lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCO2
InChIKey: BAFKCSYRILLCPM-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 358.36, ALogP 3.4, HBA 6, HBD 1, PSA 78.27, QED 0.61
Compound (SMILES): Cl.Cn1cc(-c2ccc(C(=N)NO)cc2)[n+](C)c1.[Cl-]
InChIKey: UPUPCUBLNJMBJC-UHFFFAOYSA-M
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 231.28, ALogP 0.82, HBA 3, HBD 3, PSA 64.92, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DVLMVJILWFSRPS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.53, ALogP 5.55, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): Cc1ccc(N=C(S)NCCC(c2ccccc2)c2ccccc2)c(C)c1
InChIKey: WVFCDXUZPLZEQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.55, ALogP 6.03, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1C
InChIKey: QVVWRKPNVWEIEZ-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.58, ALogP 2.4, HBA 7, HBD 1, PSA 123.72, QED 0.36
Compound (SMILES): COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C\c3ccc(Br)cc3)CC2)cc(OC)c1OC
InChIKey: MAISCPBEPRDSHT-JXAWBTAJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 529.43, ALogP 4.88, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): O=Nc1ccc(NOC(=O)c2ccccc2)cc1
InChIKey: JDYAFHQNENWHAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.23, ALogP 3.27, HBA 5, HBD 1, PSA 67.76, QED 0.66
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1
InChIKey: LETQRGJZQHUQTM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.55, ALogP 5.68, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): CCOc1ccc(/C=C/C2=NNC(=O)CC2)cc1
InChIKey: GOELFBPBOGNXBV-ZZXKWVIFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.29, ALogP 2.36, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CN1CCN(NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: GLJYINKBCJAIRN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.82, ALogP 0.84, HBA 5, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1
InChIKey: MATSFAOHWYDUEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.67, ALogP 6.31, HBA 4, HBD 2, PSA 49.52, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: XOCSVAZNXJAYRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.88, ALogP 4.46, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)C(=O)NC1=S
InChIKey: XSOJBIBLQOOXEN-MHWRWJLKSA-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 366.45, ALogP 2.3, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1ccc(Cn2c(C3CC3)nc3ccc(NC(C)=O)cc3c2=O)cc1
InChIKey: ZXAIVMAXPBKZJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.42, ALogP 3.29, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): CC(=O)NNC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: TVBCJTCSVPPGAI-XFFZJAGNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.41, ALogP 1.06, HBA 5, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: SHOJTIXYLTWTNM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.52, ALogP 5.37, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2cc(C)ccc2C)c1
InChIKey: XGNFFMKBUKZLCC-DHZHZOJOSA-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 382.46, ALogP 3.43, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): COc1cc(-c2c(C#N)c(O)nc3c2c(C)nn3-c2ccccc2)ccc1O
InChIKey: YMXCONZIDIDWFJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.38, ALogP 3.69, HBA 7, HBD 2, PSA 104.19, QED 0.57
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccco1
InChIKey: STIDEPANONMLDZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.36, ALogP 4.05, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3C)c(=O)c2c1C
InChIKey: ZTRWCLRJZHJKAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.51, ALogP 4.38, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): CC1CCC(C(C)C)C(=O)/C1=C/c1ccc(N)cc1
InChIKey: GTUBLXPYISHKLW-MHWRWJLKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.38, ALogP 3.92, HBA 2, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1
InChIKey: MDLQWIDRYVHYBI-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 444.6, ALogP 5.63, HBA 3, HBD 2, PSA 53.18, QED 0.36
Compound (SMILES): C=CCC1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1
InChIKey: ASKWCVANZBJACO-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 443.41, ALogP 6.04, HBA 4, HBD 0, PSA 53.22, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(Br)cc1Cl
InChIKey: IYTZSNXATGNWQS-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 434.72, ALogP 4.92, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1
InChIKey: BZYAOIGZRYMXBJ-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 454.55, ALogP 3.99, HBA 8, HBD 1, PSA 97.56, QED 0.36
Compound (SMILES): Cc1ccc2nc(SCC(=O)NCc3cccs3)c(C#N)cc2c1
InChIKey: ZDEDIPHZBVIJOT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.47, ALogP 3.88, HBA 5, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12
InChIKey: NVLQUUVHMANLFE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.4, ALogP 2.97, HBA 6, HBD 1, PSA 90.54, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIKey: DTZCKVUONCWFFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.46, ALogP 3.12, HBA 7, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): Cc1cc(C)c(Cn2cnc3ccccc32)c(C)c1
InChIKey: KLWNFSRERRMVFY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.34, ALogP 4.01, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccnc1
InChIKey: LLYZIWIPNBLKIC-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 372.47, ALogP 3.66, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CCCC(=O)N(C)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: NCZBIISMTWUIKD-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 291.38, ALogP 2.98, HBA 5, HBD 0, PSA 55.32, QED 0.85
Compound (SMILES): Cc1noc2ncnc(Oc3ccc4ccccc4c3)c12
InChIKey: IYZGPQXNIZLGQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.28, ALogP 3.87, HBA 5, HBD 0, PSA 61.04, QED 0.56
Compound (SMILES): O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCc2ccccc2C1
InChIKey: JHUODAGHIWWATE-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 324.36, ALogP 2.9, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1OC
InChIKey: KXQSOTVCBNKJCX-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 345.4, ALogP 3.49, HBA 5, HBD 1, PSA 77.77, QED 0.78
Compound (SMILES): COc1ccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)cc1
InChIKey: XAVAUUVEWHVIQF-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.5, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(NOC(=O)c1ccccc1F)c1ccc(OC(F)F)cc1
InChIKey: ZOEVSWXBFGORIA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.24, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIKey: NMPCIEWZXDGSOT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.48, ALogP 3.19, HBA 6, HBD 1, PSA 118.85, QED 0.52
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccn(Cc2ccccc2)c1)c1ccc(Cl)cc1
InChIKey: VHOQRDOZGRCZBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.96, ALogP 4.8, HBA 5, HBD 0, PSA 82.83, QED 0.33
Compound (SMILES): CC(C)N(C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1)C(C)C
InChIKey: PKKSQJWEZOZUAW-AQTBWJFISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.42, ALogP 4.14, HBA 4, HBD 0, PSA 49.05, QED 0.79
Compound (SMILES): c1ccc(Cc2nc(-c3ccccn3)no2)cc1
InChIKey: PWTJEKDYKXTIIR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 237.26, ALogP 2.72, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C(=O)N=C2S1
InChIKey: SABLVGCJQFCQSE-SCORJZKRSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4264 nM (pChEMBL 5.369999885559082)
Descriptors: MW 544.61, ALogP 3.17, HBA 10, HBD 1, PSA 139.94, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccc(Cl)cn3)n2)c1
InChIKey: OOCHFNLDDBDATH-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 344.83, ALogP 4.56, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): CC(C)OC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1
InChIKey: GMJXFHQPSDPSAW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.46, ALogP 3.55, HBA 7, HBD 0, PSA 70.15, QED 0.45
Compound (SMILES): O=C1c2ccccc2N2C(=O)c3ccccc3C2N1Cc1ccco1
InChIKey: WFTBGSSAHGXLJD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.34, ALogP 3.59, HBA 3, HBD 0, PSA 53.76, QED 0.72
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1
InChIKey: NUZVYVDNPAZYFT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.66, ALogP 3.11, HBA 11, HBD 1, PSA 110.89, QED 0.27
Compound (SMILES): CC(C)N=C(S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12
InChIKey: QDRMADZJYIYBQQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 19236 nM (pChEMBL 4.71999979019165)
Descriptors: MW 304.42, ALogP 4.77, HBA 3, HBD 3, PSA 73.1, QED 0.32
Compound (SMILES): Clc1ccc(-n2nnnc2CN2CCCCC2)cc1Cl
InChIKey: MSZHJMWLOVWRKS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.2, ALogP 2.96, HBA 5, HBD 0, PSA 46.84, QED 0.87
Compound (SMILES): Cc1cc2c(cc1C)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2
InChIKey: BBIMJGFILWYKIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.66, ALogP 5.33, HBA 8, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): O=C1C(C2NCCc3ccccc32)=C(O)CC(c2c(F)cccc2Cl)C1n1cncn1
InChIKey: WXBBPTBNJLNSFC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.89, ALogP 4.07, HBA 6, HBD 2, PSA 80.04, QED 0.64
Compound (SMILES): CCOc1ccc(OCCCCOc2ccccc2C(C)=O)cc1
InChIKey: YJOOGRAZZNYRJP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.41, ALogP 4.53, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): CCSc1nc(O)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: IIKKMZYVPBZJGE-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.44, ALogP 3.75, HBA 6, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCCC1
InChIKey: JMNQKJJPIAHUFS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.2, ALogP 4.27, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): Clc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: JNMIKXBDUVAHDC-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 364.79, ALogP 4.52, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C=O)CCCN=C(N)N
InChIKey: SDNYTAYICBFYFH-MAHYXTOZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  5866.09 nM (pChEMBL 5.23199987411499)
Descriptors: MW 604.71, ALogP -1.72, HBA 7, HBD 9, PSA 282.5, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: BUESECBBBYRGKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.38, ALogP 3.35, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CSc1nc2ncc3c(n2n1)CC1c2ccccc2CCN1C3=O
InChIKey: QKKZPMPTHPMAAD-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 337.41, ALogP 2.14, HBA 6, HBD 0, PSA 63.39, QED 0.64
Compound (SMILES): Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIKey: JCBBOXRTFPEZBJ-NTEUORMPSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.88, ALogP 4.3, HBA 4, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)C1=COCCO1
InChIKey: DEHVEZCHXBTBHH-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 289.29, ALogP 1.01, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Clc1ccc(CSc2ncnn2Cc2ccc(Cl)cc2)cc1
InChIKey: RKYPDYAHFAPGSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.27, ALogP 4.93, HBA 4, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1
InChIKey: NYYDIRAMLLWGJX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.58, ALogP 5.26, HBA 7, HBD 2, PSA 127.08, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIKey: GUKKPAWUWKEBQA-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 408.84, ALogP 3.27, HBA 6, HBD 2, PSA 106.72, QED 0.68
Compound (SMILES): CCCN=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XSWSQUOKLFIBEL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.54, ALogP 4.09, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: RZYAHAYOKYSFPP-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 314.41, ALogP 3.6, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1
InChIKey: UPISRVMUGKJCIY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.61, ALogP 1.59, HBA 11, HBD 0, PSA 81.19, QED 0.41
Compound (SMILES): O=C(Cn1c(S)nc(-c2ccccc2)c1-c1ccccc1)c1ccc(F)cc1
InChIKey: GPDFMBUARLCYEQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.47, ALogP 5.53, HBA 4, HBD 1, PSA 34.89, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.Cl
InChIKey: DJXFAHYVAIIBJT-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 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1
InChIKey: XZHWENZYYHAXPJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.49, ALogP 2.48, HBA 10, HBD 1, PSA 104.05, QED 0.6
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1Cl
InChIKey: BRISCFLSNXTYAQ-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 383.84, ALogP 3.73, HBA 5, HBD 1, PSA 67.59, QED 0.74
Compound (SMILES): Cc1ccccc1N1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIKey: SBGZZWLMTXYIMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.46, ALogP 3.68, HBA 4, HBD 0, PSA 35.2, QED 0.73
Compound (SMILES): CCOc1ccc(N2Nc3[nH]nc(N)c3N2)cc1
InChIKey: FUDDSTYMFRJTBK-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 246.27, ALogP 1.56, HBA 6, HBD 4, PSA 91.23, QED 0.66
Compound (SMILES): CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIKey: FFJWSMNUSHDPEA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.28, ALogP 3.74, HBA 4, HBD 1, PSA 48.71, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: ZXANVCKKVNHTBD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.61, ALogP 2.52, HBA 6, HBD 1, PSA 113.09, QED 0.56
Compound (SMILES): COc1ccccc1[S+]([O-])Cc1ccc(C(=O)NCc2ccccc2Cl)o1
InChIKey: BJZHTCXXJVVXAR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.89, ALogP 4.18, HBA 4, HBD 1, PSA 74.53, QED 0.6
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3ccccn3)n2N)c1
InChIKey: ZPGHVYWBJVZBQD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 2.96, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZCLRURYPTHHLMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.86, ALogP 5.42, HBA 6, HBD 0, PSA 77.99, QED 0.4
Compound (SMILES): CC(C)(C)Nc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1
InChIKey: GZKUECONSXRYTI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.48, ALogP 2.26, HBA 10, HBD 1, PSA 107.29, QED 0.66
Compound (SMILES): O=C1NC(=O)C(=CNc2ccccc2Oc2ccccc2)C(=O)N1
InChIKey: IRUATXBTKACJDU-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 323.31, ALogP 2.14, HBA 5, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): O=C(CCC1CCCC1)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIKey: VGONPXJOEUJGEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.42, ALogP 3.84, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)N(C)C
InChIKey: DHHSTKVDKKUOTI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 386.43, ALogP 2.6, HBA 5, HBD 1, PSA 96.69, QED 0.7
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: XDOKLSJPKKDTBH-DHDCSXOGSA-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 344.46, ALogP 3.63, HBA 5, HBD 1, PSA 45.47, QED 0.67
Compound (SMILES): Cc1cccc2cc(COC(=O)COc3ccccc3)c(O)nc12
InChIKey: AARVRAZYIRDYCJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.35, ALogP 3.37, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): Cc1cc(O)ccc1N/C=C(\C#N)c1nc2ccccc2o1
InChIKey: WHSLKNWOKZYCRQ-ZRDIBKRKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.31, ALogP 3.82, HBA 5, HBD 2, PSA 82.08, QED 0.57
Compound (SMILES): C=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIKey: LNRWWJJXODNBCX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 3.39, HBA 5, HBD 1, PSA 75.01, QED 0.65
Compound (SMILES): C=C1CCC2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIKey: FCWYNTDTQPCVPG-SWWLDPDISA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6723 nM (pChEMBL 5.170000076293945)
Descriptors: MW 382.5, ALogP 4.94, HBA 4, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): Cc1ccc(C(NC(=O)NCCCN2CCOCC2)=C(Cl)Cl)cc1F
InChIKey: KPVXEHCPBNMKGD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.29, ALogP 3.26, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(O)cc2)cc1
InChIKey: WNNQYTSPYIJPQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.44, ALogP 2.49, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21
InChIKey: ZFIIGOGSHDZHRA-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 451.51, ALogP 3.79, HBA 8, HBD 2, PSA 107.37, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)cc1
InChIKey: KADCHEXAMYRLMS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 426.5, ALogP 2.27, HBA 7, HBD 2, PSA 102.32, QED 0.42
Compound (SMILES): Cc1cc(C#N)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: MIDJWGCVGGNUCR-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 349.36, ALogP 3.82, HBA 4, HBD 0, PSA 41.19, QED 0.83
Compound (SMILES): NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: KJFWHQLSTQCOPR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.25, ALogP 1.47, HBA 6, HBD 1, PSA 120.71, QED 0.3