lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccn3)nc2n1
InChIKey: WLWHIIHSJNPZSB-CAOOACKPSA-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 341.4, ALogP 1.38, HBA 8, HBD 1, PSA 97.43, QED 0.43
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2)n1
InChIKey: WQLGHLTWIUDPQB-AUEPDCJTSA-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 429.33, ALogP 6.53, HBA 6, HBD 1, PSA 63.31, QED 0.29
Compound (SMILES): O=C(CSc1nnc(O)nc1O)N/N=C/c1ccccc1
InChIKey: TUVZFKCFFQRYBB-AWNIVKPZSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 21060 nM (pChEMBL 4.679999828338623)
Descriptors: MW 305.32, ALogP 0.53, HBA 8, HBD 3, PSA 120.59, QED 0.42
Compound (SMILES): CC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1c(Cl)cccc1Cl
InChIKey: NUHLJLPQJFXWKP-SRZZPIQSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.25, ALogP 3.85, HBA 2, HBD 0, PSA 35.68, QED 0.6
Compound (SMILES): C/C(=N\O)C(C)(C)Nc1ccc(Br)cc1
InChIKey: FAQQORAEHCBLGB-RIYZIHGNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.16, ALogP 3.49, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): CC1(C)CC(O)=C([N+](=O)[O-])/C(=N\CCCC(=O)O)C1.O
InChIKey: CLQIYCMPAIYUQB-MGAWDJABSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.29, ALogP 2.16, HBA 5, HBD 2, PSA 113.03, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1
InChIKey: BQBUSGQYLDUXNV-VULFUBBASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.5, ALogP 3.59, HBA 8, HBD 1, PSA 116.12, QED 0.43
Compound (SMILES): Cc1cc(C)nc(/N=C/C2=C(O)OC(C)(C)OC2=O)n1
InChIKey: IZRFPDYHHOFSRU-MKMNVTDBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.28, ALogP 1.87, HBA 7, HBD 1, PSA 93.9, QED 0.65
Compound (SMILES): CCCCOc1ccc(/N=C/c2cccs2)cc1
InChIKey: YKWZPEXMPOURHU-FOWTUZBSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.37, ALogP 4.68, HBA 3, HBD 0, PSA 21.59, QED 0.55
Compound (SMILES): CCOc1ccccc1/N=C/C1=C(O)OC(C)(C)OC1=O
InChIKey: DRTUQXCBYNTNFX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.3, ALogP 2.87, HBA 6, HBD 1, PSA 77.35, QED 0.68
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCc2cc(O)[nH]n2)=C(C#N)C1c1cccs1
InChIKey: DEVRXPVQENSXDS-OBGWFSINSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.5, ALogP 4.21, HBA 8, HBD 3, PSA 114.52, QED 0.62
Compound (SMILES): Cc1sc2ncn(/N=C/c3ccco3)c(=O)c2c1C
InChIKey: WBTHJHBDVMJLRB-GIDUJCDVSA-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 273.32, ALogP 2.55, HBA 6, HBD 0, PSA 60.39, QED 0.67
Compound (SMILES): COc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)cc(OC)c1OC
InChIKey: MVYPWRQAXNXLAH-GRSHGNNSSA-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 369.38, ALogP 1.61, HBA 8, HBD 1, PSA 99.86, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: BPVZHVGNNDFMGB-GOBVOVFGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.39, ALogP 1.7, HBA 6, HBD 2, PSA 98.25, QED 0.43
Compound (SMILES): O=C(O)CSC1=N/C(=N/c2cccc(Cl)c2)C2(CCCCC2)N1c1ccccc1
InChIKey: HQVFQXPJCCONTP-HIXSDJFHSA-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 427.96, ALogP 5.77, HBA 4, HBD 1, PSA 65.26, QED 0.67
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2ccccc2OCc2ccc(F)cc2)nnn1-c1nonc1N
InChIKey: AOLSJUJKMUSBGS-BRJLIKDPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.46, ALogP 2.67, HBA 10, HBD 2, PSA 146.34, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)cc1
InChIKey: CXDBXMSOGOSCJY-KGENOOAVSA-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 337.42, ALogP 2.84, HBA 4, HBD 1, PSA 56.14, QED 0.85
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: LZFQTBHVBSVCPL-LGMDPLHJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.47, ALogP 3.44, HBA 9, HBD 2, PSA 125.53, QED 0.28
Compound (SMILES): CCCNc1c(NC(C)=O)c(=O)oc2ccccc12
InChIKey: PAUCMBDAYBRFKH-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 260.29, ALogP 2.57, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): COc1ccc(/C=N/N2CCN(C)CC2)cc1OC
InChIKey: BCGVHFBEYZVGQE-RVDMUPIBSA-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 263.34, ALogP 1.29, HBA 5, HBD 0, PSA 37.3, QED 0.77
Compound (SMILES): CO/C(O)=C/C1=NCCSC1=O
InChIKey: ZIFGXAAJMICNNP-GQCTYLIASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 187.22, ALogP 0.75, HBA 5, HBD 1, PSA 58.89, QED 0.65
Compound (SMILES): CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: LLJSAYDTENQBGU-COOPMVRXSA-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 532.44, ALogP 6.34, HBA 6, HBD 1, PSA 76.71, QED 0.39
Compound (SMILES): CCOC(=O)NC(=O)/C(=N\Nc1ccc(C(F)(F)F)cc1)C(C)=O
InChIKey: UOSHAPLWJROMBT-JAIQZWGSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.28, ALogP 2.33, HBA 6, HBD 2, PSA 96.86, QED 0.48
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccc(N(C)C)cc2)nc1-c1ccc(C)cc1
InChIKey: AMJOXYDPIOLHMR-LPYMAVHISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 4.59, HBA 6, HBD 2, PSA 69.62, QED 0.47
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1
InChIKey: PBMQTGVBSHLVPP-UFFVCSGVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.42, ALogP 2.53, HBA 7, HBD 2, PSA 102.49, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/NC1=NCCN1
InChIKey: KVTJKIWNHJRDBI-NTUHNPAUSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 233.23, ALogP 0.48, HBA 6, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): C/C(CC(=O)NC(C)C)=N\NC(=O)COc1cc(C)c(Br)cc1Br
InChIKey: QKHLRZMPFNRHRU-RGVLZGJSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.17, ALogP 3.31, HBA 4, HBD 2, PSA 79.79, QED 0.48
Compound (SMILES): CCc1c(C(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)csc1C
InChIKey: VSZVQVNTYDWDHD-ZVBGSRNCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.43, ALogP 3.91, HBA 4, HBD 2, PSA 70.14, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: AKJVZFLOSQWOMV-DEDYPNTBSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.42, ALogP 2.83, HBA 7, HBD 2, PSA 101.15, QED 0.31
Compound (SMILES): C/C(=N\c1ccccc1C(F)(F)F)C1=C(O)OCC1
InChIKey: OBDUUCLJVIQOGL-CAOOACKPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.24, ALogP 3.99, HBA 3, HBD 1, PSA 41.82, QED 0.83
Compound (SMILES): CCn1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: SZNCZUXIWJOQGY-AFUMVMLFSA-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 381.44, ALogP 5.32, HBA 4, HBD 1, PSA 59.53, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/N(C)c1cnc2ccccc2n1
InChIKey: HSOGRXYJWDCVNZ-RQZCQDPDSA-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 282.37, ALogP 3.47, HBA 5, HBD 0, PSA 41.38, QED 0.55
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)COc1ccccc1)C1CCCCC1
InChIKey: LPAXYLXDCLVQJS-HZHRSRAPSA-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 410.47, ALogP 3.89, HBA 6, HBD 1, PSA 97.07, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(/N=C\c2cccnc2)CC1.Cl
InChIKey: BREAZECSCKHQGZ-YEBWQKSTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.37, ALogP 2.25, HBA 5, HBD 0, PSA 40.96, QED 0.81
Compound (SMILES): CCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BNGPWYAPLYVNFQ-CAPFRKAQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.37, ALogP 1.69, HBA 6, HBD 0, PSA 92.52, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)cc1
InChIKey: MZSQKZQRGUVQMY-JVWAILMASA-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 396.45, ALogP 4.46, HBA 5, HBD 1, PSA 76.47, QED 0.4
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(C)nc(N2CCOCC2)n1
InChIKey: NIQGSAWMLHWKQL-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.39, ALogP 2.08, HBA 7, HBD 1, PSA 71.87, QED 0.67
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SEXWTFNVJFIGFP-HZHRSRAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.96, ALogP 3.43, HBA 5, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccncc1
InChIKey: MIPJVDLYQSVJIL-MHWRWJLKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.36, ALogP 0.51, HBA 5, HBD 2, PSA 100.52, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Br)c1
InChIKey: XDGXLDQPSSIXMY-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.24, ALogP 2.39, HBA 4, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CC(C)C1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: ZIOXQNNCYOZFTK-WUXMJOGZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.31, ALogP 1.86, HBA 5, HBD 1, PSA 66.96, QED 0.66
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: REKSWJJWCCQHDP-XTCLZLMSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.51, ALogP 5.04, HBA 7, HBD 1, PSA 72.17, QED 0.21
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccc(O)cc2O)sc2c1CCC2
InChIKey: KUHASHMLHNOWSX-GIJQJNRQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.39, ALogP 3.58, HBA 6, HBD 2, PSA 79.12, QED 0.66
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nncc(-c2ccccc2)n1
InChIKey: ZOPNKPSYCZGIKB-CIOYMBLNSA-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 301.35, ALogP 3.65, HBA 5, HBD 1, PSA 63.06, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: SBCWZYDVFQSFID-PHNSAVJNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.38, ALogP 2.97, HBA 6, HBD 1, PSA 103.06, QED 0.44
Compound (SMILES): Cc1ccnn1CC(=O)N/N=C/c1cccs1
InChIKey: KRYDWSIGSVKCSS-KPKJPENVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 248.31, ALogP 1.4, HBA 5, HBD 1, PSA 59.28, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccs3)cc2)cn1
InChIKey: WBMSZMQPUXITOY-NHDPSOOVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.41, ALogP 3.43, HBA 6, HBD 1, PSA 80.65, QED 0.33
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cc(OC)ccc1OC
InChIKey: AMDVXHRQEAMYFN-FBMGVBCBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.43, ALogP 3.58, HBA 8, HBD 1, PSA 90.99, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Nc1ccccc1
InChIKey: VVTAECLNQBMYGB-NTEUORMPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.33, ALogP 3.21, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1ccco1
InChIKey: CSGSFXSMWCBTGS-SXGWCWSVSA-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 267.29, ALogP 2.83, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): COc1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1
InChIKey: ZEJAEHPZXPYFKT-WOJGMQOQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.34, ALogP 3.4, HBA 6, HBD 1, PSA 77.35, QED 0.68
Compound (SMILES): CCOc1ccc(/C=N/OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ARWXJLJCYFYERH-VXLYETTFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.35, ALogP 2.8, HBA 6, HBD 1, PSA 78.38, QED 0.62
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(NC(C)=O)cc2)c1
InChIKey: FIZVJKYJLJXBDH-BUVRLJJBSA-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 466.52, ALogP 3.22, HBA 6, HBD 3, PSA 125.96, QED 0.35
Compound (SMILES): C/C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C)c1sc(N)nc1C
InChIKey: XCJXNSCFLOOJDD-UUYOSTAYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.6, ALogP 3.06, HBA 9, HBD 3, PSA 139.43, QED 0.38
Compound (SMILES): COc1cccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1
InChIKey: LUKHVYWOHOTHHJ-QOCHGBHMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Cl)cc1
InChIKey: LLHZNSULXRGYBM-MFKUBSTISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.95, ALogP 4.25, HBA 5, HBD 1, PSA 63.16, QED 0.48
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=O)c2ccncc2)cc1
InChIKey: PYRMDSIEVHGAQM-LDADJPATSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 2.44, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): O=C(NCCCNCCCNC(=O)c1ccc(/C=N/O)nc1)c1ccc(/C=N/O)nc1
InChIKey: XMDFFSRFGLIPRG-BMNRKXRESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.47, ALogP 0.62, HBA 9, HBD 5, PSA 161.19, QED 0.14
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1O
InChIKey: JKQMTDXYNKYXRW-MFKUBSTISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.43, ALogP 4.38, HBA 5, HBD 2, PSA 83.81, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2F)n1
InChIKey: QYYHGOXQGSEWMS-RQZCQDPDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.32, ALogP 2.41, HBA 6, HBD 0, PSA 60.89, QED 0.7
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cccnc2)/C1=C(\O)OCCOC(C)C
InChIKey: DNFZOIOJWGWKEN-DYTRJAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.45, ALogP 3.86, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): Cn1ccs/c1=N\C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: VJBMKJWKMYENFL-BOPFTXTBSA-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 301.29, ALogP 3.24, HBA 3, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C/C(C)=N/NC(=O)Cc1ccc(Cl)cc1
InChIKey: ZMBDFUUJCLZKLR-YDZHTSKRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.85, ALogP 3.19, HBA 5, HBD 2, PSA 96.86, QED 0.42
Compound (SMILES): O/N=C(\COc1ccccc1O)c1ccccc1
InChIKey: OIGKTCGJDICRHP-NTCAYCPXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.26, ALogP 2.65, HBA 4, HBD 2, PSA 62.05, QED 0.49
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc2c(c1)OCCO2
InChIKey: NXDHBYQPRJGAPS-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.28, ALogP 1.55, HBA 6, HBD 0, PSA 61.53, QED 0.77
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(N2CCOCC2)cc1
InChIKey: DMXIWCKOROCAME-AQTBWJFISA-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 329.43, ALogP 2.74, HBA 5, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): COC(=O)N/N=C\c1cccc(OC(=O)c2cccs2)c1
InChIKey: GLFXIOULYQMJSS-DHDCSXOGSA-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 304.33, ALogP 2.66, HBA 6, HBD 1, PSA 76.99, QED 0.41
Compound (SMILES): COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: YEYVMFDAODVMGL-AWQFTUOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.24, ALogP 1.58, HBA 5, HBD 3, PSA 108.89, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=C3/C=Nc4ccccc43)c2O)cc1C
InChIKey: IUADYGKGLBCALL-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.4, ALogP 4.76, HBA 4, HBD 1, PSA 50.41, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1cccc2ccccc12
InChIKey: CRQONLYBIMRVLL-UDWIEESQSA-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 292.31, ALogP 3.74, HBA 2, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CCOc1ccc(Br)cc1/C=N/O
InChIKey: OHTNAXRFUOZZOB-IZZDOVSWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.09, ALogP 2.66, HBA 3, HBD 1, PSA 41.82, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCCC2)cc1
InChIKey: UYGXLEXMLRUQEU-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.32, ALogP 1.24, HBA 4, HBD 1, PSA 53.93, QED 0.64
Compound (SMILES): C/C(=N\Nc1ccc2nncn2n1)c1cccs1
InChIKey: AKGWDTKAVLAANX-MDWZMJQESA-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 258.31, ALogP 2.02, HBA 7, HBD 1, PSA 67.47, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: ODEZXCVIJIFXTD-NHDPSOOVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.23, ALogP 4.04, HBA 5, HBD 2, PSA 96.84, QED 0.48
Compound (SMILES): CCOC(=O)/C(CCCN(CC)CC)=N\O.CI
InChIKey: QUJYTJMFNIBJKX-BBJSDXRSSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 230.31, ALogP 1.5, HBA 5, HBD 1, PSA 62.13, QED 0.3
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: PVSFTAKJIOLKFC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 4.48, HBA 5, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): O=C(/C=N/O)NCc1cccnc1
InChIKey: HTIOSPKZUJJTTG-IZZDOVSWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 179.18, ALogP 0.16, HBA 4, HBD 2, PSA 74.58, QED 0.39
Compound (SMILES): C(=N/n1cnnc1)\c1cccc2ccccc12
InChIKey: QYIONCSOLVIVGC-LZYBPNLTSA-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 222.25, ALogP 2.31, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): C/C(CC(=O)NC(C)(C)C)=N\NC(=O)COc1ccc(C)cc1Br
InChIKey: QGOCAXRCODAPME-UDWIEESQSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.3, ALogP 2.93, HBA 4, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): Clc1ccc(/C=N/Nc2nn[nH]n2)cc1
InChIKey: SZFUMFNPTAQHAI-BJMVGYQFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.64, ALogP 1.3, HBA 5, HBD 2, PSA 78.85, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC
InChIKey: HNEKRFVNZRSTDT-FHWCKMEISA-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 446.3, ALogP 2.75, HBA 5, HBD 2, PSA 89.02, QED 0.37
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1Cl
InChIKey: QREJKRXMNKIDDY-RQZCQDPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.9, ALogP 2.63, HBA 5, HBD 1, PSA 78.84, QED 0.61
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc(OC)c1OC
InChIKey: WWZSKEQJIXBRIH-ZVBGSRNCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.37, ALogP 2.35, HBA 6, HBD 2, PSA 97.83, QED 0.52
Compound (SMILES): CCOC(=O)N/N=C/c1ccccc1F
InChIKey: QSHDZGYYJHDJAA-KPKJPENVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 210.21, ALogP 1.91, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): CN(C)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
InChIKey: GJFRVVAFQQKQFC-GIDUJCDVSA-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 361.39, ALogP 0.12, HBA 11, HBD 2, PSA 140.35, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: LYRMNZDILZVZGQ-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.23, ALogP 4.18, HBA 4, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): COc1ccc(/C(O)=C/C=N/c2cc(C)on2)cc1
InChIKey: MPZIJYCBGIQUAU-VXBLSONLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.28, ALogP 3.29, HBA 5, HBD 1, PSA 67.85, QED 0.67
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1O
InChIKey: YEPNXDSKPZILNX-CXUHLZMHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  19370 nM (pChEMBL 4.7129998207092285)
Descriptors: MW 385.24, ALogP 2.48, HBA 5, HBD 2, PSA 87.99, QED 0.61
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1ccncc1
InChIKey: DTYUXVSZBMGYRX-LGMDPLHJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.39, ALogP 2.4, HBA 4, HBD 1, PSA 71.42, QED 0.7
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccc(Cl)cc2)c1Cl
InChIKey: CXFHMKGETYGQQE-KPSZGOFPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.13, ALogP 3.94, HBA 5, HBD 0, PSA 56.48, QED 0.47