lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)c(O)c2)C1
InChIKey: QWTVPNFWXLCSBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.3, ALogP 2.78, HBA 4, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2cccc3nsnc23)c(OC)c1
InChIKey: XIFUUXSQUOEBOX-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.4, ALogP 2.86, HBA 7, HBD 2, PSA 97.73, QED 0.54
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: VXKSFOSEXWLHOR-KSEXSDGBSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 9215 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.82, ALogP 4.21, HBA 7, HBD 1, PSA 115.95, QED 0.34
Compound (SMILES): Cc1ccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c(C)c1
InChIKey: ZBQYBEFDFKGJJV-VCHYOVAHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 4.45, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: AGLHXCFVCCSSKQ-BUVRLJJBSA-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 378.86, ALogP 4.61, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(OC)ccc(OC)c21
InChIKey: OWWZTGBECYAHPL-FCQUAONHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.49, ALogP 3.13, HBA 7, HBD 0, PSA 90.2, QED 0.57
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC(F)F)cc1
InChIKey: GEBDWZMGYKUIRX-RMLRFSFXSA-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 515.58, ALogP 4.96, HBA 5, HBD 1, PSA 88.07, QED 0.31
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: VJILKMNPFQGGEW-VCHYOVAHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.32, ALogP 2.85, HBA 5, HBD 1, PSA 89.53, QED 0.45
Compound (SMILES): COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)cc1
InChIKey: FEOMOTCCLVKPQZ-ATZGPIRCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.56, ALogP 6.12, HBA 8, HBD 0, PSA 83.13, QED 0.2
Compound (SMILES): CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1
InChIKey: HQRCFDHXONQXFL-LFIBNONCSA-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 335.36, ALogP 0.39, HBA 7, HBD 2, PSA 111.31, QED 0.44
Compound (SMILES): CS/C(=N\c1ccccc1)C1=C(O)OCC1=O
InChIKey: DXXWGOPKZTTZDV-QBFSEMIESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.29, ALogP 2.45, HBA 5, HBD 1, PSA 58.89, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/n2cnc3sc(-c4ccccc4)cc3c2=O)o1
InChIKey: IGVJUGVCKXSRPU-KEBDBYFISA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.39, ALogP 3.91, HBA 6, HBD 0, PSA 60.39, QED 0.53
Compound (SMILES): N#CCC(=O)N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: AHVFEHJDCPIOGU-AUEPDCJTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.25, ALogP 4.36, HBA 4, HBD 1, PSA 70.18, QED 0.52
Compound (SMILES): Cn1cc(/C=N\NC(=O)c2cccs2)c2ccccc21
InChIKey: LYAFPRADHVEKKQ-SXGWCWSVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.36, ALogP 3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): COC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HJTGOKSDGKNLEY-NTUHNPAUSA-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 217.23, ALogP 1.86, HBA 3, HBD 2, PSA 66.48, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)Cc1c(C)n[nH]c1O)c1ccc(Cl)c(Cl)c1
InChIKey: OPSNYQADTDLWGN-REZTVBANSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.2, ALogP 2.81, HBA 4, HBD 3, PSA 90.37, QED 0.59
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O
InChIKey: AMTSJWSKNYMYHU-PJQLUOCWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.14, ALogP 2.03, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC
InChIKey: NQJFHBSKWDVTEP-YSURURNPSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 504.26, ALogP 4.48, HBA 6, HBD 1, PSA 103.06, QED 0.32
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1
InChIKey: ROIMASVNCNBDNT-KOEQRZSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511.56, ALogP 3.69, HBA 9, HBD 2, PSA 135.4, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1
InChIKey: ZBVFPIZLWPNZRY-DEDYPNTBSA-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 373.87, ALogP 3.75, HBA 4, HBD 1, PSA 63.46, QED 0.55
Compound (SMILES): CCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIKey: BVQGWRSKFRSMFC-ZCXUNETKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 3.72, HBA 5, HBD 1, PSA 71.66, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(O)c1
InChIKey: DFRVZIVYWKYYEV-HKOYGPOVSA-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 359.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.07, QED 0.45
Compound (SMILES): CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O
InChIKey: OBUJQPRMTVEICT-FYJGNVAPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.39, ALogP 2.82, HBA 5, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): C/C(=N/NC(=O)Cc1cccn1C)c1ccccc1
InChIKey: NTQCTYCJCWZCGI-VBKFSLOCSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 2.11, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)cc2)cc1
InChIKey: OTNLSBHXSLPHLV-OPJPDEGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 534.64, ALogP 6.21, HBA 6, HBD 1, PSA 83.89, QED 0.27
Compound (SMILES): Cc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1
InChIKey: UCCWIMVNJQKZNI-ZMOGYAJESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.43, ALogP 3.81, HBA 6, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CNc1ccccc1
InChIKey: YMPSAZJWHGAVHM-NUGSKGIGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.3, ALogP 2.08, HBA 11, HBD 4, PSA 169.37, QED 0.22
Compound (SMILES): CCCCOc1ccc(C(=O)/N=c2\sccn2C)cc1OC
InChIKey: PSHYMURMLWEXGW-MSUUIHNZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.41, ALogP 3.02, HBA 5, HBD 0, PSA 52.82, QED 0.77
Compound (SMILES): COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: HPFWXLCXJCLVGW-YVNNLAQVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 2.49, HBA 7, HBD 1, PSA 90.63, QED 0.65
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3)c2C)S(C)(=O)=O)c(C)c1
InChIKey: FLCBWSHXZITEKP-MFKUBSTISA-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 452.58, ALogP 3.63, HBA 5, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): CC/N=C1\SC(CC(=O)Nc2ccccc2OCC)C(=O)N1CC
InChIKey: QBAZDZVNJBIYCS-ZCXUNETKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.46, ALogP 2.75, HBA 5, HBD 1, PSA 71, QED 0.82
Compound (SMILES): CC1CC(O)=CC(=O)C1C(=O)OC(C)(C)C
InChIKey: MGWBUWIKFKKJKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 226.27, ALogP 2, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CC(C)=CCCC1=CCC(/C(C)=N/NC(N)=O)CC1
InChIKey: WHFWQOLTYRCHGU-SFQUDFHCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.38, ALogP 3.5, HBA 2, HBD 2, PSA 67.48, QED 0.44
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(O)cc(O)c1
InChIKey: ZWYZYQKDQCGSOT-QGMBQPNBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.29, ALogP 1.97, HBA 6, HBD 3, PSA 112.13, QED 0.5
Compound (SMILES): Cc1ccc(/N=C2/C(Cl)=C(O)OC2NC(=O)c2ccccc2)cc1
InChIKey: ZUJCWWHYXLZDTG-HKWRFOASSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.78, ALogP 3.82, HBA 4, HBD 2, PSA 70.92, QED 0.89
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1
InChIKey: STVUQYNUZOQKKO-LSHDLFTRSA-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 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 447.9, ALogP 3.32, HBA 7, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1
InChIKey: KALPNLSEETUKEC-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 310.44, ALogP 2.6, HBA 4, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): NC(=O)C(=O)N/N=C1\CCc2ccccc21
InChIKey: IFVAOHIVVMLWMZ-UKTHLTGXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.23, ALogP -0.06, HBA 3, HBD 2, PSA 84.55, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1
InChIKey: JAHUPQUIAKKLSX-DJKKODMXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.29, ALogP 2.73, HBA 4, HBD 2, PSA 87.63, QED 0.58
Compound (SMILES): C(=N/Nc1nc(-c2ccccn2)nc2ccccc12)\c1ccccc1
InChIKey: OPFPUMGPIKYLEE-HYARGMPZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.38, ALogP 4.14, HBA 5, HBD 1, PSA 63.06, QED 0.45
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1Cl
InChIKey: WNUGZVJSQUTWLQ-IFRROFPPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.21, ALogP 3.87, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): Clc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1Cl
InChIKey: VOQUYEFZMWAYIS-NGYBGAFCSA-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 307.14, ALogP 3.73, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CCC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1
InChIKey: NHDHHMGCKLJKGH-FCDQGJHFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.52, ALogP 4.04, HBA 6, HBD 1, PSA 72.17, QED 0.36
Compound (SMILES): CC1CCCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)C1
InChIKey: LOOMSYQSPCCJAX-HNENSFHCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.54, ALogP 2.66, HBA 5, HBD 0, PSA 54.67, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cccnc1
InChIKey: KIMXQYHKKVHUCM-HYARGMPZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.38, ALogP 3.42, HBA 4, HBD 1, PSA 63.58, QED 0.56
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c(C)oc3ccccc23)n1
InChIKey: YPQOHDRFJNUCLR-LZYBPNLTSA-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 282.3, ALogP 2.99, HBA 6, HBD 2, PSA 83.54, QED 0.57
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccncc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BTRQDYNOMBIQHH-SZXQPVLSSA-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 445.48, ALogP 2.68, HBA 8, HBD 0, PSA 107.92, QED 0.35
Compound (SMILES): Cn1c(-c2ccccc2)c(/C=N/NC(=O)c2cccnc2)c2ccccc21
InChIKey: QVVMARXLFCDRMV-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 4, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: SDCDYZQVTBTSGW-LICLKQGHSA-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 397.25, ALogP 2.88, HBA 5, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): O=C(N/N=C1\CCC\C1=C(/O)C(F)(F)F)c1cccc(O)c1
InChIKey: ATBJFBAPVUAERI-SIBNOYASSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.26, ALogP 3.04, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1ccc(Cl)cc1
InChIKey: VLZBSNKTWGNOPQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.7, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: SUIWEPWGMOWWKE-DJKKODMXSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.42, ALogP 2.03, HBA 10, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: BUOJJJZNCZSFTM-RQZCQDPDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.33, ALogP 2.73, HBA 6, HBD 3, PSA 91.76, QED 0.5
Compound (SMILES): O=C(O/N=C1/CCCc2occc21)c1ccccc1
InChIKey: HDWCQSQELAASEP-SSZFMOIBSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.27, ALogP 3.18, HBA 4, HBD 0, PSA 51.8, QED 0.61
Compound (SMILES): CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1
InChIKey: FGCRYBUTYRBYGV-QOCHGBHMSA-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 485.63, ALogP 2.92, HBA 7, HBD 1, PSA 88.18, QED 0.29
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1
InChIKey: IEPKLMUEXSTZJD-VULFUBBASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.47, ALogP 3.97, HBA 8, HBD 1, PSA 129.36, QED 0.16
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC2CSC2)cc1
InChIKey: NWVKHQSNVVSPBO-MFKUBSTISA-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 481.6, ALogP 3.53, HBA 6, HBD 1, PSA 88.07, QED 0.37
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1C(=O)NN=C1C
InChIKey: YRQAWKYBFVCKKB-CAOOACKPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.36, ALogP 0.67, HBA 7, HBD 2, PSA 110.61, QED 0.56
Compound (SMILES): COc1ccc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)cc1OC
InChIKey: YSHQSZJCJJMRDO-VXPUYCOJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 3.32, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2ccc(F)c(F)c2)c1
InChIKey: QZKZNWPZBUUTQD-CAOOACKPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 276.24, ALogP 3.11, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1
InChIKey: HZGNJFVUZQYUIV-LWONHAKGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.54, ALogP 2.05, HBA 7, HBD 0, PSA 79.24, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccc(Cl)cc1
InChIKey: LHMLMTFCTPVCHR-YDZHTSKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.93, ALogP 2, HBA 5, HBD 2, PSA 107.94, QED 0.5
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2ccccc2O)o1
InChIKey: UPOOPFWHRVJYCO-RGVLZGJSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.34, ALogP 3.33, HBA 7, HBD 2, PSA 127.2, QED 0.38
Compound (SMILES): COc1ccc2cc(/N=C/c3nc(-c4ccc(C)cc4)oc3O)cnc2c1
InChIKey: CKRIKXBMPNPYSM-WSDLNYQXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.39, ALogP 4.66, HBA 6, HBD 1, PSA 80.74, QED 0.54
Compound (SMILES): CN(C)c1ccc(/C=C2C(=N\O)/C3CCN/2CC3)cc1.Cl
InChIKey: ZUZUCJMVKCPEEI-INFQSNGBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.36, ALogP 2.65, HBA 4, HBD 1, PSA 39.07, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CCCC(O)=C2C1c1coc2ccccc2c1=O
InChIKey: JVPYKGBIYYDDQG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.41, ALogP 4.16, HBA 6, HBD 1, PSA 89.1, QED 0.81
Compound (SMILES): C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)/C(=N\NC(N)=S)CCC12
InChIKey: MOQTVGQHEGMMDS-OGUQNDCBSA-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 361.56, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.38
Compound (SMILES): Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3CN3CCCCC3)cc2)c1
InChIKey: FIWVAISHBIQYOU-RWPZCVJISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.58, ALogP 2.87, HBA 11, HBD 2, PSA 149.58, QED 0.25
Compound (SMILES): O/N=C1\CC/C(=N\O)c2nn(-c3ccc(Cl)cc3Cl)nc21
InChIKey: SWHTVRNGLVFMQL-YPOGWSRFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.14, ALogP 2.72, HBA 7, HBD 2, PSA 95.89, QED 0.62
Compound (SMILES): CCN1C(=O)/C(=C/c2cccs2)S/C1=N/c1ccc(OC)cc1
InChIKey: KMLRFNVZFZBKEU-XVZOTVTFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.46, ALogP 4.38, HBA 5, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N(C)C)cc1
InChIKey: SSWJPXMGKXDBFZ-MHWRWJLKSA-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 253.31, ALogP 2.27, HBA 4, HBD 0, PSA 57.21, QED 0.62
Compound (SMILES): CN1/C(=C/C=N/n2cnnc2)C(C)(C)c2ccccc21
InChIKey: OJQDNCSKUPMUTC-HECFVYJASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.34, ALogP 2.42, HBA 5, HBD 0, PSA 46.31, QED 0.79
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KZGPSVMVCRWZPV-OEAKJJBVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.51, ALogP 1.36, HBA 6, HBD 2, PSA 117.17, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1ccco1)c1cc(Cl)sc1Cl
InChIKey: KKDCZJUCXDSDBY-MKMNVTDBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.17, ALogP 3.8, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccccc2)ccc1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: DFJCBKXYTLAXDM-WGOQTCKBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.56, ALogP 4.75, HBA 7, HBD 2, PSA 105.81, QED 0.37
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIKey: BQZUSOLVZDVNQF-DJKKODMXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.27, ALogP 4.31, HBA 5, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): Cc1c(/N=C/c2ccco2)n(Cc2ccccc2)c2ccccc12
InChIKey: JTONHBSNAOKVHG-HYARGMPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.39, ALogP 5.34, HBA 3, HBD 0, PSA 30.43, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIKey: YKVWPPGEFKVJRM-VULFUBBASA-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 476.45, ALogP 2.7, HBA 8, HBD 2, PSA 149.23, QED 0.16
Compound (SMILES): C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1
InChIKey: JFKQFIQZIZKACT-AWQFTUOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  17268 nM (pChEMBL 4.763000011444092)
Descriptors: MW 313.71, ALogP 4.59, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cc(OC)c(OC)cc1OC
InChIKey: XYAYAUJYLLPTDJ-HTXNQAPBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.45, ALogP 3.59, HBA 9, HBD 1, PSA 100.22, QED 0.53
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: JNGGCUKAMAPQNX-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.4, ALogP 4.04, HBA 6, HBD 1, PSA 63.58, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIKey: VBGYHNXBLKXTPC-GXDHUFHOSA-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 263.37, ALogP 1.54, HBA 3, HBD 1, PSA 36.86, QED 0.5
Compound (SMILES): C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(N2CCOCC2)s1
InChIKey: LKKAEMXPPQJMQQ-OQKWZONESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.49, ALogP 4.76, HBA 5, HBD 0, PSA 28.07, QED 0.48
Compound (SMILES): CC(/C=C(\O)c1ccc(F)cc1)=N\c1ccc(N2CCOCC2)cc1
InChIKey: JZRNICIABXXDHC-UAKSEAGPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 4.35, HBA 4, HBD 1, PSA 45.06, QED 0.66
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: FHJJFVILCRENEW-SRZZPIQSSA-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 394.26, ALogP 3.87, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): Cn1cccc1/C=N/NC(=O)Cn1cnc2ccccc21
InChIKey: IOOSUFLGGUEDHP-RQZCQDPDSA-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 281.32, ALogP 1.53, HBA 5, HBD 1, PSA 64.21, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIKey: KMNPODHEFSWIMJ-TURZUDJPSA-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 514.1, ALogP 5.61, HBA 6, HBD 0, PSA 70.8, QED 0.37
Compound (SMILES): Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccccc1
InChIKey: XDQSKRYMGXUQMG-JVWAILMASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.48, ALogP 4.04, HBA 5, HBD 2, PSA 74.97, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)o1
InChIKey: ARLMWGQNQINWMM-YDZHTSKRSA-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 404.5, ALogP 4.23, HBA 6, HBD 1, PSA 72.42, QED 0.28