lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2n(n1)C(c1sccc1C)Nc1c(C)cccc1-2
InChIKey: LBESTFAWACPCKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.41, ALogP 4.51, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): N=C(Cc1cccs1)NOC(=O)COc1ccc(Br)cc1
InChIKey: WHGNKACDSDZLNU-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 369.24, ALogP 3.16, HBA 5, HBD 2, PSA 71.41, QED 0.48
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3ccc(C)c(C)c3)oc12
InChIKey: URNDTOPOTNRMJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.66, ALogP 5.76, HBA 5, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: OQOORCVHDDPVJD-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 432.5, ALogP 2.52, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccc2)N2CCN(c3ncccn3)CC2)cc1
InChIKey: BDPAGHWJLYCUKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.59, ALogP 2.11, HBA 10, HBD 0, PSA 110, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1N=C(S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
InChIKey: LHCKTMKYCCLGFF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.74, ALogP 3.93, HBA 5, HBD 4, PSA 133.93, QED 0.09
Compound (SMILES): O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccccc2)CC1
InChIKey: GINIEOJDYMWIPG-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 412.52, ALogP 2.72, HBA 5, HBD 1, PSA 82.08, QED 0.82
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: PJINLHCKMKAITK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.32, ALogP 4.13, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1
InChIKey: VZIVCQRTNDETDU-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 420.44, ALogP 4.91, HBA 5, HBD 1, PSA 75.8, QED 0.46
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: RENRJWATKGLJOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.37, ALogP 3.94, HBA 5, HBD 0, PSA 48.42, QED 0.54
Compound (SMILES): COC(=O)c1cccc(N)c1CN1CCC(Cc2ccccc2)CC1
InChIKey: YWPACUKJYKRIDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.45, ALogP 3.51, HBA 4, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccccc2Cl)c1
InChIKey: MUXKOHPMHXDQGE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.9, ALogP 6.73, HBA 4, HBD 1, PSA 56.15, QED 0.16
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(S)=Nc3ccc(OC)cc3)CC2)cc1
InChIKey: HCIPGQANNYDLJS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.52, ALogP 2.18, HBA 6, HBD 2, PSA 100.54, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)N1
InChIKey: XEZGXZOPDHWWAF-YRNVUSSQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.76, ALogP 3.26, HBA 4, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): CCC(=O)Nc1cc(C)c(NC(=O)c2ccccc2OC)cn1
InChIKey: ODFZQDINVLSBSG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.36, ALogP 3, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1Cl
InChIKey: PMUMZPVBMDHUTQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.76, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(F)cc2)no1
InChIKey: KSMZXWXFGSKSHX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.39, ALogP 3.97, HBA 6, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc3ccccc3n2)cc1
InChIKey: NKTAAIZODJZQSN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.43, ALogP 2.19, HBA 5, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): Cc1noc(C)c1COC(=O)CCCc1nc2ccccc2s1
InChIKey: CKRZVACRCCSEPQ-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 330.41, ALogP 3.97, HBA 6, HBD 0, PSA 65.22, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIKey: GZMHNGUVSRFJAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.54, ALogP 1.46, HBA 7, HBD 1, PSA 103.4, QED 0.57
Compound (SMILES): O=C(Cc1cccs1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: HFEDOTNVOVTPQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.63, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1OC
InChIKey: AUQSTOXOSHRUFZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 4.77, HBA 6, HBD 0, PSA 60.36, QED 0.57
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(Br)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2
InChIKey: NZPYQGKTXWDDFW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 507.39, ALogP 2.37, HBA 10, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1-c1ccccc1)OCO2
InChIKey: XXYVOHVTBJHXFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.37, ALogP 3.36, HBA 6, HBD 1, PSA 82.45, QED 0.72
Compound (SMILES): CCCCCCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIKey: JMEULZSEFYXSMX-ZHACJKMWSA-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 319.36, ALogP 3, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1cccc(OC)c1
InChIKey: ACQAHSHAARKOJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.4, ALogP 3.17, HBA 6, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): Cc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1
InChIKey: WZNWRZQLPLCMCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.44, ALogP 3.57, HBA 6, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)OC1CCCCC1
InChIKey: YDQINHLNHRSBNQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 3.78, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3ccccc3c2)s1
InChIKey: QCNQQFPASXEEIG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1
InChIKey: NJQDOHQPUQJOGJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 3, PSA 117.26, QED 0.51
Compound (SMILES): CCC(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: WHYRMPKHBMWNJQ-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 272.35, ALogP 2.63, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CS(=O)(=O)NCCOc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1
InChIKey: BTYLDBWUCDIMCH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.51, ALogP 0.97, HBA 6, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): Cc1cc(-n2c(SCC(=O)NCc3cccs3)nc3nnc(C)c-3c2N)ccc1Cl
InChIKey: RDMNIPUPZDTUNZ-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 459, ALogP 4.09, HBA 8, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)NCCc2ccccc2)no1
InChIKey: PWMNRTLJYVFXIX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.32, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCC(C)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: PDYGKSNWAOFRLV-BUHFOSPRSA-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 276.38, ALogP 5.18, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1ccccn1)c1ccccc1
InChIKey: CLQIMBYFGRAYBR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.86, ALogP 6.23, HBA 3, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1
InChIKey: QPHAQOBPWSWNSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.79, ALogP 2.66, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: ANRQEJCUVUFCLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 4.01, HBA 6, HBD 1, PSA 73.34, QED 0.61
Compound (SMILES): CCN(C(=S)NC(=O)C1CC1)c1ccccc1
InChIKey: ARGJNWXUBJTAQO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.35, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1ccccc1Cn1nnnc1S
InChIKey: WNQZTOHANKBBNM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.27, ALogP 1.02, HBA 6, HBD 1, PSA 52.83, QED 0.79
Compound (SMILES): CCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIKey: PDPVGDTWQNZKME-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.63, ALogP 4.69, HBA 8, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC
InChIKey: BLFNRIXYRKQHJE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.45, ALogP 4.14, HBA 6, HBD 2, PSA 100.82, QED 0.48
Compound (SMILES): COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: JKMCRTSXMHDUDE-MOSHPQCFSA-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  11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 477.47, ALogP 4.03, HBA 7, HBD 2, PSA 129.03, QED 0.27
Compound (SMILES): CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: CXXOVAXSESJDED-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.35, ALogP 2.24, HBA 7, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CSc1nc(C)nc(C2CC2)c1C#N
InChIKey: USLOWSFAYMJGHD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.29, ALogP 2.26, HBA 4, HBD 0, PSA 49.57, QED 0.55
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc(Cl)c3)o2)N1O
InChIKey: SJAKAIYFDMPRAR-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 340.77, ALogP 4.56, HBA 4, HBD 2, PSA 65.71, QED 0.67
Compound (SMILES): CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C(\C(=O)O)c3ccccc3)CC2)cc1
InChIKey: LAEGGDYRSDRWDT-QOMWVZHYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.6, ALogP 4.88, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1
InChIKey: XPLUMFGWTQZSOS-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 441.51, ALogP 1.99, HBA 8, HBD 2, PSA 99.94, QED 0.56
Compound (SMILES): CC(C)C(c1nnnn1Cc1cccs1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UXUQAJGXWMXNNO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 0, PSA 80.29, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1
InChIKey: UIDPWOAPIWMICJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 478.58, ALogP 3.99, HBA 8, HBD 1, PSA 106.15, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VLYFVRCSFKTVID-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 417.87, ALogP 4.15, HBA 6, HBD 2, PSA 93.83, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(S)n1N
InChIKey: BQKALSJYBJGHAK-QMMMGPOBSA-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 301.42, ALogP 1.89, HBA 7, HBD 3, PSA 95.06, QED 0.58
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3CCCO3)ccc21
InChIKey: MAHQLVGTPLYAFT-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 260.25, ALogP 0.69, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CCc1cc(N2CCOCC2)cc2c1[nH]c1ccccc12
InChIKey: XSUMZPQHIMCCDN-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 3.72, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: QKFBRPWRLSROOK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.54, ALogP 4.16, HBA 6, HBD 2, PSA 97.39, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1
InChIKey: FDDVLQUUKHRRFV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.61, ALogP 4.67, HBA 8, HBD 0, PSA 89.19, QED 0.35
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2C#N)cc1
InChIKey: HJVAOXORVJCEJD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.42, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.63
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCCC1
InChIKey: NFMFEUVPYVMOEC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.73, ALogP 1.7, HBA 4, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): c1ccc(-c2nccc(-c3ccco3)n2)nc1
InChIKey: OSXUISVSGSRUHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.24, ALogP 2.8, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)COc2ncnc3cc([N+](=O)[O-])ccc23)cc1
InChIKey: RSRMIACXOYQERV-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.38, ALogP 2.28, HBA 7, HBD 1, PSA 116.48, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIKey: KJLKWTCJWULARB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.48, ALogP 2.97, HBA 6, HBD 1, PSA 91.84, QED 0.61
Compound (SMILES): COc1cc(O)nc(SCc2c(F)c(F)c(F)c(F)c2F)n1
InChIKey: AZSYFLAFIGEVKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.26, ALogP 3.18, HBA 5, HBD 1, PSA 55.24, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: IIRKAWHGDVQVGC-QHCPKHFHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 485.61, ALogP 3.03, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1
InChIKey: DXPDZTFFDLBXGZ-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522.61, ALogP 1.6, HBA 10, HBD 1, PSA 131.51, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1
InChIKey: XZVJFEDYRROADJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.53, ALogP 2.39, HBA 7, HBD 2, PSA 119.03, QED 0.72
Compound (SMILES): O=Cc1cccc(OC(=O)/C=C/c2ccco2)c1
InChIKey: YPZQOGXDABJTKM-VOTSOKGWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 242.23, ALogP 2.71, HBA 4, HBD 0, PSA 56.51, QED 0.36
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(c2ccccc2)CC1
InChIKey: LNRQVBSXDUFRDM-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 382.42, ALogP 2.51, HBA 6, HBD 1, PSA 87.95, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1
InChIKey: RNUNIMHFOIPUPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.59, ALogP 4.01, HBA 6, HBD 1, PSA 84.3, QED 0.42
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2nc1O
InChIKey: SEEZKTOCLICXGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.31, ALogP 0.85, HBA 5, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: RVNOLNRQEIEEAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 285.33, ALogP 1.1, HBA 5, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): CCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl
InChIKey: MMCBCZWZAGWYCP-UXBLZVDNSA-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 400.89, ALogP 2, HBA 8, HBD 1, PSA 98.98, QED 0.41
Compound (SMILES): O=C(OC1CCCCC1=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: MYXGWFGLQBIASF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.69, ALogP 2.92, HBA 5, HBD 0, PSA 86.51, QED 0.49
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cc(COc2cncc(Cl)c2)on1
InChIKey: CYXMPVDIPYXDPM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 3.72, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: FGWNHVLONQUFRS-CSNJMMPQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.39, ALogP 2.98, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1OC.Cl
InChIKey: WDQXABQTFGGCND-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.65, ALogP 4.26, HBA 10, HBD 0, PSA 81.43, QED 0.3
Compound (SMILES): CCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: YPJQGOILIAZVRV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.27, ALogP 3.27, HBA 7, HBD 1, PSA 103.32, QED 0.57
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3nc(C)cs3)coc2c1
InChIKey: XSMCRPNYYFYXOV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 3.69, HBA 4, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(CC)cc2)oc2ccc(O)c(CN(C)C)c12.Cl
InChIKey: INYUERXNIFJYBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.54, ALogP 5.23, HBA 6, HBD 1, PSA 62.91, QED 0.4
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1
InChIKey: ZDXWLLRRLHOOLI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.35, ALogP 2.21, HBA 5, HBD 0, PSA 76.82, QED 0.81
Compound (SMILES): CC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(N)=O
InChIKey: RPRGGUAHGMIVQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.25, ALogP 1.47, HBA 5, HBD 1, PSA 87.21, QED 0.87
Compound (SMILES): CCc1ccccc1N=C(S)N(Cc1ccc(F)cc1)CP(=O)(OC)OC
InChIKey: LGRREYDBSYFTEM-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.45, ALogP 5.25, HBA 4, HBD 1, PSA 51.13, QED 0.28
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NCc1ccccc1.O=C(O)C(=O)O
InChIKey: FTEJKIRJKXXRMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.28, ALogP 3.22, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: MFBJIOCCILCQCM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.37, ALogP 2.04, HBA 8, HBD 0, PSA 111.23, QED 0.61
Compound (SMILES): CCSc1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1
InChIKey: QGIZUSQYMYLDQH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.39, ALogP 3.25, HBA 6, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): COC(=O)C1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1
InChIKey: FNIPXNBTJZHYSX-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 345.38, ALogP -1.34, HBA 8, HBD 0, PSA 107.68, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1
InChIKey: FWFFYSOSURJONE-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.36, ALogP 2.14, HBA 7, HBD 2, PSA 118.71, QED 0.86
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2c3cccc4cccc(c34)C2NS(=O)(=O)c2ccccc2)CC1
InChIKey: WEEORUMVUCILNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.62, ALogP 4.37, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1cc2c(s1)CCCC2
InChIKey: GQYWYKDHLVSFBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.56, ALogP 5.02, HBA 6, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(c2cnccn2)CC1
InChIKey: AOFYSBBOUOOTDK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 288.4, ALogP 2.14, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): [O-]c1n[n+](-c2ccc(Cl)cc2Cl)cc2ccccc12
InChIKey: KQCKIHATEJZECF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 291.14, ALogP 2.89, HBA 2, HBD 0, PSA 39.83, QED 0.65