lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccccc2Cl)c1N
InChIKey: ROAJBFQHNHEVCP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.85, ALogP 2.8, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N2NC(c3ccc(F)cc3)C3C(=O)N(c4ccc(C)c(C)c4)C(=O)C32)cc1
InChIKey: LCRVEBXSEJXNAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.51, ALogP 4.01, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: WNFPRCJAKLDWNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.31, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1cc2nc(SCC(=O)N(C)C)c3c(c2cc1C)CCCC3
InChIKey: GZFVQXACCSCRCJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.48, ALogP 3.91, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)C1CCS(=O)(=O)C1
InChIKey: DTIAMOJXTOGUPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.52, ALogP 1.78, HBA 8, HBD 0, PSA 127.13, QED 0.35
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccccc1
InChIKey: QBMSEXQVXRTXHM-UVTDQMKNSA-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 380.45, ALogP 3.11, HBA 5, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): Cc1ccc2nc(Cl)c(CNCc3ccccc3)cc2c1
InChIKey: NBDZGPTZJSPWHG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.8, ALogP 4.49, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)n1C
InChIKey: VSUYWPQHGYGULY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.5, ALogP 4.4, HBA 7, HBD 0, PSA 65.6, QED 0.34
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccco2)o1)NC1CCCC1
InChIKey: MLPWSVWOSKDGBG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.4, ALogP 1.74, HBA 7, HBD 2, PSA 110.26, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cccc(Cl)c2C)c1C
InChIKey: QBWZBUASVSRUHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.8, ALogP 4.02, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1
InChIKey: GWXBJJXOEMZRIP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 334.38, ALogP 2.71, HBA 6, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)cc1
InChIKey: FARMVCYOPGXOGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.48, ALogP 5.06, HBA 6, HBD 0, PSA 67.64, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC
InChIKey: OMQJWADDXOMAFZ-VOTSOKGWSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  629 nM (pChEMBL 6.201000213623047)
Descriptors: MW 314.34, ALogP 2.76, HBA 5, HBD 1, PSA 69.68, QED 0.83
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)C(=O)OCC)cc1
InChIKey: BBHFOCDSNWMWPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 516.59, ALogP 4.41, HBA 6, HBD 2, PSA 110.8, QED 0.27
Compound (SMILES): CCCn1c(S)nnc1C(C)C
InChIKey: AYYGMEIWTNMKBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 185.3, ALogP 2.1, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): Cc1cc(C)nc(N2N=C(c3ccccc3)CC2=O)n1
InChIKey: XMVIGQFLZWZHGH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.3, ALogP 2.23, HBA 4, HBD 0, PSA 58.45, QED 0.84
Compound (SMILES): CN(C)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: HYRGELCZDSYXHJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.43, ALogP 4.19, HBA 4, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): CC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: ZERKDHFFVLZURC-WYMLVPIESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.54, ALogP 0.97, HBA 5, HBD 3, PSA 135.43, QED 0.54
Compound (SMILES): O=C(O)CCC(=O)N1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: IQXAVFVMIUTGOU-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.41, ALogP 2.57, HBA 4, HBD 1, PSA 77.92, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Cl
InChIKey: HREWCPKDYQCYNV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.86, ALogP 4.91, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)CC(C)O1
InChIKey: XWECWJOGMQERCL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.9, ALogP 1.75, HBA 8, HBD 0, PSA 74.29, QED 0.65
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCc2ccccc2)c1
InChIKey: FEYZJHBPTCWPEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.19, ALogP 2.64, HBA 4, HBD 0, PSA 48.3, QED 0.81
Compound (SMILES): COc1ccc(OCCn2c(=N)n(CCO)c3ccccc32)cc1.Cl
InChIKey: NKDPECCXMQOFDR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 327.38, ALogP 2, HBA 6, HBD 2, PSA 72.4, QED 0.7
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2ccc(Br)o2)CC1
InChIKey: WWCKTCASVHQUDS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.18, ALogP 2.46, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: HXJNBHGQTMHYBX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.46, ALogP 2.51, HBA 6, HBD 2, PSA 102.96, QED 0.7
Compound (SMILES): CC(C)(CNC(=O)COc1ccccc1Cc1ccccc1)N1CCOCC1
InChIKey: ABEICNDNLBOHDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.5, ALogP 2.88, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCCNCC2)nc1
InChIKey: AWTOGESBXYCVMV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.26, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(NS(=O)(=O)c2cccs2)c2ccccc2)CC1
InChIKey: IUYTTWUJOWNUOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.6, ALogP 3.13, HBA 6, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cc2c(s1)CCC2)Nc1ccccc1Br
InChIKey: PSMWDBRGBSTULZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.28, ALogP 3.37, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIKey: LGSIWCWYQKPMKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.35, ALogP 2.31, HBA 7, HBD 1, PSA 104.05, QED 0.26
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)n1
InChIKey: XXXCMOWFMBLSBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.98, ALogP 3.62, HBA 5, HBD 0, PSA 52.57, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(NN)n2)cc1OC
InChIKey: QAHFCUQWQJAXMZ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.37, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1OC
InChIKey: SCXJDODDSWPGEL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 2.19, HBA 6, HBD 2, PSA 89.79, QED 0.72
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1
InChIKey: HBDBVZOIXCKDFK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.49, ALogP 4.72, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nn2c(C)nc3ccccc3c2=O)ccc1[N+](=O)[O-]
InChIKey: PGKRGYPUXDHTAK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.32, ALogP 2.31, HBA 6, HBD 1, PSA 107.13, QED 0.58
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1
InChIKey: OKJPYLFNDLWKRW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.82, ALogP 4.45, HBA 5, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1
InChIKey: IZPPTPZXOGALAW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.34, ALogP 1.74, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1
InChIKey: BGNJQWUZQBRDFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 562.03, ALogP 3.47, HBA 9, HBD 1, PSA 124.36, QED 0.31
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIKey: ACMGZIDPZOCRGX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.39, ALogP 1.42, HBA 5, HBD 0, PSA 72.91, QED 0.79
Compound (SMILES): CCCCCNC(=O)CCc1ccccc1
InChIKey: YOABAXQNDFFNSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.33, ALogP 2.93, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cc1c(O)ccc(C(=O)COc2ccccc2F)c1O
InChIKey: ZYCMWPLATLINDX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.26, ALogP 2.81, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: KSAHYYAXIYRGEQ-ZFXMFRGYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 296.37, ALogP 2.75, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1cccs1
InChIKey: SGYJJYITWMLWJY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.57, ALogP 4.68, HBA 7, HBD 0, PSA 59.73, QED 0.44
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1
InChIKey: DJSZXNPOKGNLSA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 3, HBA 5, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)c2cccc(OCC)c2)s1
InChIKey: POIFTBOALIYXDS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.39, ALogP 2.29, HBA 7, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: HHNYUJMOJUKBFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.99, ALogP 1.96, HBA 6, HBD 2, PSA 114.04, QED 0.52
Compound (SMILES): O=C(c1ccc(F)cc1)N1C2CCC1CC(O)(c1ccc(F)cc1)C2
InChIKey: YGMGLZNQTZCQPI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.37, ALogP 3.62, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CC1=C(C(=O)c2ccccc2)C(c2ccc(O)cc2)NC(S)=N1
InChIKey: CAMHXCWGYHRLFC-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 3.48, HBA 4, HBD 3, PSA 61.69, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)OC(C)C(=O)c1ccccc1
InChIKey: BXKRXPDUQJRMAV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.39, ALogP 3.23, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2)nc1C
InChIKey: DERGDDRHXTXPLC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.46, ALogP 4, HBA 8, HBD 1, PSA 109.94, QED 0.46
Compound (SMILES): CN1CCc2c(c3ccccc3n2C)C1.Cl
InChIKey: SQFVEXPBRZZFHM-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.28, ALogP 2.17, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)N3CCC(C)CC3)nc3ccccc3c2=O)cc1
InChIKey: LQIZCOUDYKGAQT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.56, ALogP 3.14, HBA 7, HBD 1, PSA 93.53, QED 0.44
Compound (SMILES): Brc1cccc(-c2nc3cccnc3nc2-c2cccc(Br)c2)c1
InChIKey: ZFZKEGLNGILSRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 441.13, ALogP 5.88, HBA 3, HBD 0, PSA 38.67, QED 0.39
Compound (SMILES): NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1
InChIKey: HDXHAEYBVYIETN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.34, ALogP 0.65, HBA 4, HBD 1, PSA 83.71, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCCc3ccccc32)cc1
InChIKey: AGRKSLYEDBWPNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.46, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccccc1Cl
InChIKey: QXTBHJZDBFSFRS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.27, ALogP 4.86, HBA 3, HBD 3, PSA 48.98, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2CO)CC1
InChIKey: FWOCZEYAMPDQCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 572.68, ALogP 2.96, HBA 7, HBD 3, PSA 145.35, QED 0.44
Compound (SMILES): Cl.Nc1cccc(Oc2c(F)c(F)c(Oc3cccc(N)c3)c(F)c2F)c1
InChIKey: CWBVCDGPSNLXMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 364.3, ALogP 4.99, HBA 4, HBD 2, PSA 70.5, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: NIXOFIMSZROJDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.33, ALogP 2.46, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CC1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: MDEVBGYONZGAAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.32, ALogP 1.53, HBA 5, HBD 0, PSA 63.91, QED 0.83
Compound (SMILES): CCCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(O)c2ccccc21
InChIKey: CLZBVSUBVGLWFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.47, ALogP 2.05, HBA 6, HBD 3, PSA 117.5, QED 0.53
Compound (SMILES): COc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC
InChIKey: RFEALDNKUDGETD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.5, ALogP 2.68, HBA 8, HBD 1, PSA 110.12, QED 0.73
Compound (SMILES): CNc1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIKey: IMVCRZGFFYFRQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.34, ALogP 2.02, HBA 5, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: OETHIAWOSWUCCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.47, ALogP 3.63, HBA 3, HBD 3, PSA 87.3, QED 0.55
Compound (SMILES): COCc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)o1
InChIKey: ZVMQNOLAIBYYEV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 4.06, HBA 6, HBD 1, PSA 78.52, QED 0.66
Compound (SMILES): COc1ccc(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc1
InChIKey: QYWFQDOGJDHWHC-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 0, PSA 51.13, QED 0.86
Compound (SMILES): C=CCN(C(=O)Nc1ccc(OC)cc1)c1nnc(-c2ccncc2)s1
InChIKey: LLCRYZWYWUOEOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.43, ALogP 3.83, HBA 6, HBD 1, PSA 80.24, QED 0.67
Compound (SMILES): COc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1
InChIKey: RZHQXFXLIKOEAO-DTQAZKPQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.42, ALogP 4.82, HBA 5, HBD 1, PSA 60.17, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1
InChIKey: BBZQVFMYZCLNMT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.18, ALogP 2.46, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)NCc1ccco1
InChIKey: JDFYBIQKXZAMMA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.27, ALogP 2.91, HBA 2, HBD 2, PSA 54.27, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1
InChIKey: RTEDDABNZSWIMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.78, ALogP 3.86, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): Cc1nc(N2CCCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: QTBKAMVDHAOZBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.81, ALogP 2.83, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C)ccc2OC)C1=O
InChIKey: XHOKVMDLYKANMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.46, ALogP 3.19, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIKey: IPMSLSGLVYALQK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.36, ALogP 2.23, HBA 4, HBD 0, PSA 49.15, QED 0.83
Compound (SMILES): Clc1ccc(-c2cnc(Oc3ccccc3)nc2)cc1
InChIKey: PKCJBFRSSAXKIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.73, ALogP 4.59, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): O=C1CN=C(Nc2ccccc2Cl)N1Cc1ccc2c(c1)OCO2
InChIKey: WGXWXUDWQXAQPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.77, ALogP 2.88, HBA 5, HBD 1, PSA 63.16, QED 0.93
Compound (SMILES): Cn1c(=O)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21
InChIKey: VAATXGICUHXDAV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.21, ALogP 3.73, HBA 4, HBD 0, PSA 36.16, QED 0.73
Compound (SMILES): CCOc1cc(C(F)(F)F)cnc1C(=N)NO
InChIKey: MIRUSLOUZRIWNE-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.19, ALogP 1.8, HBA 4, HBD 3, PSA 78.23, QED 0.43
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2n1
InChIKey: GGLJALRHOKSLPV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.51, ALogP 2.9, HBA 6, HBD 1, PSA 105.67, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2nonc2c1N
InChIKey: GJFQGIDAXKOEEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.25, ALogP 1.65, HBA 5, HBD 1, PSA 68.18, QED 0.77
Compound (SMILES): CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: AWRKOVBQJOYUJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.41, ALogP 2.66, HBA 6, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CCCCn1c(O)c(N=Nc2ccccn2)c2ccccc21
InChIKey: XRGFBDPLYOOKHD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.36, ALogP 4.96, HBA 5, HBD 1, PSA 62.77, QED 0.68
Compound (SMILES): COC(=O)CNC(=O)c1c(C)cc(=O)oc1C
InChIKey: YJSRGUYDURYCFY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.23, ALogP 0.16, HBA 5, HBD 1, PSA 85.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIKey: ZSHRQTMHUDGULD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.43, ALogP 5.75, HBA 4, HBD 1, PSA 75.26, QED 0.47
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccccn3)C3CCCCC3)cc2c1
InChIKey: URECCJSFDABKOE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.47, ALogP 4.32, HBA 5, HBD 1, PSA 75.55, QED 0.7
Compound (SMILES): Cc1ccc(C2NNC(=O)C2NC(=O)c2ccccc2)cc1
InChIKey: QGYNZLLHXVPAEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 1.47, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): COc1ccc(CNCC(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC
InChIKey: ZZAJJFZTHJQWAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.44, ALogP 4.01, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)NN=C(S)Nc1ccc(F)cc1
InChIKey: NHAMYHXRNZPFDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.35, ALogP 1.67, HBA 6, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3sccc3n2C)cc1OC
InChIKey: LMILDENACSNEQM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.44, ALogP 3.23, HBA 5, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIKey: YARFTIRKYJXLIM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.38, ALogP 3.3, HBA 5, HBD 1, PSA 73.47, QED 0.68
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1OC
InChIKey: BZZCPXCKFCIUCA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.59, ALogP 4.32, HBA 9, HBD 0, PSA 84.06, QED 0.25
Compound (SMILES): CCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c(C(=O)OC)c2c1
InChIKey: NLDRPPVYBDMXJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.39, ALogP 2.83, HBA 10, HBD 0, PSA 143.52, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)cc1
InChIKey: FUYWSXHEJAWYOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.26, ALogP 0.96, HBA 6, HBD 0, PSA 83.68, QED 0.49