lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: WZCMVISPLOMENV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.53, ALogP 3.31, HBA 8, HBD 1, PSA 128.04, QED 0.46
Compound (SMILES): CC1(C)Cc2c(sc3ncnc(NN)c23)CO1
InChIKey: DXSIYPPRTKDPLY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.33, ALogP 1.83, HBA 6, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cn3)c2)CC1
InChIKey: LTSQKLJTYCQIPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.48, ALogP 1.5, HBA 5, HBD 1, PSA 99.68, QED 0.84
Compound (SMILES): O=C(NCCCN1CCCC1=O)Nc1cc(Cl)ccc1Cl
InChIKey: QACKCADUGYPVMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.22, ALogP 3.13, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCC1CCCC1c1ccccc1
InChIKey: GTJKIXFJIJJNLT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.54, ALogP 3.21, HBA 4, HBD 2, PSA 80.2, QED 0.57
Compound (SMILES): SC1=NC2(CCCC2)N=C1c1ccccc1
InChIKey: QJHLSXXGFICROR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 230.34, ALogP 3.09, HBA 2, HBD 1, PSA 24.72, QED 0.72
Compound (SMILES): O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: MIWCELHLXXHHJL-OQKWZONESA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.45, ALogP 3.72, HBA 4, HBD 2, PSA 101.34, QED 0.33
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: YOQGGDROMYJHCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.44, ALogP 2.83, HBA 7, HBD 1, PSA 94.59, QED 0.72
Compound (SMILES): CCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12
InChIKey: ZDSKHJDFGSYCHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.46, ALogP 2.78, HBA 8, HBD 0, PSA 75.86, QED 0.49
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NCC4CCCO4)c([N+](=O)[O-])c3)n2)cc1
InChIKey: YAIAOSMCJKDGLK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.4, ALogP 4.21, HBA 7, HBD 1, PSA 103.32, QED 0.5
Compound (SMILES): C/C(=N\c1ccccc1N)c1c(C)cc(=O)n(O)c1O
InChIKey: SGJLINMLDNLWOS-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.29, ALogP 1.82, HBA 6, HBD 3, PSA 100.84, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1
InChIKey: MXZKCHBWKZKTQJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.45, ALogP 2.42, HBA 4, HBD 1, PSA 78.84, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: UDAFJXIOOIJOQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.4, ALogP 3.39, HBA 4, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(F)cc3)ccc21
InChIKey: FVFQBVARJKOEFR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 371.44, ALogP 3.55, HBA 4, HBD 3, PSA 71.31, QED 0.28
Compound (SMILES): Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1/C=C/c1ccc(F)cc1
InChIKey: KARZZQYCNOKDPL-JLHYYAGUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.42, ALogP 6.39, HBA 2, HBD 0, PSA 30.21, QED 0.31
Compound (SMILES): CCc1nnc2c(Nc3cc(OC)c(Cl)cc3OC)nc3ccccc3n12
InChIKey: SLRXDGUCAVMKPH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.84, ALogP 4.25, HBA 7, HBD 1, PSA 73.57, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2-n2ccnc2)c1
InChIKey: BMBIEPWPQGXTHC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.36, ALogP 1.7, HBA 6, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): CCOCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: YUOXLSQBWKLZEQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.45, ALogP 1.74, HBA 7, HBD 1, PSA 91.04, QED 0.6
Compound (SMILES): CC1CCN(C(=O)CCNC(=O)c2ccccc2)CC1
InChIKey: VNALYHNVQIOKPF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.36, ALogP 2.06, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCc1cc2cc(C(=O)N3CCN(c4ccccc4)CC3)sc2s1
InChIKey: SNMOBSPLEGOCQF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.52, ALogP 4.49, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OEJHMGOOMVMXPF-UPNGQEOPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.63, ALogP -1.36, HBA 7, HBD 6, PSA 214.02, QED 0.17
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccccc2Cl)CC1
InChIKey: NGAJEMYQZAUYQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.99, ALogP 2.63, HBA 7, HBD 0, PSA 99.85, QED 0.55
Compound (SMILES): CCc1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: BMIQCQSPFURJBI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.15, ALogP 3.86, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): O=C(Nc1nc[nH]n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: VHYZTYARFPXAMM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.86, ALogP 2.28, HBA 5, HBD 2, PSA 108.05, QED 0.84
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(O)nc3)s2)cc1
InChIKey: NQMNJLYSHKHSCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.79, QED 0.52
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(C(=O)O)cc3)s2)cc1.[Cl-]
InChIKey: XIJPGRLLTSQDLI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.5, ALogP 5.09, HBA 4, HBD 2, PSA 66.1, QED 0.44
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccccc1F
InChIKey: ADIDUSGLMOEIIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.37, ALogP 3.98, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: KUFGVVRRNFOLBP-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 325.25, ALogP 3.18, HBA 6, HBD 0, PSA 69.63, QED 0.69
Compound (SMILES): O=C(O)C12C[C@H]3C[C@@H](C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2
InChIKey: TXMQGLINAGKFRT-FLCJAFJVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.99, ALogP 3.6, HBA 6, HBD 1, PSA 78.67, QED 0.74
Compound (SMILES): CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1
InChIKey: LYELWAZEARKBQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 454.55, ALogP 3.98, HBA 4, HBD 2, PSA 91.4, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: JXXOWXYCJVMJDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.98, ALogP 5.67, HBA 5, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1
InChIKey: QYMCWGHGXZHHGG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 517.6, ALogP 2.04, HBA 8, HBD 1, PSA 114.48, QED 0.5
Compound (SMILES): CCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O
InChIKey: HWLQJERZQQSDMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.66, ALogP 4.69, HBA 8, HBD 1, PSA 76.46, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: QALIABISMNIWOW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.46, ALogP 4.54, HBA 8, HBD 1, PSA 134.07, QED 0.18
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIKey: NHISCFFWTPEBEL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 445.5, ALogP 1.55, HBA 6, HBD 2, PSA 135.87, QED 0.62
Compound (SMILES): CC[C@]1(c2ccccc2C)ON(c2ccccc2C(F)(F)F)C1=O
InChIKey: USNYYTLABKUUAW-QGZVFWFLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.33, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: CUHQQCFNTSQCIV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.37, ALogP 1.96, HBA 5, HBD 1, PSA 77.98, QED 0.59
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3Br)nc2n1
InChIKey: UVXHZFZQDVNJGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.17, ALogP 3.39, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCCCCO)C1
InChIKey: SJZPWAAOKOUDQY-CMPLNLGQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.31, ALogP 1.76, HBA 4, HBD 2, PSA 75.99, QED 0.68
Compound (SMILES): c1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1
InChIKey: AFVJVSLUFOZAOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.49, ALogP 5.47, HBA 8, HBD 0, PSA 86.82, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1C
InChIKey: IRCKNVKKQDYIDS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.6, ALogP 4.93, HBA 10, HBD 1, PSA 111.39, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIKey: GJEZKXXAOSTZRI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 338.32, ALogP 2.25, HBA 6, HBD 1, PSA 107.13, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIKey: QVWZUQMWPMNIGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.03, ALogP 3.72, HBA 5, HBD 2, PSA 77.67, QED 0.41
Compound (SMILES): CSc1ccc(CN2CCC(CO)(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: HMXGHYPMLPTBOS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.96, ALogP 4.88, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1
InChIKey: LRHIYUTZZIVNLZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 569.73, ALogP 4.34, HBA 7, HBD 2, PSA 82.6, QED 0.32
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2CC1C
InChIKey: VUYZMMKGMLGODL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.59, ALogP 3.54, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1
InChIKey: MJJQMZXFPRSPKB-SFQUDFHCSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.43, ALogP 3.95, HBA 5, HBD 2, PSA 88.41, QED 0.5
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccccc2)c(C)o1
InChIKey: DDNXDDAEKQTPMB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.29, ALogP 2.69, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)CCl)cc1
InChIKey: WTUJTYDYKXFWIR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): O=C(O)Cn1c(Cc2ccccc2)nc2ccccc21
InChIKey: YGQSPVGSEYRMNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 2.71, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: VOMZMCCQWPREAO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 0, PSA 66.4, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SC(C)C)cc1
InChIKey: IZLZZNVITYHMJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.53, ALogP 5.04, HBA 6, HBD 0, PSA 60.17, QED 0.58
Compound (SMILES): C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: HVOFDEPSOOLGGX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.37, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(Cl)c2ccccc12
InChIKey: QOZADSWVTBGRKS-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 318.79, ALogP 3.69, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1
InChIKey: UZWOVUWNXLFNMM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.48, ALogP 3.78, HBA 4, HBD 1, PSA 71.41, QED 0.52
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: JINCUPVACKAPQS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.53, ALogP 4.33, HBA 8, HBD 1, PSA 93.1, QED 0.35
Compound (SMILES): CCC[C@H]1CCCC/C=C\CCCC(=O)OCCN1C(=O)OC(C)(C)C
InChIKey: XSXBVWWVGPNFHH-POZKEBTKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.53, ALogP 5.24, HBA 4, HBD 0, PSA 55.84, QED 0.49
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCCc1ccccc1
InChIKey: JPHKRLPCBQYEIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.5, ALogP 3.26, HBA 5, HBD 2, PSA 66.89, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1
InChIKey: PIXQTRVQSZWOPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.51, ALogP 2.68, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): Cc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O
InChIKey: GYVNTTBOBVPMDM-NDENLUEZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.43, ALogP 4.93, HBA 5, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): Cc1nc2ccccc2n1CC(O)COCC1CC=CCC1
InChIKey: RUUDEDUJJWZCIR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.4, ALogP 3.08, HBA 4, HBD 1, PSA 47.28, QED 0.83
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3nc12
InChIKey: LTIOHRUQBDEUBU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.45, ALogP 1.98, HBA 9, HBD 0, PSA 107.09, QED 0.39
Compound (SMILES): COc1ccc(Oc2coc3cc(OC(C)C(=O)O)ccc3c2=O)cc1
InChIKey: BBKROEXOBAPZBP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.33, ALogP 3.45, HBA 6, HBD 1, PSA 95.2, QED 0.72
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: BJJJURJDGNMQLT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.19, ALogP 3.56, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c1
InChIKey: WFZUYHNJHJDRFM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 480.63, ALogP 3.77, HBA 7, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): O=C(O)C1Nc2c(I)cccc2C2C=CCC12
InChIKey: CNQHYGCDWZHJEN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.15, ALogP 2.83, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COc1ccc(N=C(S)NCC(O)c2ccccc2)c(OC)c1
InChIKey: JBEHIUHIWDLKIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.43, ALogP 2.94, HBA 4, HBD 3, PSA 63.08, QED 0.43
Compound (SMILES): Cc1cccc(Nc2sc(C(=O)c3cc4cc(Cl)ccc4o3)c(N)c2C#N)c1
InChIKey: LKXYGECCDRHOMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.88, ALogP 5.88, HBA 6, HBD 2, PSA 92.05, QED 0.41
Compound (SMILES): COc1ccccc1OCC(=O)Nn1c(=S)[nH]c2ncccc2c1=O
InChIKey: CRZCZHNOMQZSKE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 358.38, ALogP 1.61, HBA 7, HBD 2, PSA 98.24, QED 0.67
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCOCC1
InChIKey: GBXQHDQCALLWRA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.35, ALogP 0.25, HBA 7, HBD 0, PSA 102.6, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)cc1
InChIKey: XZRAPRHDIBCXOT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.64, ALogP 4.9, HBA 4, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CSUKPXBFQCQOLL-VTISBKLCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 587.72, ALogP 5.34, HBA 5, HBD 0, PSA 71.85, QED 0.27
Compound (SMILES): Cc1cc(C)c(OCC(=O)OCC(=O)N2c3ccccc3CC2C)c(C)c1
InChIKey: HQSMJMXYLMZIAV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.45, ALogP 3.51, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3ccc(C)nc32)c1
InChIKey: RCYJMMXJRVHWLK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 459.93, ALogP 4.84, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CCC(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: YDSJEPGFROGKEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.47, ALogP 2.94, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: KGEUFHCMMOTZMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.21, ALogP 4.4, HBA 5, HBD 1, PSA 90.06, QED 0.52
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1
InChIKey: IBZZLBNRJHFDHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.94, ALogP 4.03, HBA 6, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): CC1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl
InChIKey: ZFSVAIQWVQYONB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.25, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)c2cccnc2)cc1
InChIKey: FIUYFJGINXPKCT-GVVPABRFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 639.75, ALogP 7.54, HBA 6, HBD 2, PSA 106.62, QED 0.14
Compound (SMILES): CC(Cc1cccs1)NC(=O)Nc1ccccc1
InChIKey: MMOWDBQIGUAYOF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.36, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(c1ccc(-n2c(SCc3cccc(F)c3)nc3ccccc3c2=O)cc1)N1CCOCC1
InChIKey: GNQJDLHGQWUYBC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 475.55, ALogP 4.29, HBA 6, HBD 0, PSA 64.43, QED 0.32
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCCCC2)o1
InChIKey: UTOWQUZMHXAQNL-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.4, ALogP 2.67, HBA 7, HBD 1, PSA 101.32, QED 0.61
Compound (SMILES): CC1OC(OC2C(OC3C(O[C@H]4CC[C@]5(C)C6C=C[C@]78OC[C@@]9(CC[C@@H](C)[C@H](C)C97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)OC(C)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIKey: YYFFLJVNDZHSNP-KRTIIAFESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 911.14, ALogP 1.51, HBA 16, HBD 9, PSA 246.68, QED 0.13
Compound (SMILES): CCNS(=O)(=O)c1cc(OC)ccc1OC
InChIKey: CNSXACUDJCTBDH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 245.3, ALogP 1, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1nccs1
InChIKey: WGUFNWHDWQOIHD-SOFGYWHQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.33, ALogP 2.75, HBA 5, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): COc1ccc(C(CNC(=O)Cn2c(=O)oc3ccccc32)N(C)C)cc1
InChIKey: MQWLYQJRTCZFAA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.42, ALogP 2.02, HBA 6, HBD 1, PSA 76.71, QED 0.69
Compound (SMILES): COC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: KOYUZFMWARFTBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.48, ALogP 5.07, HBA 6, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-]
InChIKey: AATGUDIHSLEHQR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.36, ALogP 2.8, HBA 7, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1
InChIKey: MBWMIKAWWNNIQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.56, ALogP 3.34, HBA 6, HBD 2, PSA 101.05, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: OJZOONCJIJILRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 552.5, ALogP 5.05, HBA 6, HBD 1, PSA 78.43, QED 0.37
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl
InChIKey: FJAKINDZFFVNNB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.89, ALogP 4.65, HBA 4, HBD 1, PSA 43.38, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NCc2ccccc2)cc1OC
InChIKey: JHXBHOPLCXWIRT-PKNBQFBNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.45, ALogP 2.91, HBA 4, HBD 2, PSA 59.59, QED 0.62