lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F
InChIKey: KZSFFANLFSKUKQ-NCAUGAEKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.37, ALogP 4.5, HBA 6, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: MCPAZAGPIZZMIK-CPNJWEJPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.4, ALogP 3.19, HBA 4, HBD 0, PSA 37.6, QED 0.79
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: XNWAVXOFYMNWHM-XAYXJRQQSA-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 475.51, ALogP 2.39, HBA 9, HBD 0, PSA 117.15, QED 0.22
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1C
InChIKey: ZFHMIFJLPCVPHQ-FEGCFHEDSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5898 nM (pChEMBL 5.230000019073486)
Descriptors: MW 319.41, ALogP 2.96, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1
InChIKey: NZBRHKYJUWKMKG-XDHOZWIPSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(F)cc3)C2=O)cc1
InChIKey: LSRGFHKCOSGKKJ-VYYCAZPPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.45, ALogP 4.3, HBA 5, HBD 0, PSA 68.2, QED 0.32
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIKey: WYTYBZLFHVSJAB-RIYZIHGNSA-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 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: KHUBWTYTOXSIPC-SJVSIACESA-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 462.42, ALogP 2.63, HBA 8, HBD 5, PSA 174.39, QED 0.12
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)c1O
InChIKey: MUEGUSSEFNNZGS-KEBDBYFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.38, ALogP 2.66, HBA 6, HBD 3, PSA 105.17, QED 0.46
Compound (SMILES): COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: ODVLPCJRMFAPLC-DYTRJAOYSA-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 418.45, ALogP 3.81, HBA 8, HBD 1, PSA 120.49, QED 0.22
Compound (SMILES): CCOC(=O)C(/C=N/c1ncccc1C)=C(/O)OCC
InChIKey: WXXFJZJGEWIUHR-XXDWKQJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 2.46, HBA 6, HBD 1, PSA 81.01, QED 0.37
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1
InChIKey: YSRSTHRZPBQBRC-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.42, ALogP 3.74, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccc2)CC1
InChIKey: RYVNKLPZPBQMJK-JXAWBTAJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.36, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)o1
InChIKey: FXIHHVGINKNRKU-LICLKQGHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.29, ALogP 3.3, HBA 4, HBD 2, PSA 66.21, QED 0.56
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: FHRQKJRFJRVOQR-UFWORHAWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.82, ALogP 4.64, HBA 6, HBD 1, PSA 55.74, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccccc3[N+](=O)[O-])ccc12
InChIKey: JGUADSFMLMTENH-KEBDBYFISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 381.34, ALogP 2.54, HBA 7, HBD 1, PSA 124.04, QED 0.3
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: KGHILLLLKWXIJN-ZMOGYAJESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.97, ALogP 4.03, HBA 8, HBD 2, PSA 101.63, QED 0.2
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccccc1O
InChIKey: FBWKZUXQSNCKMS-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 2.57, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2cc(C)on2)c(OC)c1
InChIKey: SCENMVCXCVKMQD-YUCFAPOASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.3, ALogP 3.3, HBA 6, HBD 1, PSA 77.08, QED 0.67
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1O
InChIKey: NVYKERQTNGMWCH-MFOYZWKCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.73, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O
InChIKey: PDASVUOBQIGKGC-HOYZAGQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.52, ALogP 1.5, HBA 9, HBD 2, PSA 167.54, QED 0.38
Compound (SMILES): S=C(N/N=C/c1ccc(Br)cc1)N1CCCCC1
InChIKey: DMLFSTOYYDTUGW-XNTDXEJSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.26, ALogP 3.14, HBA 2, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): O=C(N/N=C\c1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)cc1
InChIKey: XVABESYUXCHTBC-MTJSOVHGSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 384.84, ALogP 4.38, HBA 5, HBD 1, PSA 67.76, QED 0.31
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1cccc(Cl)c1
InChIKey: YNYSTURMCZSFIZ-QGMBQPNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): Cc1cccc(-c2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1
InChIKey: SEODKLQGXIXELB-BUVRLJJBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.44, ALogP 4.8, HBA 5, HBD 0, PSA 52.43, QED 0.48
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2
InChIKey: MZMSTCBULXIQJK-VCHYOVAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.31, ALogP 3.41, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIKey: TXKZEVWJSFXKFZ-CXUHLZMHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.36, ALogP 2.59, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O
InChIKey: ZKKUAXMYCWXKSZ-YDZHTSKRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1ccccc1
InChIKey: OJQGCXWAUSDJNL-MHWRWJLKSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Oc2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc2OC)c1
InChIKey: DHVQIHOMKVDYMY-ZVHZXABRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 420.42, ALogP 4.07, HBA 7, HBD 2, PSA 106.45, QED 0.24
Compound (SMILES): COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: LMMAFKCGZFAZEO-PCLIKHOPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)s2)ccc1Cl
InChIKey: FERRQCUKQKYPTI-VCHYOVAHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.84, ALogP 3.38, HBA 6, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cn1
InChIKey: ZEGLBJSOKOCXOY-SXGWCWSVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.28, ALogP 2.06, HBA 5, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): CCNC(=O)O/N=C(\C)c1sc(-c2ccccc2)nc1C
InChIKey: BMFTYKJCWDFBBX-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.39, ALogP 3.59, HBA 5, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2coc3ccccc3c2=O)cc1
InChIKey: TUJGWNVEVZOMRG-GRSHGNNSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.32, ALogP 2.57, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)o1
InChIKey: AMFHUDPQIPHXIT-SRZZPIQSSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.24, ALogP 5.01, HBA 7, HBD 1, PSA 106.45, QED 0.27
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(CC)CC)cc1
InChIKey: XTBGIYUJVPYAFL-HPNDGRJYSA-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 468.59, ALogP 4.94, HBA 7, HBD 1, PSA 88.43, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: JDRVUPYLRWQRFM-NDZAJKAJSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  28900 nM (pChEMBL 4.539000034332275)
Descriptors: MW 563.08, ALogP 5, HBA 7, HBD 2, PSA 108.69, QED 0.23
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl
InChIKey: HPANKOAMAZQKDA-SRZZPIQSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.86, ALogP 4.62, HBA 4, HBD 3, PSA 86.86, QED 0.33
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C2COc3ccccc3O2)o1
InChIKey: UUEOYLHPWXEMAE-RQZCQDPDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.33, ALogP 1.64, HBA 6, HBD 1, PSA 76.3, QED 0.69
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: KPURNVUPLBEYBB-WKIKZPBSSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 426.48, ALogP 3.98, HBA 6, HBD 2, PSA 76.88, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: QQJRZEUHHGKBIK-WPWMEQJKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.98, ALogP 5.37, HBA 4, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1
InChIKey: BPUGMVDOYKLDRW-BIZUNTBRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 586.07, ALogP 5.77, HBA 7, HBD 2, PSA 114.68, QED 0.17
Compound (SMILES): C/C(=N\c1ccccc1)c1sc2ccccc2c1O
InChIKey: OWBIXPDECLROKM-GZTJUZNOSA-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 267.35, ALogP 4.75, HBA 3, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): CCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UTNRNTSOUAOTMB-XAYXJRQQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.47, ALogP 3.1, HBA 8, HBD 0, PSA 110.98, QED 0.44
Compound (SMILES): OC(C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1)COc1ccccc1
InChIKey: OAHORWXWNJJTCJ-QPLCGJKRSA-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 450.56, ALogP 3.48, HBA 7, HBD 2, PSA 76.21, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Cl)s2)n[nH]1
InChIKey: SBWQMAIWRGSYOS-VIZOYTHASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.76, ALogP 3.15, HBA 5, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): CN(C)c1ccc(/N=c2/sc3ccccc3n2C)cc1
InChIKey: CFYDYDSEOZWOKG-WUKNDPDISA-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 283.4, ALogP 3.54, HBA 4, HBD 0, PSA 20.53, QED 0.7
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1Cl
InChIKey: VINNEDPDUAJQSC-NTUHNPAUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.7, ALogP 1.04, HBA 8, HBD 1, PSA 128.2, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1Br
InChIKey: KIMCEDHUGFCYEE-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3ccccc3Cl)o2)[nH]n1
InChIKey: HGDVHJGETZQTHS-GIJQJNRQSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 11525 nM (pChEMBL 4.940000057220459)
Descriptors: MW 328.76, ALogP 3.4, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): Cc1ccccc1/N=C/c1cc2c(cc1O)OC(N)=C(C#N)C2c1ccccc1
InChIKey: TVDWYOQSWMULRX-MZJWZYIUSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.44, ALogP 4.67, HBA 5, HBD 2, PSA 91.63, QED 0.65
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UGRIMCNUPOCOQM-BUVRLJJBSA-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 438.51, ALogP 3.67, HBA 6, HBD 1, PSA 94.06, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)C(/C=N\O)/C=C/c1ccccc1
InChIKey: RSFXRQKFVUEUFL-VBEVGYOXSA-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 301.37, ALogP 3, HBA 4, HBD 1, PSA 66.73, QED 0.52
Compound (SMILES): Cc1cs/c(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1
InChIKey: JPVZUGDUFVAUOB-VXPUYCOJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.53, ALogP 2.75, HBA 7, HBD 0, PSA 77.04, QED 0.64
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(C)cc2C)cs1)c1cc2ccccc2oc1=O
InChIKey: ZGEGWWROZRMOKM-BUVRLJJBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 5.37, HBA 6, HBD 1, PSA 67.49, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CN2CCCc3ccccc32)cc1
InChIKey: UPGNJIWGWDXQBC-XQNSMLJCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.49, ALogP 3.44, HBA 4, HBD 1, PSA 47.94, QED 0.6
Compound (SMILES): CCc1cc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)cc1O
InChIKey: NZNJDADVEFGWPH-CLCOLTQESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 4.11, HBA 5, HBD 3, PSA 77.74, QED 0.46
Compound (SMILES): CCCC/N=C/c1sc2ccc(OCC)cc2c1O
InChIKey: ROUILBWUZWMBAE-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.39, ALogP 4.22, HBA 4, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)o2)cc1OC
InChIKey: JTWREOGTSQWISL-XDHOZWIPSA-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.38, ALogP 1.9, HBA 7, HBD 1, PSA 85.53, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O
InChIKey: VEVVVECBGNJWDH-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.53, ALogP 1.98, HBA 7, HBD 3, PSA 112.49, QED 0.34
Compound (SMILES): O=C(CN1CCCCCCC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: RULSHZZKCOFTTF-XNTDXEJSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.34, ALogP 1.9, HBA 6, HBD 1, PSA 100.98, QED 0.51
Compound (SMILES): Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: MBANIHBUPRBSDA-YSURURNPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.79, ALogP 5, HBA 5, HBD 2, PSA 79.51, QED 0.45
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc(NC(C)=O)cc1
InChIKey: JCPCWIWLFIQCNI-RIYZIHGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 289.36, ALogP 1.97, HBA 6, HBD 2, PSA 72.17, QED 0.67
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIKey: SWKMLAVOUUFJOP-LVWGJNHUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 2, PSA 114.27, QED 0.49
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: CLJNOVYGQFYBJS-UFFVCSGVSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.36, ALogP 3, HBA 6, HBD 0, PSA 106.02, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1
InChIKey: QXERRTVWENUEGZ-FNCQTZNRSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 248.38, ALogP 3.88, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): CCOC(=O)C(/C=N/Nc1cccc(Cl)c1)=C(\O)OCC
InChIKey: VFMBLCFCXAMEJE-CVDMTFFYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.75, ALogP 3.11, HBA 6, HBD 2, PSA 80.15, QED 0.27
Compound (SMILES): COc1cc(/C=N/c2oc(-c3ccccc3)cc2C#N)ccc1O
InChIKey: SPMGIQQWRRFVNY-CIAFOILYSA-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 318.33, ALogP 4.28, HBA 5, HBD 1, PSA 78.75, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c(C)o1
InChIKey: TYZRTJXBECCNSV-LPYMAVHISA-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 348.4, ALogP 4.24, HBA 4, HBD 1, PSA 63.83, QED 0.54
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: SCOTVJNEFSXBSH-CAOOACKPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.3, ALogP 1.7, HBA 7, HBD 3, PSA 107.94, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(/N=C\C(Br)=C\c2ccccc2)CC1
InChIKey: RKHCTWJGYKCZRD-BDUZCWTISA-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 400.32, ALogP 4.24, HBA 4, HBD 0, PSA 28.07, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCCc4ccccc43)c2)cc1
InChIKey: QYSSPFSIRPVNQD-WPWMEQJKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.52, ALogP 4.42, HBA 5, HBD 1, PSA 63.16, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1nccs1
InChIKey: RRAFJUHCKWCFLN-LHHJGKSTSA-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 273.14, ALogP 3.91, HBA 4, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): CO/N=C/c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1
InChIKey: CONHBNHIYPPSDW-CXUHLZMHSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 303.34, ALogP 3.31, HBA 6, HBD 1, PSA 90.75, QED 0.4
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/Nc1[nH]cnc2c3ccccc3nc1-2
InChIKey: NHSBCUAJUZAWGA-AUEPDCJTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.4, ALogP 3.53, HBA 7, HBD 2, PSA 93.65, QED 0.39
Compound (SMILES): Cc1sc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C#N)c1C
InChIKey: AQVHLVIDHRPCCN-IFRROFPPSA-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 324.41, ALogP 3.12, HBA 7, HBD 0, PSA 71.79, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccc3cccnc23)cc1
InChIKey: UBFQNXKUFVAOGC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 305.34, ALogP 3.01, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1ccncc1
InChIKey: PRAAYCQUVPLZOO-PCLIKHOPSA-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 384.44, ALogP 3.88, HBA 5, HBD 1, PSA 68.51, QED 0.39
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1ccccc1O
InChIKey: JGENRHXLRDLJEF-YSURURNPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.78, ALogP 4.2, HBA 4, HBD 3, PSA 90.79, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccc(C#N)cc2)c(O)c1
InChIKey: PPBBWBWEKMLMHL-DEDYPNTBSA-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 293.37, ALogP 3.86, HBA 4, HBD 1, PSA 59.62, QED 0.85
Compound (SMILES): CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1
InChIKey: HXRJELCRGDMZQB-UFFVCSGVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.86, ALogP 3.88, HBA 3, HBD 2, PSA 45.65, QED 0.46
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZOADMRKHABFCQA-MKMNVTDBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.15, ALogP 1.69, HBA 8, HBD 1, PSA 128.2, QED 0.49
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1sc2ccccc2c1Cl
InChIKey: JXNLMMVAWMVREE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.83, ALogP 4.8, HBA 3, HBD 2, PSA 57.25, QED 0.4
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\c1cccc(O)c1
InChIKey: IETCXMKUYJHABB-OGLSOCIUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.3, ALogP 4.08, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1OC
InChIKey: ZLHNNFMCOMWKIB-OVCLIPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.46, ALogP 0.69, HBA 6, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/c2cccc3ccccc23)c1O
InChIKey: JYLQYZIMSCUZHA-WOJGMQOQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 20350 nM (pChEMBL 4.690000057220459)
Descriptors: MW 292.29, ALogP 4.2, HBA 4, HBD 1, PSA 75.73, QED 0.45
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\Cc1ccccc1
InChIKey: JNEUHMVWSPIIEB-ZPHPHTNESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 294.31, ALogP 2.34, HBA 4, HBD 2, PSA 88.82, QED 0.78
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1C
InChIKey: AJKLGMAUJDHNPH-WLRTZDKTSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15655 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.3, ALogP 2.63, HBA 6, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
InChIKey: AEAJAFKVDVPSKY-SZXQPVLSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  31799 nM (pChEMBL 4.498000144958496)
Descriptors: MW 490.49, ALogP 3.54, HBA 7, HBD 2, PSA 139.2, QED 0.5
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: AJZZOFJWLBLZPK-COKRBVQGSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 354.32, ALogP 3.32, HBA 6, HBD 1, PSA 127.74, QED 0.48
Compound (SMILES): Cc1cccc(N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: AQSOZKVNPGTRAZ-OVCLIPMQSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 2.56, HBA 5, HBD 4, PSA 85.08, QED 0.39
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: VNABNPZHVUBQPC-CJLVFECKSA-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 1.66, HBA 9, HBD 1, PSA 78.35, QED 0.57