lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccc(Br)s1
InChIKey: YNCSZKXHXVCFKK-OVCLIPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.33, ALogP 4.32, HBA 6, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccccc3Br)c(=O)c2c1
InChIKey: KLCOAOOXTJJSMB-AWQFTUOYSA-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 385.22, ALogP 3.63, HBA 4, HBD 1, PSA 71.67, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)/C(O)=C/C(=O)c1ccccc1
InChIKey: RPYFKUNJJXTMKJ-PTNGSMBKSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 2.96, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc2c(c1)OCO2
InChIKey: QNKVPKOUDGRDPV-MHWRWJLKSA-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 255.28, ALogP 2.65, HBA 5, HBD 1, PSA 55.74, QED 0.68
Compound (SMILES): O=C1CS/C(=N\c2ccc(Cl)cc2)N1Cc1ccco1
InChIKey: ZVPBSQJAXFCKGQ-PEZBUJJGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.77, ALogP 3.7, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: KVDIIRXMHFUMIU-AWCMJFRQSA-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 439.47, ALogP 4.61, HBA 6, HBD 2, PSA 92.93, QED 0.14
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1O
InChIKey: VXULPMXECROZSS-LDADJPATSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.38, ALogP -0.32, HBA 6, HBD 3, PSA 103.26, QED 0.29
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: BZLZBEQYXYUOKA-UKTHLTGXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 283.35, ALogP 1.66, HBA 6, HBD 1, PSA 63.16, QED 0.67
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: ANECNZWQOSKZMB-CVKSISIWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 544.43, ALogP 3.56, HBA 6, HBD 1, PSA 97.3, QED 0.33
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)cc(OC)c1O
InChIKey: PDOHPXFQSLXGKB-MKMNVTDBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.29, ALogP 1.05, HBA 9, HBD 3, PSA 121.98, QED 0.55
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccccc2C)c2ccccc2)n1
InChIKey: YDMKVEVQVPPGCE-PCIKRKQGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 4.36, HBA 6, HBD 2, PSA 95.12, QED 0.32
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])/C(O)=C/C(=O)c1ccccc1
InChIKey: VMEVLMWEKAABDY-GDNBJRDFSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.31, ALogP 1.68, HBA 6, HBD 3, PSA 138.64, QED 0.25
Compound (SMILES): COc1ccccc1N/N=C/c1c(CO)cnc(C)c1O.Cl
InChIKey: AUPNICPHYRHJOF-XIDBHWPPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.32, ALogP 2.04, HBA 6, HBD 3, PSA 86.97, QED 0.58
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1cccc(C)c1
InChIKey: SWEOWLIUIMWNKO-GZTJUZNOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.4, ALogP 3.32, HBA 3, HBD 2, PSA 45.65, QED 0.52
Compound (SMILES): O=C(/N=C1/c2ccccc2CN1c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: SWWFKHJWEWJOIK-XDOYNYLZSA-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 357.37, ALogP 4.2, HBA 3, HBD 0, PSA 75.81, QED 0.52
Compound (SMILES): C/C(CC(=O)NCCN1CCOCC1)=N\NC(=O)c1ccncc1
InChIKey: HWHPLXMPDFDEHU-CPNJWEJPSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 0.03, HBA 6, HBD 2, PSA 95.92, QED 0.54
Compound (SMILES): C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 4645.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)O/N=C2/CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: GGTADLAAPJFJSF-ATJXCDBQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.52, ALogP 5.22, HBA 8, HBD 0, PSA 142.01, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: RFYHZLAPBIYWOM-YDZHTSKRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.47, ALogP 2.93, HBA 7, HBD 1, PSA 106.95, QED 0.35
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-SRFURKKRSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1
InChIKey: RFHJSTXFEFMTKN-XNTDXEJSSA-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 320.33, ALogP 1.69, HBA 6, HBD 1, PSA 114.56, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: RHETVRFFCYIAJA-LUOAPIJWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.86, ALogP 4.47, HBA 5, HBD 2, PSA 71.31, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C1CC1
InChIKey: FGGJJOOXWASQDL-WLRTZDKTSA-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 283.67, ALogP 1.81, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): COc1ccccc1NC(C)C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1
InChIKey: BPRUALHCBVHCOB-CVKSISIWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.38, ALogP 4.99, HBA 5, HBD 2, PSA 71.95, QED 0.33
Compound (SMILES): Cc1ccc(/C=N\Nc2cnnc(O)c2Cl)cc1
InChIKey: MVSNMQXIQQNOLO-NSIKDUERSA-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 262.7, ALogP 2.59, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)/C=C(\O)C(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
InChIKey: YNLIUTNBQUFIQS-JWGURIENSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.46, ALogP 2.7, HBA 5, HBD 4, PSA 115.73, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIKey: AOYSXKVYUHIENY-RGVLZGJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.44, ALogP 2.17, HBA 9, HBD 1, PSA 145.79, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: KHHMXOKMLJWHIC-WSDLNYQXSA-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 418.84, ALogP 3.07, HBA 6, HBD 2, PSA 122.93, QED 0.39
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)n1
InChIKey: VGOSXHONTHNVKE-CIAFOILYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.4, ALogP 4.03, HBA 7, HBD 1, PSA 102.54, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nonc2C)ccc1O
InChIKey: TXCPHLKQHIHYTK-AWNIVKPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.25, ALogP 0.86, HBA 7, HBD 2, PSA 109.84, QED 0.63
Compound (SMILES): CO/N=C/C(C#N)=C/c1ccc(OC)cc1
InChIKey: RMMMTHRTXMHGCI-BUVQNNFMSA-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 216.24, ALogP 2.23, HBA 4, HBD 0, PSA 54.61, QED 0.44
Compound (SMILES): COc1ccc(/C=N/Nc2nonc2N)cc1OC
InChIKey: BXNHKHPZVOICLM-AWNIVKPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.26, ALogP 1.11, HBA 8, HBD 2, PSA 107.79, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O)cc1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: ZJOYFHGVNOLYEI-CNHKJKLMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.07, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): CNc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(OC)cc1
InChIKey: BYKZWHGBUSBOMR-RGVLZGJSSA-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 322.37, ALogP 2.8, HBA 6, HBD 1, PSA 67.99, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccccn1
InChIKey: BMIZUEFTIASSIG-UDWIEESQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.36, ALogP 2.22, HBA 5, HBD 2, PSA 92.68, QED 0.63
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OCc1ccccc1Cl
InChIKey: DNHORHASBCVNLW-FOKLQQMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.01, ALogP 4.72, HBA 8, HBD 1, PSA 85.7, QED 0.26
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1O
InChIKey: VJOBWYJYCQAWAG-VXLYETTFSA-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 328.33, ALogP 0.56, HBA 6, HBD 3, PSA 112.91, QED 0.42
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccccc1O
InChIKey: SFXLNOZIEDRHBR-GIJQJNRQSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 1.92, HBA 4, HBD 1, PSA 69.97, QED 0.51
Compound (SMILES): C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)Cc1cccs1
InChIKey: RFAMLHRDHGBXBK-LPYMAVHISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.52, ALogP 3.26, HBA 4, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2ncccc2c1
InChIKey: JIGHIAFVRABHKK-YBFXNURJSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.33, ALogP 3.56, HBA 4, HBD 2, PSA 65.96, QED 0.45
Compound (SMILES): C(=N/N1CCN(c2ccccc2)CC1)\c1ccccc1
InChIKey: XZYJPHYLXJIQNL-OBGWFSINSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.36, ALogP 2.84, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): COc1ccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: QLYCWARXMXOREA-XDHOZWIPSA-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 327.38, ALogP 2.29, HBA 5, HBD 1, PSA 63.16, QED 0.63
Compound (SMILES): NC(=S)N/N=C1\c2ccccc2-c2c(C(=O)O)cccc21
InChIKey: VUIVHOVYKBBEPO-GHRIWEEISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.34, ALogP 1.95, HBA 3, HBD 3, PSA 87.71, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]cnc3c4cc(C)ccc4nc2-3)c(OC)c1OC
InChIKey: ROWNDTCBFJDNAU-YSURURNPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1628.48 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.43, ALogP 3.84, HBA 7, HBD 2, PSA 93.65, QED 0.38
Compound (SMILES): O=C(N/N=C/c1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O)c1ccccc1[N+](=O)[O-]
InChIKey: PHHWQKPVVPRABW-UVHMKAGCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.41, ALogP 4.13, HBA 8, HBD 2, PSA 131, QED 0.23
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: PWGQSWHPKPVSJP-KGENOOAVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.42, ALogP 3.07, HBA 5, HBD 1, PSA 63.16, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1
InChIKey: MRSIYRACITXUGL-MSUUIHNZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.37, ALogP 2.99, HBA 4, HBD 0, PSA 43.59, QED 0.73
Compound (SMILES): C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccccc1Cl
InChIKey: OIJKUMNIKOJYQQ-FMCGGJTJSA-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 452.86, ALogP 2.62, HBA 10, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): COC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-]
InChIKey: XEPBMOGQWNYCNO-CLFYSBASSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 222.2, ALogP 1.39, HBA 5, HBD 1, PSA 81.47, QED 0.36
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=N\Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: QGOROCNAPGLUCE-LGUFXXKBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.47, ALogP 1.93, HBA 9, HBD 2, PSA 127.03, QED 0.54
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIKey: GDULYWQJTPDQKS-FRKPEAEDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.78, ALogP 2.94, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): COc1ccc(-c2c/c(=N\CC(=O)O)c3ccccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: RLGYPTALPKYMLW-QTCZRQAZSA-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 309.32, ALogP 3.09, HBA 4, HBD 1, PSA 72.03, QED 0.8
Compound (SMILES): O=C(N/N=C/c1c(F)cccc1Cl)c1cc(C2CC2)[nH]n1
InChIKey: WFWZOWHFCSUXSY-REZTVBANSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.73, ALogP 2.84, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1ccncc1
InChIKey: VTWSGHVANQNDPO-XDHOZWIPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.31, ALogP 3.06, HBA 5, HBD 1, PSA 71.42, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)cc1
InChIKey: VTCVDSSGBMKXKC-VXPUYCOJSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8934.33 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.46, ALogP 3.58, HBA 4, HBD 1, PSA 57.06, QED 0.91
Compound (SMILES): COCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JMMBEDGBEHXTLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.72, ALogP 2.14, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CN1CCN(/C(=N\O)c2nonc2N)CC1
InChIKey: IHJJWBVRTIYDPA-NTMALXAHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 226.24, ALogP -0.96, HBA 7, HBD 2, PSA 104.01, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1OCc1ccc(Br)cc1
InChIKey: MSHJYRUJEHKQPG-YDZHTSKRSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.27, ALogP 4.19, HBA 4, HBD 1, PSA 63.58, QED 0.49
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccccc1
InChIKey: IPIWDNFQVKTCOF-MINACNRQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(NC(C)=O)cc1
InChIKey: GWFBIOJMCSLYBK-OBGWFSINSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.39, ALogP 3.07, HBA 6, HBD 2, PSA 97.22, QED 0.64
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1
InChIKey: ODGCDUKJGJEFRK-UFFVCSGVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.49, ALogP 2, HBA 11, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): Oc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1
InChIKey: QXJFPQOMUJKGCR-SYZQJQIISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.12, ALogP 2.1, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1
InChIKey: JYJAYGWGJVISOU-QGMBQPNBSA-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 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccccc4)c3O)sc2c1
InChIKey: LCOYBLLCLBQWSQ-CIAFOILYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.46, ALogP 4.65, HBA 7, HBD 1, PSA 72.53, QED 0.51
Compound (SMILES): CCOC(=O)/C=C(/NC(=O)Nc1ccc(Cl)cc1Cl)NN(C)c1ncc(C(F)(F)F)cc1Cl
InChIKey: HXKDPAQVHOEUNL-NVNXTCNLSA-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 526.73, ALogP 5.23, HBA 6, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C(C)Oc2ccccc2[N+](=O)[O-])s1
InChIKey: NHZNCBVXOIJGAD-CXUHLZMHSA-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 333.37, ALogP 2.88, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1ccccc1F
InChIKey: NGUJXAVVPJPITK-YFOFRGDXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.3, ALogP 3.29, HBA 4, HBD 2, PSA 67.87, QED 0.37
Compound (SMILES): CC(=N\Nc1ccc(Cl)cc1)/C(=N/O)C(=O)Nc1ccccc1
InChIKey: OCSXNUCRKIXDNA-JUYTWUFESA-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 330.78, ALogP 3.6, HBA 5, HBD 3, PSA 86.08, QED 0.44
Compound (SMILES): CCOC(=O)C(C)/C(C)=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: XAGSVVIPZGGXFY-XDHOZWIPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 2.85, HBA 5, HBD 2, PSA 87.99, QED 0.5
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: JJXLOARZADSUEB-RGVLZGJSSA-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 335.36, ALogP 3.43, HBA 5, HBD 2, PSA 87.72, QED 0.56
Compound (SMILES): O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1
InChIKey: BBZOPDDWLKIKKE-XDHOZWIPSA-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 341.31, ALogP 3.06, HBA 5, HBD 1, PSA 71.42, QED 0.52
Compound (SMILES): CC(C)/C=N/NC(=O)c1ccc(Cl)cc1
InChIKey: YAYGUWFKOVZMEY-NTUHNPAUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.69, ALogP 2.71, HBA 2, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O
InChIKey: KRNSWEKBTTUMQG-YBFXNURJSA-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 351.32, ALogP 2.86, HBA 6, HBD 1, PSA 114.81, QED 0.34
Compound (SMILES): O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: AYUVFKQUJRSCKI-LFIBNONCSA-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 318.35, ALogP 1.77, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccc(=O)n(C)c1
InChIKey: JDOOUYNXRGAEDB-FJIBGIISSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 1.82, HBA 5, HBD 1, PSA 72.69, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCC(/N=C/N3CCCCCC3)=N2)c1
InChIKey: UHKKLRYDLVCQJD-FYJGNVAPSA-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 338.38, ALogP 4.13, HBA 3, HBD 0, PSA 31.2, QED 0.6
Compound (SMILES): CC1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1
InChIKey: QZQMRHWXUFKJAW-WJDWOHSUSA-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 320.35, ALogP 4.12, HBA 6, HBD 1, PSA 110.67, QED 0.66
Compound (SMILES): N#CCCn1cc(/C=N/NC(=O)c2ccncc2)c(-c2ccc(F)cc2)n1
InChIKey: OHQOFWOXOGJIKY-FSJBWODESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.37, ALogP 2.76, HBA 6, HBD 1, PSA 95.96, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccccn2)[nH]n1
InChIKey: YPMCURJBZYMULG-CXUHLZMHSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.32, ALogP 1.87, HBA 4, HBD 2, PSA 83.03, QED 0.66
Compound (SMILES): CCOc1cc(/C=N\n2nnnc2N)ccc1O
InChIKey: VQHUAVVKXJVLAS-SDQBBNPISA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  32080 nM (pChEMBL 4.49399995803833)
Descriptors: MW 248.25, ALogP 0.24, HBA 8, HBD 2, PSA 111.44, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CCCC1=O
InChIKey: CDHJHWSZDRZMEJ-RQZCQDPDSA-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 321.4, ALogP 3.13, HBA 6, HBD 0, PSA 72.8, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MVEXTKPJUGFZMZ-WOJGMQOQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.34, ALogP 2.71, HBA 5, HBD 2, PSA 113.7, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccco2)n1
InChIKey: DNCSBJWSCQSVPI-KPKJPENVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.24, ALogP 2.13, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCC(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)CC2)c1
InChIKey: DINLKAPYYGUWEG-HPNDGRJYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.58, ALogP 3.23, HBA 7, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): CC1CN(C)C(C)C/C1=N/Oc1ccccc1[N+](=O)[O-].Cl
InChIKey: WUVMNRJCJBGSDY-OBBOLZQKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.32, ALogP 2.69, HBA 5, HBD 0, PSA 67.97, QED 0.63
Compound (SMILES): COc1ccc(/C(C#N)=C/c2cccnc2)cc1
InChIKey: RQWSCDRFGHLEGJ-NTEUORMPSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 9726 nM (pChEMBL 5.010000228881836)
Descriptors: MW 236.27, ALogP 3.15, HBA 3, HBD 0, PSA 45.91, QED 0.77
Compound (SMILES): NC(=O)N/N=C/c1coc2ccc(O)cc2c1=O
InChIKey: CETIJPIMOIQYIS-YIXHJXPBSA-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 247.21, ALogP 0.5, HBA 5, HBD 3, PSA 117.92, QED 0.53
Compound (SMILES): C/C(=N\C1CCCCC1)C1=C(O)c2ccccc2C1=O
InChIKey: BUHPYKNWOVNUMS-WOJGMQOQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.34, ALogP 3.95, HBA 3, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): CCNC(=S)N/N=C(\C)c1cccc(OC)c1
InChIKey: MOQJVRNYFOUOSD-NTEUORMPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 2, PSA 45.65, QED 0.49