lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)n2N)c1
InChIKey: JOMBFEWKOQFQCN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.67, ALogP 2.79, HBA 8, HBD 2, PSA 123.21, QED 0.28
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: LIVQKGJPIXDUSY-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 376.43, ALogP 2.75, HBA 6, HBD 0, PSA 81.75, QED 0.66
Compound (SMILES): CCCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: MFBQWDYHZKDFMT-RAXLEYEMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.3, ALogP 2.7, HBA 5, HBD 2, PSA 99, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)c(OC)c1
InChIKey: PEILDZJJCXWFJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.28, ALogP 3.63, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): N#Cc1ccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)cc1
InChIKey: YOLMTLQXWPYPOO-WJDWOHSUSA-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 328.33, ALogP 3.3, HBA 4, HBD 1, PSA 91.05, QED 0.59
Compound (SMILES): O=C1C=C/C(=N/c2cccc3c(/N=C4\C=CC(=O)O4)cccc23)O1
InChIKey: OOXMVNZKTMFECF-VBGLAJCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.29, ALogP 3.13, HBA 6, HBD 0, PSA 77.32, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CCC(=O)c2cccs2)cc1
InChIKey: OQLURGVDLGIJTQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.44, ALogP 3.12, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1ccc(C(NC(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: BSEWAUSLBYUWKC-WZUFQYTHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.47, ALogP 3.96, HBA 6, HBD 2, PSA 95.12, QED 0.54
Compound (SMILES): CCc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)cc1
InChIKey: NWXHFBCGGNAKLJ-UNOMPAQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.46, ALogP 5.75, HBA 3, HBD 0, PSA 36.68, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Oc2cccnc2)ccc1[N+](=O)[O-]
InChIKey: UPFCBPYTYWYJCW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.23, ALogP 2.52, HBA 5, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c(C)nc3sc(C)c(C)n3c2=O)cc1F
InChIKey: AKMXMLSRUZGDCJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.45, ALogP 2.93, HBA 6, HBD 1, PSA 80.54, QED 0.76
Compound (SMILES): Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2c1C
InChIKey: VHCWLAJWEUHYAG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481, ALogP 2.87, HBA 7, HBD 0, PSA 92.7, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccccc1-c1ccccc1
InChIKey: LDAAEJXBVDHYJE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.35, ALogP 4.67, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: OACGWPWOLDBVMN-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 398.46, ALogP 3.2, HBA 5, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)Cc2cccs2)c1
InChIKey: WJVJYCHUCFURMW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.46, ALogP 1.64, HBA 6, HBD 3, PSA 88.69, QED 0.54
Compound (SMILES): CC(C)=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: RHCSXOMRNOOFDS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.32, ALogP 3.53, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1
InChIKey: YSNRXCNLMQFZGG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 36040 nM (pChEMBL 4.440000057220459)
Descriptors: MW 246.27, ALogP 1.73, HBA 4, HBD 0, PSA 58.97, QED 0.76
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCCC1
InChIKey: KOPMQIAUVSHJAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.6, ALogP 4.8, HBA 6, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): Brc1ccccc1Cn1c(-c2cncs2)nc2ccccc21
InChIKey: FZAZDJFRCUJBCA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: IHHCUYNESCIBJS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.52, ALogP 3, HBA 7, HBD 0, PSA 106.78, QED 0.52
Compound (SMILES): CCc1c(C)sc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)c1C#N
InChIKey: HXBXSQSAZNYHCQ-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.36, ALogP 2.47, HBA 6, HBD 2, PSA 91.22, QED 0.62
Compound (SMILES): Cc1ccc(C#CC[N+](C)(C)CC#Cc2ccccc2)cc1.[Br-]
InChIKey: BMRBUNMDWPELOJ-UHFFFAOYSA-M
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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 288.41, ALogP 3.47, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CCCCn1c(S)nnc1CCn1nc(C)c(Br)c1C
InChIKey: JQLPOGRHGSJBDX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.31, ALogP 3.19, HBA 6, HBD 1, PSA 48.53, QED 0.81
Compound (SMILES): Cc1ccc2cc(CN(CCc3ccccc3)C(S)=NCCCN(C)C)c(O)nc2c1
InChIKey: FRHCDROZIJWWRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.63, ALogP 4.53, HBA 4, HBD 2, PSA 51.96, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JXAODIDUFUKQMR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 4.89, HBA 4, HBD 0, PSA 51.66, QED 0.61
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1
InChIKey: WYHWZAKEXCDANO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.4, ALogP 3.88, HBA 5, HBD 2, PSA 97.11, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccco4)CC3)C2)cc1
InChIKey: FABZUTUQZURENE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.48, ALogP 3.84, HBA 4, HBD 1, PSA 75.02, QED 0.85
Compound (SMILES): Nn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1
InChIKey: UKKDGQPNVLHJCB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.39, ALogP 2.12, HBA 10, HBD 1, PSA 131.22, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)NCc2ccc(C)o2)cc1
InChIKey: AWIXNSVMAICUNX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.4, ALogP 2.08, HBA 5, HBD 1, PSA 85.61, QED 0.84
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O
InChIKey: ZWMXYAWDCNEHQV-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 350.46, ALogP 3.55, HBA 4, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1
InChIKey: ZLMKOJSAGOCNQN-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.52, ALogP 5.3, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): COc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCc4ccccc4)ccc23)c1
InChIKey: FXNDRLMQMRHAMP-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 427.53, ALogP 5.2, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)o1
InChIKey: VACMFRKPXRQLDK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 1.25, HBA 7, HBD 2, PSA 122.62, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1OC
InChIKey: GDCXIJQNNPOANR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.57, ALogP 6.57, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): Cc1nn(-c2ccccc2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12
InChIKey: ARIVSBNIOGOBJR-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 363.8, ALogP 4.32, HBA 5, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(Cl)cc3)CC2)cc1
InChIKey: ZKRLOXRCHXRQOO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.96, ALogP 3.09, HBA 4, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1ccccc1)C(C#N)=C(N)O2
InChIKey: BBMPZWFURLKDLA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.5, ALogP 3.11, HBA 6, HBD 1, PSA 84.28, QED 0.78
Compound (SMILES): COc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O
InChIKey: GVGZSWFDEPIPGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.38, ALogP 2.22, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1
InChIKey: CSKBQYBLSBIKQV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 361.47, ALogP 2.31, HBA 3, HBD 1, PSA 78.84, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(O)c(OC)c2)cc1
InChIKey: NYSPSZUAYLMTCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.46, ALogP 4.31, HBA 7, HBD 2, PSA 117.89, QED 0.41
Compound (SMILES): S=C(NCCc1ccccc1)N1CCn2cccc2C1c1ccncc1
InChIKey: WWJIVIVJZQCDTI-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 362.5, ALogP 3.41, HBA 3, HBD 1, PSA 33.09, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1
InChIKey: PGYSTOJSBUHNRA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.31, ALogP 2.89, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C
InChIKey: AFYCZTDIBIRGSL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.41, ALogP 2.71, HBA 6, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): CCNCc1cc2cc(C)ccc2nc1O
InChIKey: GVQGQJFGRGXSID-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.28, ALogP 2.36, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OCC
InChIKey: BWOLZJCLEIOMAB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)cc1OC
InChIKey: RNELQDMAUDCFJA-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 402.47, ALogP 3.7, HBA 6, HBD 1, PSA 88.43, QED 0.73
Compound (SMILES): COCCn1nnnc1C(c1ccccc1Cl)N1CCN(c2ccccc2OC)CC1
InChIKey: GOCXGKDRGNUYOB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.95, ALogP 2.89, HBA 8, HBD 0, PSA 68.54, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: SYLZGTKRCITQHO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.34, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1C
InChIKey: YPFPUPOXTAWOPF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.86, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1C
InChIKey: KWWTUELROYQXKO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.44, ALogP 4.8, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cc1nc(Nc2ccccc2)c2nc(-c3ccccc3)n(CCCN3CCCCC3C)c2n1
InChIKey: XTCNVIYDIRTUMB-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 440.6, ALogP 5.81, HBA 6, HBD 1, PSA 58.87, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: WAYKDEAVPKRMPW-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 370.24, ALogP 6.66, HBA 3, HBD 1, PSA 53.82, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1
InChIKey: NCWXYBRSDAYPSP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.88, ALogP 4.97, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: SMICDIOYSHZUMR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.5, ALogP 3.98, HBA 5, HBD 2, PSA 101.3, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/C1CC=CCC1
InChIKey: KWMAMSYWQBPZDM-JYRVWZFOSA-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 259.74, ALogP 4.03, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCOCC1
InChIKey: ZAUCWIFUVPPXSC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.88, ALogP 3.41, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Nc1c(NCc2ccccc2)c2ccccc2oc1=O
InChIKey: RPFFYWMEJGBBDE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.3, ALogP 2.99, HBA 4, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccccc1N1CCCC1
InChIKey: RQWDIGRPUQCLIN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.36, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1
InChIKey: KXIAHUNERVFAIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.5, ALogP 4.27, HBA 9, HBD 2, PSA 115.3, QED 0.28
Compound (SMILES): O=C(C1CCCCC1)N(Cc1ccccc1)c1ccccn1
InChIKey: GOLLEFRJPIDQNL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.4, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1OC
InChIKey: LJJGZMIJZKTGLX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.41, ALogP 2.22, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=C(CC1CC2CCC1C2)NC1CCCCCCC1
InChIKey: KBUVFTNXUZAZSD-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 263.42, ALogP 4.04, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCCc3ccc(Cl)cc3)CC1)CC(C)O2
InChIKey: TWHFSFQNRZTJPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.99, ALogP 4.43, HBA 3, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1
InChIKey: QDJAXRQNJLTHNT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 464.45, ALogP 4.79, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): CCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIKey: AAXMDUFSNAUODX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.55, ALogP 3.26, HBA 8, HBD 0, PSA 89.52, QED 0.39
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: YZQZNBIKUPFPCX-WNMDJLCMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.45, ALogP 3.4, HBA 5, HBD 1, PSA 73.81, QED 0.85
Compound (SMILES): CCCC(=N)C1=C(O)CC(CC(C)SCC)CC1=O
InChIKey: HITMLPXCKXYULH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.44, ALogP 4.13, HBA 4, HBD 2, PSA 61.15, QED 0.69
Compound (SMILES): O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: UJJJHKACJZCNGH-WNCULLNHSA-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 494.59, ALogP 3.26, HBA 7, HBD 1, PSA 80.7, QED 0.54
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: ZAILVCJGCIESEI-VWLOTQADSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 5.08, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: LTMKZTFHPQSFEV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.59, ALogP 4.65, HBA 4, HBD 1, PSA 83.55, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1F
InChIKey: FYWTZCDSXKFMFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 395.43, ALogP 5.38, HBA 4, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1cnccn1
InChIKey: YMUZIYQTUCGSNI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 275.31, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccs4)C3C1CC2
InChIKey: VCWFGDAOTFYHFQ-MJTTZUFASA-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 347.45, ALogP 2.63, HBA 6, HBD 1, PSA 100.63, QED 0.84
Compound (SMILES): COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O
InChIKey: GIQVQGIQHSKSKR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.31, ALogP 2.68, HBA 5, HBD 3, PSA 119.75, QED 0.57
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1
InChIKey: KNHOBPRLUCGWAO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.62, ALogP 2.52, HBA 6, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Br.O=C(CN1C2=NCCN2c2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: GWLNJRGKUHEFCC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.45, ALogP 3.47, HBA 4, HBD 0, PSA 35.91, QED 0.85
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCCc3c[nH]c4ccccc34)C2=O)cc1
InChIKey: OUGYPTCSUCMTAD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.44, ALogP 3.03, HBA 4, HBD 2, PSA 74.43, QED 0.62
Compound (SMILES): CCOC(=O)C(=NC(C)(C)C)NNc1cccc(C(F)(F)F)c1
InChIKey: HVNDCJATPGXNHS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.34, ALogP 3.38, HBA 4, HBD 2, PSA 62.72, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc2c(c1)OCO2)C1CCN(Cc2ccccc2)CC1
InChIKey: POLLJKZPRRLSRM-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 443.55, ALogP 5.11, HBA 4, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): NNC(=O)c1cc(-c2cc(F)c(F)cc2F)[nH]n1
InChIKey: DAFFDBNIUYNBMZ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.19, ALogP 1.1, HBA 3, HBD 3, PSA 83.8, QED 0.33
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: DJHHYKCIIJNLQI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.47, ALogP 2.42, HBA 8, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CC/C2=C/c1ccccc1
InChIKey: INAMGODWCQLECV-PEZBUJJGSA-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 362.4, ALogP 4.67, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): CC1(NC(=O)COc2ccccc2-c2ccccc2)CCS(=O)(=O)C1
InChIKey: PVMHGAWGUHOLNX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.45, ALogP 2.43, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1OC
InChIKey: NKECWCMPZSQSAV-SRZZPIQSSA-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 384.82, ALogP 3.51, HBA 5, HBD 2, PSA 88.6, QED 0.5
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1ccco1
InChIKey: HSMFKPNDVKFUCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.26, ALogP 3.28, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N
InChIKey: QLSMRFDUKLEGJW-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 243.27, ALogP 1.9, HBA 5, HBD 1, PSA 78.1, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: KIAZMPWRYUWERA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.43, ALogP 1.08, HBA 6, HBD 0, PSA 90.71, QED 0.71
Compound (SMILES): CCSc1nnc(NC(=O)Cc2ccccc2OC)s1
InChIKey: KBDSAKLDINFEEC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.42, ALogP 2.84, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(F)c(Cl)c1
InChIKey: KXPVJEAXKMTFMG-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.89, ALogP 4.82, HBA 6, HBD 1, PSA 89.02, QED 0.39
Compound (SMILES): Cc1ccc(CN(Cc2ccccc2)C(S)=NCC(=O)NCc2cccnc2)o1
InChIKey: YXIYDIINBQYDAF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.53, ALogP 3.59, HBA 4, HBD 2, PSA 70.73, QED 0.34
Compound (SMILES): CCc1nc2ccc(C(=O)NCCc3ccc(OC)cc3OC)cc2nc1CC
InChIKey: SMWCPSQORVVIPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.49, ALogP 3.74, HBA 5, HBD 1, PSA 73.34, QED 0.63