lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCSc1ccccc1)NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIKey: FLXFUHLJSIPNBP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.41, ALogP 3.27, HBA 6, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): CC(=O)N(C)c1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
InChIKey: QZKUTISYFKZPGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.39, ALogP 1.58, HBA 6, HBD 1, PSA 103.72, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: QMLRNTPTRWMCOP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): Cc1nnc(SCc2nc3ccccc3nc2C)s1
InChIKey: LKDFAFMFNBPJKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.4, ALogP 3.39, HBA 6, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Cc1nnc(O)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: QCZOKVGKYYGFHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 281.31, ALogP 2.86, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-]
InChIKey: TWEAXLXUKNSLFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.38, ALogP 3.28, HBA 6, HBD 1, PSA 99.29, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIKey: MBQIABJOWRHAOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.43, ALogP 4, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1
InChIKey: DGRGOSGQOQWJCO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.86, ALogP 1.61, HBA 5, HBD 1, PSA 63.57, QED 0.83
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(C(=O)O)ccc2c1=O
InChIKey: YCNGEILJMGJVEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.54, ALogP 4.68, HBA 6, HBD 2, PSA 101.29, QED 0.22
Compound (SMILES): Oc1nnc(-c2ccccc2)c2nn(-c3ccc(Br)cc3)cc12
InChIKey: DJPAINHDZJKATQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.21, ALogP 3.95, HBA 5, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: BTEDODWSZRAROT-DTQAZKPQSA-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 441.53, ALogP 3.49, HBA 7, HBD 1, PSA 88.6, QED 0.4
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccc(SC)cc2OC)cc1
InChIKey: XMIGDKKCYGEWRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.4, ALogP 3.56, HBA 6, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccccc1)CCCCC2
InChIKey: HZZGEVXBLCDNSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.42, ALogP 4.51, HBA 3, HBD 0, PSA 36.68, QED 0.62
Compound (SMILES): Cc1nc(N2CCOCC2)nc(O)c1C(O)C(Cl)(Cl)Cl
InChIKey: GKEJJXHPPBBOFZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.61, ALogP 1.73, HBA 6, HBD 2, PSA 78.71, QED 0.8
Compound (SMILES): O.O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: NJSWYOIJKIXYHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.91, ALogP 2.93, HBA 4, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: KORNLDOGDIDEBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.46, ALogP 1.53, HBA 6, HBD 2, PSA 89.13, QED 0.75
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: JKFXMNRWGIUBNX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.77, ALogP 3.68, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1
InChIKey: LOUVUGFEHGEXFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.47, ALogP 4.72, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccccc2F)cc1
InChIKey: OOLKGQSWHYDDRW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.36, ALogP 2.77, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1sc2ncnc(NCc3ccccc3)c2c1C
InChIKey: PLTUYNPFGXPAAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.37, ALogP 3.92, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)Nc1nc2nonc2nc1Nc1ccccc1
InChIKey: LZLPIDIYXMHINH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.3, ALogP 2.58, HBA 7, HBD 2, PSA 88.76, QED 0.75
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1
InChIKey: LAYNIDVNMKRZNL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1
InChIKey: AMDKDQKYYNCXHM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.5, ALogP 3.35, HBA 7, HBD 2, PSA 93.21, QED 0.42
Compound (SMILES): COCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: YMWITJHFEKSYND-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 4.06, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: AFWZIJWCDZWCIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.38, ALogP 4.36, HBA 4, HBD 1, PSA 78.72, QED 0.6
Compound (SMILES): Cc1nnc2n1CCCCC2
InChIKey: RHRPZLVMVUMFPD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 151.21, ALogP 1.31, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): COc1cc(C(=O)OC(C)CN2CCN(C)CC2)cc(OC)c1OC.Cl
InChIKey: YYTHFGUDZRHTDR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.43, ALogP 1.51, HBA 7, HBD 0, PSA 60.47, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1
InChIKey: JXOFSHHKGWLZJT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.35, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(CSc1nnnn1Cc1ccccc1)c1ccc(F)cc1
InChIKey: UBMIPPPWQVXLKZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.37, ALogP 2.84, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: NVINIWDQRNZVHZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 528.63, ALogP 2.89, HBA 7, HBD 1, PSA 108.49, QED 0.61
Compound (SMILES): COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC
InChIKey: SHOCKRJNZFYLNQ-APWZRJJASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.38, ALogP 1.77, HBA 8, HBD 0, PSA 95.89, QED 0.71
Compound (SMILES): CCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1
InChIKey: AEINRCKWDKCKJY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.55, ALogP 4, HBA 9, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1
InChIKey: ZJIBFPJTRDEEOX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 4.31, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): CCc1nc2ccccc2n1CCc1ccccc1.Cl
InChIKey: ZKKJQVJXKAHPKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 250.34, ALogP 3.84, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Br.CCOCc1cn(CC(=O)c2ccc(Cl)cc2)c(C)nc1=N
InChIKey: NOVIITXKGIIBKZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.79, ALogP 2.74, HBA 5, HBD 1, PSA 67.97, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: XMSLSAXHOVLTKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.45, ALogP 3.8, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: LPIPINHRRHQQMY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.24, ALogP 2.21, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c1C
InChIKey: KDFWWGZBFWTJCG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 494.48, ALogP 5.43, HBA 7, HBD 1, PSA 90.25, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(SCc3ccccc3)n(S(C)(=O)=O)n2)cc1
InChIKey: SJLWIDANHBOKPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.48, ALogP 3.05, HBA 7, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(CS(=O)(=O)c3ccccc3)on2)cc1
InChIKey: BHOBHEHYQRSRNT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.38, ALogP 3.32, HBA 5, HBD 0, PSA 69.4, QED 0.72
Compound (SMILES): CCc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2cc3cc(F)ccc3n12
InChIKey: RELFSTXOVGJXCE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 3.49, HBA 5, HBD 1, PSA 68.4, QED 0.5
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)C1
InChIKey: BLMMQWMQLNIGND-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.54, ALogP 2.35, HBA 8, HBD 0, PSA 80.56, QED 0.69
Compound (SMILES): O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccc(F)cc1
InChIKey: LCYHWMOEOILEAJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.31, ALogP 2.14, HBA 5, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIKey: WGMONLHQASIAKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.43, ALogP 1.39, HBA 7, HBD 2, PSA 112.19, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)N1CCSc2ccccc21
InChIKey: YOUPFYAFIJQDNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.36, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCN(CC)CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O
InChIKey: RYGQDARFFXKVKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.37, ALogP 0.65, HBA 6, HBD 2, PSA 106.14, QED 0.78
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12
InChIKey: RDQWGNDMRXGESG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.32, ALogP 2.91, HBA 4, HBD 1, PSA 76.74, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCOCC1
InChIKey: KNDWIWYIFOKLFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.38, ALogP 2.37, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): Cn1c(=O)c2nc(N3CCOCC3)[nH]c2n(-c2ccccc2)c1=O
InChIKey: JKVPMAYGQXJTCX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.34, ALogP 0.25, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(CN(C)C(C)c3ccon3)c(C)o2)c(C)c1C
InChIKey: WWTBGDHHAMEQDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 4.46, HBA 6, HBD 0, PSA 64.53, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1NCc1ccco1
InChIKey: QDOWIAMDIQTEBJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.35, ALogP 3.93, HBA 5, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1
InChIKey: GJJINOQFEWSYQU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.35, ALogP 2.51, HBA 4, HBD 4, PSA 102.79, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCN(C)C
InChIKey: VOVHUQIKTIZQTH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  670 nM (pChEMBL 6.173999786376953)
Descriptors: MW 256.73, ALogP 1.64, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(OC)c3ccccc3n2)cc1
InChIKey: YTWHBYPYZLSPLQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)/C=C/c2cccs2)cc1OC
InChIKey: KQVBFAXFEVFYEX-SOFGYWHQSA-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 375.45, ALogP 2.68, HBA 6, HBD 1, PSA 73.86, QED 0.54
Compound (SMILES): COc1ccc(CCN=C(S)NNC(=O)c2c(Br)c(C)nn2C)cc1OC
InChIKey: PAVGIINMOAFZSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.37, ALogP 2.27, HBA 6, HBD 3, PSA 89.77, QED 0.27
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1
InChIKey: ZNURNSSOMKOWIM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.25, ALogP 4.43, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CCC(C)Sc1nc(O)cc(O)n1
InChIKey: WWGZKYNFFKZCFX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 200.26, ALogP 1.78, HBA 5, HBD 2, PSA 66.24, QED 0.57
Compound (SMILES): CSc1cccc(-n2cc(-c3ccc4c(c3)OCO4)nc2O)c1
InChIKey: WUIJWPSJFCCFLN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.38, ALogP 3.7, HBA 6, HBD 1, PSA 56.51, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)cc1OC
InChIKey: CVUYLNBMMBZNNE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.28, ALogP 4.24, HBA 4, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): c1ccc(CSc2ncnc3ccccc23)cc1
InChIKey: QJZTVGMLKDNEMO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.34, ALogP 3.92, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CC(NC(=O)c1cc(COc2ccccc2)on1)c1nccs1
InChIKey: DRTIETPYHYPBQB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.38, ALogP 3.2, HBA 6, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1C1CCCCC1)N(C)C
InChIKey: FMNHLMDSUZNPAL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.02, ALogP 6.2, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): O=C(NNc1cccc(Cl)n1)c1c(F)cccc1F
InChIKey: IWZFGZSUNIDJDG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.67, ALogP 2.77, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIKey: ACBYDZONENBLHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.47, ALogP 1.88, HBA 4, HBD 1, PSA 89.7, QED 0.89
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccnc1)oc1ccccc12
InChIKey: IUBZSFCXLOOQCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.33, ALogP 4.24, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): CCC1=Nc2cc(C(=O)NCc3cccnc3)ccc2Sc2ccc(C)cc21
InChIKey: URDKQQIMLBJZOD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.51, ALogP 5.32, HBA 4, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: BIYWSLRZCGRNJO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.35, ALogP 3.23, HBA 3, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(O)c1Cc1ccccc1
InChIKey: UPOCVBGJUWKZNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.73, ALogP 3.89, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCCC1
InChIKey: GWZVXUBTTXOKFS-WJDWOHSUSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.38, ALogP 1.77, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): N#Cc1c(NC(=O)CN2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: CTKWJAQUTWYBLS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.76, HBA 5, HBD 1, PSA 78.5, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCC(c2ccccc2)N(C)C)c1
InChIKey: LAHWQRXEXXAMKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.5, ALogP 4.3, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCN(C(C)C)C(CCO)C2)c1
InChIKey: FMCLPKVONZMCNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.49, ALogP 2.46, HBA 5, HBD 1, PSA 44.53, QED 0.88
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: MVZYRNSZDHRXKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.52, ALogP 3.29, HBA 7, HBD 1, PSA 92.45, QED 0.58
Compound (SMILES): COc1cccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: AVGLCTPONXJEHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.54, ALogP 3.62, HBA 8, HBD 0, PSA 93.74, QED 0.29
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIKey: QMDSUZOAQMNIKS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 523.65, ALogP 2.93, HBA 5, HBD 0, PSA 95.07, QED 0.58
Compound (SMILES): CC(C)(C)C1=Nn2c(nnc2-c2ccccn2)SC1
InChIKey: YJNNYDQUGRYYCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.36, ALogP 2.7, HBA 6, HBD 0, PSA 55.96, QED 0.8
Compound (SMILES): C=CCNC(S)=NNC(=O)c1ccc(OCCC)cc1
InChIKey: JYURFXOTCKVPKL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.39, ALogP 2.18, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c(C)cc1C
InChIKey: GKXGEFVEXTYUBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.41, ALogP 2.76, HBA 4, HBD 3, PSA 112.57, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc1ccccc1)c1ccccn1
InChIKey: RYCYWWQWQRBVKU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.88, ALogP 5.13, HBA 3, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: UJAOWMSOKDXDKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.42, ALogP 1.98, HBA 8, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: DMITUSYNTPNGBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.48, ALogP 2.07, HBA 6, HBD 1, PSA 105.4, QED 0.85
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1nnc(-c2ccccc2C(F)(F)F)o1
InChIKey: DLRJPNZBZBCGAD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.32, ALogP 5.39, HBA 5, HBD 0, PSA 64.95, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)c(OC)c1
InChIKey: ZUDQKIBNNQZRTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 4.36, HBA 4, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1F
InChIKey: BLNRCUKUAHWMHL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.38, ALogP 2.69, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CCSc1nnc2c(n1)OC(c1ccccn1)N(C(C)=O)c1ccccc1-2
InChIKey: AGLKDZSHXGAOFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.45, ALogP 3.49, HBA 7, HBD 0, PSA 81.1, QED 0.64
Compound (SMILES): COc1ccccc1N1CC(C(=O)OC(C)C(=O)N2CCCc3ccccc32)CC1=O
InChIKey: OXIYVGIXLIPWDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.48, ALogP 2.96, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Br)cc1C(=O)O
InChIKey: AXVRXYUADTYZQP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Counter Screen for TR3-Based Bcl-B Inhibitors: Fluorescence Polarization Bcl-B/FITC-Bim-BH3 Assay. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 294.15, ALogP 3.55, HBA 2, HBD 1, PSA 42.23, QED 0.92
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1
InChIKey: MNKSTBHRFFNIOB-MOSHPQCFSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.5, ALogP 4.64, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O
InChIKey: KYKJGMTXQIEDNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.34, ALogP 3.49, HBA 5, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): COc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: JCWHGSSXNUDJLI-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 454.91, ALogP 3.33, HBA 6, HBD 0, PSA 72.22, QED 0.59
Compound (SMILES): CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIKey: LNXDSISMNMAOHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.89, ALogP 3.49, HBA 5, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CC(OC(=O)CNC(=O)c1ccco1)C(=O)N(C)c1ccccc1
InChIKey: NAQMJXFWFQJBGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.34, ALogP 1.6, HBA 5, HBD 1, PSA 88.85, QED 0.81
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCc2ccccc21
InChIKey: RCXSZIQSSSGPNS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.4, ALogP 3.86, HBA 2, HBD 0, PSA 25.24, QED 0.72