lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(=O)c2nnc(N/N=C\c3ccc(O)cc3)nc2[nH]1
InChIKey: IBKRVZMRMWVJKF-ACAGNQJTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.25, ALogP -0.45, HBA 8, HBD 4, PSA 149.01, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)s1
InChIKey: HUTIQFNMDMVQLK-CXUHLZMHSA-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 283.36, ALogP 2.96, HBA 5, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/CC(C)C
InChIKey: OWMIYCJSWBIBMW-RQZCQDPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.78, ALogP 3.61, HBA 4, HBD 1, PSA 50.41, QED 0.87
Compound (SMILES): Cc1ccccc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: XKSRUXMJHGMEKR-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)c3ccc(Br)cc3)CC2)=C(O)C1
InChIKey: SYBSUOAPGHXAQS-BUVRLJJBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.39, ALogP 3.48, HBA 5, HBD 1, PSA 73.21, QED 0.68
Compound (SMILES): C/C(=N\NC(N)=O)c1ccc(Cl)cc1
InChIKey: NRVQPAZCFBJKNE-WUXMJOGZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 211.65, ALogP 1.73, HBA 2, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)sc2N)cc(OC)c1OC
InChIKey: ZBPVIFHCMHQGBO-FSJBWODESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.48, ALogP 3.79, HBA 7, HBD 2, PSA 95.17, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCCCC2)ccc1O
InChIKey: HAKSHJLLSPIBFO-SFQUDFHCSA-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 305.38, ALogP 1.73, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: SCQIRFDSLIOTGP-DHRITJCHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.43, ALogP 4.01, HBA 6, HBD 2, PSA 96.59, QED 0.43
Compound (SMILES): Cl.Nc1nonc1C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: KGHQNRBNPIQHTL-GAYQJXMFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.11, ALogP 0.88, HBA 7, HBD 3, PSA 126.63, QED 0.57
Compound (SMILES): COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1O
InChIKey: WDHBIANOOALAIX-GIJQJNRQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c1O
InChIKey: MTGFVRLOUBGPDL-UFWORHAWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.79, ALogP 2.77, HBA 6, HBD 2, PSA 88.22, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/O)ccc21
InChIKey: FTCBKTWYMQRPFV-MHWRWJLKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.29, ALogP 3.62, HBA 3, HBD 1, PSA 37.52, QED 0.41
Compound (SMILES): COc1ccc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c2ccccc12
InChIKey: RWHSKYOYQJWJBT-SRZZPIQSSA-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 345.36, ALogP 3.13, HBA 4, HBD 2, PSA 87.31, QED 0.56
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccn1
InChIKey: LMNSIDFBLDEQGO-ATJXCDBQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.47, ALogP 3.26, HBA 6, HBD 1, PSA 91.73, QED 0.76
Compound (SMILES): CSc1ccc(/C=N/n2c(C)nnc2C)cc1
InChIKey: UXBGDDAQUJBQIK-MDWZMJQESA-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 246.34, ALogP 2.5, HBA 5, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccco2)[nH]n1
InChIKey: XMUNOEDGXUCLNR-FMDPHQNASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.35, ALogP 2.41, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/c2cc3c(cc2Br)OCCO3)c1
InChIKey: CTAWGNGDUJTOAT-RQZCQDPDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.17, ALogP 3.88, HBA 5, HBD 0, PSA 73.96, QED 0.47
Compound (SMILES): COc1ccc(/C=N/C(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UGPNXGYAEZANPN-VCHYOVAHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.34, ALogP 2.12, HBA 6, HBD 2, PSA 105.19, QED 0.46
Compound (SMILES): C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1
InChIKey: NMGRXHBZEDQNLD-ZMOGYAJESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.54, ALogP 3.33, HBA 8, HBD 3, PSA 104.43, QED 0.19
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1
InChIKey: XEORZAAZNMLCQY-LICLKQGHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.19, ALogP 3.22, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): CCCCCCCCC(=O)N/N=C(\C)c1ccc(O)cc1O
InChIKey: CEMBSTLLGHLHQG-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.41, ALogP 3.69, HBA 4, HBD 3, PSA 81.92, QED 0.37
Compound (SMILES): CCCC/C(C)=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: BATZFWUTFPTPJK-HAVVHWLPSA-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 360.46, ALogP 4.84, HBA 4, HBD 1, PSA 59.28, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccco1
InChIKey: UKJJPWCLBHICAX-CUQLSPFUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.38, ALogP 3.38, HBA 7, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccncc1
InChIKey: DROBBAOUJNKWAZ-LDADJPATSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 1.95, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1
InChIKey: VZMCGFXEOVIGQX-RIYZIHGNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.28, ALogP 1.09, HBA 7, HBD 1, PSA 107.78, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: QCACHESLGOOCFX-PXLXIMEGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1
InChIKey: MSIQPEIRXOWYLY-RGVLZGJSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.46, ALogP 2.53, HBA 8, HBD 2, PSA 101.63, QED 0.36
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: OZSYAFJGTUQOHM-MYYYXRDXSA-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 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): COc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KIXTYGMDYRDOAU-CXUHLZMHSA-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 315.29, ALogP 2.07, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(/C=C/c1ccco1)=NCC2.O=S(=O)(O)O
InChIKey: NSXYDHODBWHWRR-IPZCTEOASA-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 283.33, ALogP 3.36, HBA 4, HBD 0, PSA 43.96, QED 0.86
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc(F)cc2)/c(=N/Cc2ccc(F)cc2)s1
InChIKey: LNMBXARMYXZWTL-ATJXCDBQSA-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 402.42, ALogP 3.12, HBA 6, HBD 0, PSA 60.66, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2O)n1
InChIKey: NVGCDJZHZBZZAY-CXUHLZMHSA-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 296.33, ALogP 1.98, HBA 7, HBD 1, PSA 81.12, QED 0.75
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)CNc1ccccc1C
InChIKey: RBVMJKCDLYQNES-YOTIAXBGSA-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 297.36, ALogP 3.21, HBA 4, HBD 2, PSA 66.63, QED 0.64
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: RGBPNWBXKNLZKH-LZYBPNLTSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 267.29, ALogP 2.42, HBA 5, HBD 3, PSA 86.19, QED 0.5
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccccc2)CC1
InChIKey: XOCKMWWPRNBSDR-KOEQRZSOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.51, ALogP 2.67, HBA 8, HBD 1, PSA 117.1, QED 0.33
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1C
InChIKey: CGOZCMXITNVFLP-QGMBQPNBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 370.31, ALogP 4.15, HBA 4, HBD 2, PSA 54.24, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccco1
InChIKey: MOYROPUYGGGBOL-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.29, ALogP 2.91, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: FXMBLXDFDWYVCF-PNHLSOANSA-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 504.62, ALogP 4, HBA 7, HBD 1, PSA 107.41, QED 0.37
Compound (SMILES): CC1=NC(C)=C(C(=O)OCCNC(=O)c2ccccc2O)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)OCC1CCCO1
InChIKey: UCGVPQZIODJFHF-XLVZBRSZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 565.58, ALogP 4.07, HBA 10, HBD 3, PSA 169.82, QED 0.13
Compound (SMILES): COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1O
InChIKey: KLVAFTQITXBMCX-VIZOYTHASA-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 320.4, ALogP 2.9, HBA 8, HBD 2, PSA 90.53, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC
InChIKey: XGTKVTPOUHKACF-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.41, ALogP 3.35, HBA 6, HBD 2, PSA 110.36, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XBUKIBKBTIDLEL-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.41, ALogP 3.37, HBA 8, HBD 1, PSA 133.02, QED 0.19
Compound (SMILES): Cc1cc(N/N=C\c2ccccc2)nc(-c2ccccc2O)n1
InChIKey: XMUSWTOMQQMHNO-UNOMPAQXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 304.35, ALogP 3.6, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1O
InChIKey: BKGJQOWUFHIBRQ-VIZOYTHASA-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 = 92060 nM (pChEMBL 4.039999961853027)
Descriptors: MW 304.31, ALogP 0.36, HBA 6, HBD 3, PSA 112.38, QED 0.54
Compound (SMILES): NC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1Br
InChIKey: VJOMMDFKASSPNP-GIJQJNRQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.18, ALogP 2.67, HBA 4, HBD 2, PSA 93.78, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: DSNAVLQCDUEVFB-XDHOZWIPSA-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 = 44327.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.36, ALogP 3.14, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3)nc2O)cc1OC
InChIKey: NHXRORRZKIRUAQ-RGVLZGJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.39, ALogP 2.34, HBA 9, HBD 3, PSA 121.98, QED 0.42
Compound (SMILES): Oc1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1
InChIKey: UTIOCIIPXALBEQ-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.2, ALogP 3.33, HBA 5, HBD 1, PSA 58.2, QED 0.86
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)cc1
InChIKey: LMGIMVOLRHEKCU-MUFRIFMGSA-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 449.51, ALogP 4.86, HBA 6, HBD 1, PSA 85.16, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/CCCCC2C2CCCCC2)cc1[N+](=O)[O-]
InChIKey: OORHLORIUYXOBG-ZZEZOPTASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.51, ALogP 4.31, HBA 5, HBD 1, PSA 101.67, QED 0.59
Compound (SMILES): C(=N/c1cccc2c(/N=C/c3ccco3)cccc12)\c1ccco1
InChIKey: PRXNXMIGZLMOBX-JFMUQQRKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.34, ALogP 5.53, HBA 4, HBD 0, PSA 51, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: SSIYXPQTINJTLT-JYRVWZFOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.3, ALogP 1.81, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): O=C/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: ZOUWBNSRSMCLFY-NBVRZTHBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.72, ALogP 3.19, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C=CCSc1nncn1/N=C/c1ccc(OC)cc1
InChIKey: VMCBRVRDYZAYNS-OQLLNIDSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.35, ALogP 2.45, HBA 6, HBD 0, PSA 52.3, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)N/N=C\c2cc(N=Nc3cccc4ccccc34)ccc2O)cc1
InChIKey: DQKGBPUXEVJYAB-NRIVQEBSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.45, ALogP 5.31, HBA 6, HBD 3, PSA 112.43, QED 0.18
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O)cc1C
InChIKey: VNUUOFTVFCRCLO-ZMOGYAJESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.58, ALogP 4.51, HBA 8, HBD 2, PSA 109.47, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc(-c3cccc(C(=O)O)c3)o1)CO2
InChIKey: LJMJOKVRKXQGFA-ZMFRSBBQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.48, ALogP 4.23, HBA 6, HBD 2, PSA 110.36, QED 0.45
Compound (SMILES): Nc1nnnn1CC(=O)N/N=C/c1ccccn1
InChIKey: NSQHMQHHEJFXJJ-LFYBBSHMSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 246.23, ALogP -1.2, HBA 8, HBD 2, PSA 123.97, QED 0.52
Compound (SMILES): C(=N/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1
InChIKey: TZECJAGSVQFBTH-JTOFFIFKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.57, ALogP 3.65, HBA 6, HBD 0, PSA 44.2, QED 0.68
Compound (SMILES): NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: WYJCBSDNIANXRY-VXLYETTFSA-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 322.4, ALogP 2.1, HBA 5, HBD 2, PSA 81.12, QED 0.44
Compound (SMILES): COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(C)cc1
InChIKey: DICVPIAHQAHWLN-OEAKJJBVSA-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 420.49, ALogP 4.35, HBA 8, HBD 1, PSA 89.6, QED 0.38
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(-n2ccnc2)cc1
InChIKey: ZOILVMKKLKIFCL-OQLLNIDSSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 259.34, ALogP 1.43, HBA 4, HBD 2, PSA 68.23, QED 0.5
Compound (SMILES): C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1
InChIKey: PBBYMTFPIRGIHF-HCBMXOAHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  58400 nM (pChEMBL 4.234000205993652)
Descriptors: MW 437.16, ALogP 4.52, HBA 3, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2cc(C)[nH]n2)c1
InChIKey: IIGUEBRRJNVEPH-AUEPDCJTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.18, ALogP 4.23, HBA 6, HBD 2, PSA 105.67, QED 0.21
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cccc(O)c2)[nH]n1
InChIKey: WKGQDBABIBUEHE-VGOFMYFVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.35, ALogP 1.85, HBA 7, HBD 3, PSA 91.98, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: WXKKXAMHSBCZEU-KGENOOAVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.48, ALogP 3.98, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/N1CCN(c2ccccc2)CC1
InChIKey: JASQRDIPLVCSQS-TXWVUNSISA-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 370.29, ALogP 4.23, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: MVEIJBMIAFNBJV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.42, ALogP 1.4, HBA 6, HBD 2, PSA 92.26, QED 0.58
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CCCC2
InChIKey: ARSRUQWMZUTUAG-RIYZIHGNSA-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 233.34, ALogP 2.72, HBA 3, HBD 0, PSA 39.39, QED 0.58
Compound (SMILES): Cc1ccnc(N/N=C/c2ccco2)n1
InChIKey: CLVVRORPZDHZOZ-KPKJPENVSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 202.22, ALogP 1.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C\c2ccc(N(C)C)cc2)n1
InChIKey: UWCOBXUPUQZMFB-YVLHZVERSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.43, ALogP 2.76, HBA 7, HBD 1, PSA 66.82, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(SC/C(O)=C(/C#N)C(C)=N)o2)cc1
InChIKey: AFXRFIZEYZZCLL-CHGHBZRESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 350.16 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.37, ALogP 3.21, HBA 8, HBD 2, PSA 116.02, QED 0.36
Compound (SMILES): O=C1OCC/C1=C\c1ccc(O)cc1
InChIKey: SWGJGMGISZIHJH-VQHVLOKHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 190.2, ALogP 1.72, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1ccc(/N=C(\C)c2sc3ccccc3c2O)cc1
InChIKey: JQNSVUIKOBFNPM-WOJGMQOQSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 18655 nM (pChEMBL 4.729000091552734)
Descriptors: MW 297.38, ALogP 4.76, HBA 4, HBD 1, PSA 41.82, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)CCCCCNC(=O)c1ccccc1)c1ccccc1O
InChIKey: UULBVFIJAPXLBJ-XQNSMLJCSA-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 367.45, ALogP 3.22, HBA 4, HBD 3, PSA 90.79, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)o1)c1ccccc1
InChIKey: KELMTJCBRCNABZ-QGOAFFKASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 3.03, HBA 4, HBD 1, PSA 57.84, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)c1
InChIKey: WRVGYXMXJQRLMY-HZHRSRAPSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.46, ALogP 3.15, HBA 4, HBD 1, PSA 71, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1
InChIKey: NOYXHRKOAVYAEX-WOJGMQOQSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.36, ALogP 2.19, HBA 5, HBD 2, PSA 84.3, QED 0.56
Compound (SMILES): CCOc1ccc(/C(CCC(=O)O)=N/NC(=S)NCCc2ccccc2)cc1
InChIKey: NUSITGHYTMUYAW-FCDQGJHFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.52, ALogP 3.36, HBA 4, HBD 3, PSA 82.95, QED 0.32
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1ccc(Br)cc1
InChIKey: MAQGIXGUXKNQNI-VCHYOVAHSA-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 358.26, ALogP 4.48, HBA 4, HBD 1, PSA 30.18, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2cc3ccccc3nc2Cl)cc1
InChIKey: UDVLBZCKGUFNLJ-WGARJPEWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.93, ALogP 5.44, HBA 3, HBD 1, PSA 54.35, QED 0.36
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1
InChIKey: XXYZEPSZDPQQPQ-DEDYPNTBSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 310.36, ALogP 2.52, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIKey: CZNRCFIUBKYMFW-VCHYOVAHSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.84, ALogP 2.16, HBA 6, HBD 1, PSA 121.98, QED 0.43
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2ccc(C)cc2)c2ccccc12
InChIKey: ATMMWZRIJACQRN-SRZZPIQSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.46, ALogP 3.43, HBA 3, HBD 2, PSA 41.35, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)[nH]n1
InChIKey: XQFIRBQVDPBWJT-VZUCSPMQSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6840.5 nM (pChEMBL 5.170000076293945)
Descriptors: MW 279.28, ALogP 1.45, HBA 6, HBD 2, PSA 113.28, QED 0.5
Compound (SMILES): CCN(CC)c1ccc2cc(C(N)=O)/c(=N\NC(=O)c3ccncc3)oc2c1
InChIKey: PXJWYMYEBFOTLA-HIXSDJFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response screening assay for agonists of the vasopressin 1 receptor (V1R). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434964 (Confirmation screen (V1R agonists in triplicate)), 434969 (Counterscreen (OXTR agonists in triplicate)), 2797 (Counterscreen (V1R agonists in singlicate))]
Measurement: EC50 = 18605 nM (pChEMBL 4.730000019073486)
Descriptors: MW 379.42, ALogP 2.02, HBA 6, HBD 2, PSA 113.82, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UREDKEJBYRIWLL-OEAKJJBVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.96, ALogP 3.43, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): CCc1ccc2c(Cl)c(C(=O)N/N=C/c3c[nH]c4ccccc34)sc2c1
InChIKey: ZFKLCCYTODIPAF-FOKLQQMPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 381.89, ALogP 5.36, HBA 3, HBD 2, PSA 57.25, QED 0.36
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccccc2)n1
InChIKey: NWFHWIJRCYRLGB-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.41, ALogP 4.12, HBA 5, HBD 1, PSA 59.4, QED 0.54
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCCO2
InChIKey: UTLHGWVXKFNAMM-QGMBQPNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.16, ALogP 4.22, HBA 4, HBD 1, PSA 51.05, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: OZQYFCHZZLZBKG-LZYBPNLTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.77, ALogP 4.5, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): C/C(=N/NC(N)=S)c1ccccc1[N+](=O)[O-]
InChIKey: ZXTPCFPNMVQYEQ-WDZFZDKYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.27, ALogP 1.15, HBA 4, HBD 2, PSA 93.55, QED 0.36