBA 7, HBD 2, PSA 131.47, QED 0.44
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)c(Cl)c2)C(=O)c2nccs2)C1
InChIKey: OYDBTBRYXPDRDL-SCXVOSTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 712.7, ALogP 4.03, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): Cc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1
InChIKey: BYDBBHVBHPKCHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 266.3, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.74
Compound (SMILES): COC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: SBYCYYMPCYJMTP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.52, ALogP 2.57, HBA 6, HBD 2, PSA 122.24, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1
InChIKey: HGCZRPPCNXJXAB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.58, ALogP 3.35, HBA 6, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): CC1CCC2C(N)=NC(N)=NC2C1
InChIKey: AUPBKMAUDTWWPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 180.25, ALogP 0.48, HBA 4, HBD 2, PSA 76.76, QED 0.57
Compound (SMILES): CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
InChIKey: YCOAEUYHPZQNMJ-ATTQYFOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 581.74, ALogP 1.89, HBA 7, HBD 3, PSA 152.79, QED 0.2
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(=O)C3)[nH]c2n(CCC)c1=O
InChIKey: RUHGOZFOVBMWOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Adenosine A1 receptor from rat forebrain membranes with N6-[3H]- cyclohexyladenosine
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 318.38, ALogP 1.54, HBA 6, HBD 1, PSA 89.75, QED 0.91
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCC2)C1
InChIKey: VTWLJGCFBJENLV-YHCMTOLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 629.81, ALogP 2, HBA 5, HBD 3, PSA 143.14, QED 0.24
Compound (SMILES): CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
InChIKey: IPBOROXXRHATRV-IRLDBZIGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: BLYHHTXBRXLLOI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 597.69, ALogP 3.9, HBA 8, HBD 1, PSA 135.57, QED 0.31
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIKey: RDLVGARUIUOEQM-VICIGFPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): N#Cc1cc(Cl)ccc1N/C(N)=N/C(=N)N
InChIKey: OXQILUPNLGVNIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 236.67, ALogP 0.83, HBA 2, HBD 4, PSA 124.07, QED 0.43
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: WHDJEAZLMYPLGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Inverse agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 260.68, ALogP 3.27, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1
InChIKey: FNURWSLLBXZLRC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 522.65, ALogP 3.3, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1
InChIKey: PYGZWPVJQNBFNS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.55, ALogP 2.71, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(OCc3ccc(C(F)(F)F)cc3)cccc2n1
InChIKey: KMWVEFVCYFWEAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.3, ALogP 3.39, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)CC1
InChIKey: IMQVPVWXNJYVAS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 476.55, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): O=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccccc1
InChIKey: XAUGWFWQVYXATQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-pNA as susbtrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.29, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-GWJPWWOOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2s1
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 178.21, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CZIHNRWJTSTCEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 8595 nM (pChEMBL 5.070000171661377)
Descriptors: MW 223.27, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: RLATZNIHDCUZGM-REINYZJRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 57368 nM (pChEMBL 4.239999771118164)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: NGJWCZYRIKMKEP-KFIMKLJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 25733 nM (pChEMBL 4.590000152587891)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(N)c(C)c2)ccc1N
InChIKey: NUIURNJTPRWVAP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.3, ALogP 3.13, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12
InChIKey: MUFHTXZKTCEFJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 541.73, ALogP 6.75, HBA 5, HBD 3, PSA 137.84, QED 0.15
Compound (SMILES): CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
InChIKey: DPKHZNPWBDQZCN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from underivatized resin
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 265.36, ALogP 3.52, HBA 3, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O
InChIKey: MAZCFXDIYXGRAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: XTTYEBLAICLDJE-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@@H](Cc2ccc3ccccc3c2)C1=O
InChIKey: UBHFIMZNODJJLQ-BMTNDILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 589.72, ALogP 1.87, HBA 7, HBD 3, PSA 152.79, QED 0.2
Compound (SMILES): c1cncc(-c2nc3ccccc3[nH]2)c1
InChIKey: BOUOQESVDURNSB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c56)CC[C@]4(C)C3CC[C@]12C
InChIKey: AGIZTRWBPPVJAN-RFLFVGJXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 731.97, ALogP 9, HBA 7, HBD 4, PSA 167.3, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant full length CA3 by stopped-flow CO2 hydration method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(Cl)cc2)cc1
InChIKey: HBPRCALADDGDIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP2 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.84, ALogP 2.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCCC4C3)[nH]c2n(CCC)c1=O
InChIKey: ZRCSOMMFTYAFJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for binding affinity against Adenosine A1 receptor from rat forebrain membranes, using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 344.46, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.91
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): C[C@@H](C[C@@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IUYQGCFVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
InChIKey: IBOFVQJTBBUKMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.16, ALogP 3.75, HBA 2, HBD 2, PSA 52.04, QED 0.81
Compound (SMILES): Nc1ccc2cc3ccccc3cc2c1
InChIKey: YCSBALJAGZKWFF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 3.58, HBA 1, HBD 1, PSA 26.02, QED 0.43
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: RIZVGEMZBPEENZ-GTCYTXIXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 723.87, ALogP 4.62, HBA 7, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc2c1Cc1ccccc1-2
InChIKey: POECHIXSIXBYKI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.28, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N)c(I)c1
InChIKey: YMNQSYWYYQDKJU-FKRPALPOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-PD 142308 to CCK-B receptor was determined
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 698.6, ALogP 5.41, HBA 5, HBD 5, PSA 146.54, QED 0.14
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(C)=O)[C@H]2S(=O)(=O)C1
InChIKey: BLNBFCPVEGNWAN-GXTWGEPZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration which is required to cause 50% inhibition of Trypsin
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.41, ALogP -0.33, HBA 9, HBD 0, PSA 133.35, QED 0.35
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(Cl)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: NFWWYOOKDKKRNX-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory concentration against calf thymus alpha polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.74, ALogP 3.81, HBA 5, HBD 1, PSA 93.14, QED 0.81
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C(Oc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12)c1ccc(-c2ccc(C(=O)Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1
InChIKey: FMNBKUDRCXZAOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 814.8, ALogP 5.09, HBA 12, HBD 4, PSA 270.08, QED 0.08
Compound (SMILES): Nc1ccc(Cc2ccc(N)cc2)cc1
InChIKey: YBRVSVVVWCFQMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.27, ALogP 2.44, HBA 2, HBD 2, PSA 52.04, QED 0.73