lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: VHMYIAKACMDGPH-GQCTYLIASA-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 332.33, ALogP 4.33, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(S)s1
InChIKey: KVHHIDWBDMEORU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 1.37, HBA 8, HBD 2, PSA 90.02, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)o1
InChIKey: ISGFWZFWXJRSSK-VOTSOKGWSA-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 289.29, ALogP 0.64, HBA 6, HBD 1, PSA 86.24, QED 0.84
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1
InChIKey: NVZRRLSPURDPFK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.63, ALogP 3.72, HBA 8, HBD 1, PSA 80.12, QED 0.5
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21
InChIKey: IONOPGBSFYELOB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.47, ALogP 2.07, HBA 7, HBD 1, PSA 107.61, QED 0.42
Compound (SMILES): N#Cc1cc(Sc2ccccn2)c(Sc2ccccn2)cc1C#N
InChIKey: UUGSCYUTQYOBLN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.44, ALogP 4.52, HBA 6, HBD 0, PSA 73.36, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\CCCC3=O)cc2)n1
InChIKey: VFWOMRXZZMWXKP-SDNWHVSQSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 372.45, ALogP 2.94, HBA 6, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: PDLJHTDPXHISGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.27, ALogP 2.12, HBA 6, HBD 1, PSA 94.94, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)ccc3O)[nH]n2)cc1
InChIKey: FAXASVFSGHQOHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.33, ALogP 3.77, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1C[S+]([O-])CC(=O)NCc1ccccc1Cl
InChIKey: PXSYIRBLPXVXBL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 437.35, ALogP 4.52, HBA 4, HBD 1, PSA 78.19, QED 0.55
Compound (SMILES): COc1cc(NC(C)=O)c2ncccc2c1[N+](=O)[O-]
InChIKey: LFMFPPMRNZXSJO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.24, ALogP 2.11, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1ccccc1
InChIKey: LNZVIVRBCLFATO-OUKQBFOZSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 406.47, ALogP 3, HBA 5, HBD 3, PSA 96.26, QED 0.35
Compound (SMILES): COCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12
InChIKey: NVDCGPPGTRBGFX-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 361.41, ALogP 2.53, HBA 6, HBD 2, PSA 95.06, QED 0.53
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: VADGAZPQDHWQEJ-GHRIWEEISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.46, ALogP 4.08, HBA 5, HBD 1, PSA 88.42, QED 0.45
Compound (SMILES): C=CCn1c(N)c(C(=O)NCc2ccco2)sc1=S
InChIKey: HCUWAEMBWDLZKW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.39, ALogP 2.57, HBA 6, HBD 2, PSA 73.19, QED 0.66
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCC(c4ccccc4)C3)cc2nc1C
InChIKey: VGTARPZBAFJEQZ-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 346.43, ALogP 4.27, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): CCN(CC)c1nc2cc(C)ccc2cc1/C=C(\C#N)C(N)=O
InChIKey: SYPLOYPHKMSNCI-XNTDXEJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.39, ALogP 2.78, HBA 4, HBD 1, PSA 83.01, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(/C=C/C(=O)N2CCOCC2)cc1
InChIKey: WPNLNHUQOBDQTB-BQYQJAHWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.38, ALogP 2.76, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)o1
InChIKey: ZHNFHUHIKJQUCH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8412 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.52, ALogP 2.8, HBA 8, HBD 1, PSA 123.86, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(C)s2)s1
InChIKey: ZIOICQBHIPCYRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.5, ALogP 2.1, HBA 9, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): O=C(NNc1nc2ccccc2s1)c1ccc(F)cc1
InChIKey: JAJVQVHCAJWYPQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2
InChIKey: BWGMEWKKWLXFIP-SREVYHEPSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.25, ALogP 3.44, HBA 8, HBD 1, PSA 91.16, QED 0.62
Compound (SMILES): CCCCn1c(SCC(=O)OCC)nnc1-c1ccoc1C
InChIKey: FKAGWPVGPKMWJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.42, ALogP 3.3, HBA 7, HBD 0, PSA 70.15, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIKey: JUYCUCIIDVKTRO-INIZCTEOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.57, ALogP 2.4, HBA 7, HBD 3, PSA 142.72, QED 0.5
Compound (SMILES): O=C(COc1cccc(NC(=O)c2cccs2)c1)c1ccc(F)cc1
InChIKey: VUEYKLVICVCHLX-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 355.39, ALogP 4.4, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: IWAOBMPPLHJLIZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.81, ALogP 2.81, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIKey: VHBRXKCJXOAWAN-LLVKDONJSA-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 367.43, ALogP 2.63, HBA 7, HBD 1, PSA 111.39, QED 0.86
Compound (SMILES): CSCCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: KIANRGSUBPOBEP-BUHFOSPRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.43, ALogP 4.3, HBA 5, HBD 1, PSA 41.82, QED 0.66
Compound (SMILES): CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: OQGKXYLPHLWRSS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.46, ALogP 2.79, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1.Cl
InChIKey: COEONYUVMMISRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.55, ALogP 4.91, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: PACSGUZEUIBJGV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 261.32, ALogP 2.72, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O
InChIKey: KYQFOMVDZXASCA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.37, ALogP 3.42, HBA 6, HBD 1, PSA 90.65, QED 0.67
Compound (SMILES): COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: CYZXCZJHZQDDGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.38, ALogP 1.4, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: NNBVVOWWVBBFPC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.9, ALogP 4.32, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): Cc1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1nc2ccccc2n1C
InChIKey: JKMVYIRIDKEFSM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.39, ALogP 4.47, HBA 7, HBD 0, PSA 87.47, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1Cl)ON=C1c2ccccc2-c2ccccc21
InChIKey: DGSQEQHGUOETTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.79, ALogP 5.32, HBA 3, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2ccccc2C(F)(F)F)cc(OC)c1OC
InChIKey: ISTCTANHUSUSCW-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 411.41, ALogP 4.27, HBA 7, HBD 1, PSA 58.4, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1
InChIKey: IAHWWXFUQYOXKT-ZSOIEALJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.42, ALogP 1.94, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2nc(O)c3ccccc3n2)C2CCCC2)c1
InChIKey: SUJQLRSDTLZSLQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.46, ALogP 4.62, HBA 4, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1
InChIKey: ZTOJYNVEOCAXLS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.45, ALogP 1.8, HBA 5, HBD 0, PSA 79.39, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)cc1
InChIKey: TZRUDDXHSVZKKB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 270.7, ALogP 3.28, HBA 5, HBD 0, PSA 65.26, QED 0.63
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1Cl
InChIKey: MHXWXEHTZKRXOU-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 349.18, ALogP 4.69, HBA 4, HBD 2, PSA 80.05, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(CC)c2C)c(C(=O)OCC)c1C
InChIKey: FPKOOTRNDWTUTF-MDZDMXLPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.5, ALogP 3.59, HBA 8, HBD 1, PSA 99.52, QED 0.52
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1
InChIKey: SXQULVZEPHERQM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 3.08, HBA 6, HBD 2, PSA 89.59, QED 0.55
Compound (SMILES): Cc1noc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)Nc1ccc(Cl)cc1
InChIKey: ZRHBDBDWYQHIMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.77, ALogP 5.97, HBA 3, HBD 2, PSA 67.16, QED 0.57
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)c1ccc2c(c1)OCO2
InChIKey: ZFCSMANDVZMEQW-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 316.27, ALogP 1.87, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIKey: LVRXUDSJCLTDGC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.41, ALogP 3.56, HBA 6, HBD 0, PSA 96.61, QED 0.46
Compound (SMILES): COC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O
InChIKey: OWOVLBLBBKMCRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.42, ALogP 1.86, HBA 9, HBD 1, PSA 120.49, QED 0.34
Compound (SMILES): Oc1ccc2ccccc2c1CNn1cnnc1
InChIKey: DLTYYNVEUOHNQQ-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 240.27, ALogP 1.88, HBA 5, HBD 2, PSA 62.97, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)c1
InChIKey: SJCXZLSZJHPQFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.48, ALogP 5.26, HBA 6, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc(CC(C)=O)ns2)cc1
InChIKey: YIHLTXYEKJGNAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.32, ALogP 2.42, HBA 6, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)c3ccno3)s2)cc1
InChIKey: GUNGLZWNHJWYEN-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 316.34, ALogP 2.48, HBA 7, HBD 0, PSA 81.35, QED 0.74
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: LAYLXGGTNSMQEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.31, ALogP 3.01, HBA 4, HBD 1, PSA 72.3, QED 0.88
Compound (SMILES): N#CC(Sc1ccccn1)c1ccc(Cl)cc1Cl
InChIKey: IMOARBXBRGEBHD-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 295.19, ALogP 4.75, HBA 3, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)c(C(=O)O)c(=O)c2c1
InChIKey: FQLCJTVZCZHMIT-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 280.28, ALogP 3.47, HBA 3, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(CC(=O)NN=C(S)Nc2ccc(Br)cc2)cc1
InChIKey: UQYNSLXPLVMBQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.35, ALogP 4.21, HBA 3, HBD 3, PSA 62.72, QED 0.28
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1c[nH]cc1-c1ccccc1
InChIKey: HUSOQKXTYXPAOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.36, ALogP 5.07, HBA 1, HBD 1, PSA 32.86, QED 0.53
Compound (SMILES): CC1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: UGGQDMUIFKSRCV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.42, ALogP 3.25, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1
InChIKey: VITWJAPOGUOEBK-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 465.99, ALogP 6.05, HBA 8, HBD 0, PSA 69.63, QED 0.27
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1C
InChIKey: XKJGSBYZMSIBNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1ccncc1
InChIKey: TZKSWEUGHXZJOL-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.47, ALogP 5.07, HBA 8, HBD 1, PSA 85.59, QED 0.24
Compound (SMILES): Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: QEWXZBHBTDAGQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.26, ALogP 3.25, HBA 5, HBD 1, PSA 65.19, QED 0.74
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n12
InChIKey: IATNOHDXNTYYTM-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 343.36, ALogP 2.09, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2ccc(C)cc2nc1Cl
InChIKey: PKDLTYMXGRAXEU-MDWZMJQESA-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 300.75, ALogP 3.67, HBA 4, HBD 0, PSA 62.98, QED 0.38
Compound (SMILES): CC(C)n1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CWDBLJPNJGBWBZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.34, ALogP -0.42, HBA 7, HBD 2, PSA 115.77, QED 0.74
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3=COCCO3)nc12
InChIKey: UIESNPQKVWNDLX-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13380 nM (pChEMBL 4.869999885559082)
Descriptors: MW 306.34, ALogP 2.44, HBA 6, HBD 1, PSA 69.68, QED 0.94
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIKey: UEQSRFKBWLOPFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.79, ALogP 1.25, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)NC1CCCC1
InChIKey: GDEWILLWBGMFKS-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 365.64, ALogP 3.79, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC(=O)c1cccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)c1
InChIKey: NVUNITSESMJPAG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.39, ALogP 3.37, HBA 3, HBD 0, PSA 54.45, QED 0.48
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O
InChIKey: PTABNQMGMFKWFU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.83, ALogP 3.18, HBA 4, HBD 1, PSA 71.41, QED 0.77
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)c1ccccn1)C1CCCCC1
InChIKey: DHIFCIKYDUTGMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.49, ALogP 4.07, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1
InChIKey: UFBWNOBZZJWKCU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.59, ALogP 2.39, HBA 8, HBD 1, PSA 88.39, QED 0.41
Compound (SMILES): COc1ccccc1N1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O
InChIKey: FSDVCBDDRPLDOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.41, ALogP 3.08, HBA 5, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: KKLZCNMVZQZMPF-UAKAABGRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.91, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: FBUAXCTURSXZIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.35, ALogP 3.01, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccccc3F)cs2)CC1
InChIKey: FSATXKWIXKHYQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.56, ALogP 3.45, HBA 7, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): CCCCOC(=O)CSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIKey: OTQKBKNWPVMJLG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.59, ALogP 4.55, HBA 8, HBD 1, PSA 101.31, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccc(C(=O)OC)cc2)cc1
InChIKey: LXSNVSUZSLWFCC-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.46, ALogP 3.95, HBA 8, HBD 1, PSA 119.17, QED 0.41
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: WKOWNEBAMSJGTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.46, ALogP 2.19, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: WLEROVKSQYBPGI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.48, ALogP 2.99, HBA 5, HBD 4, PSA 124.18, QED 0.48
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NC1CCCCC1
InChIKey: NMURNNBFJXKEDD-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 285.32, ALogP 4.1, HBA 4, HBD 1, PSA 61.85, QED 0.92
Compound (SMILES): COCCNC(=O)C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C
InChIKey: MZZDTQXXKZJNQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 2.33, HBA 5, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): COC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: HDHLVQGZKUNKEK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.49, ALogP 3.57, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccccc1
InChIKey: JZQOEGKHCXONAV-ZROIWOOFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.38, ALogP 3.02, HBA 4, HBD 1, PSA 60.38, QED 0.87
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1c1ccccc1
InChIKey: VMSBAFGJLFXYGF-QINSGFPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.4, ALogP 3.36, HBA 6, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): CCOC(=O)/C=C(/C)N1N=C(c2ccc(OC)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: CUVYXWLMHNJMKD-QINSGFPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.44, ALogP 4.22, HBA 7, HBD 0, PSA 94.27, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1
InChIKey: WILVTSRBYJQXPP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 > 49800 nM (pChEMBL 4.302999973297119)
Descriptors: MW 363.85, ALogP 3.61, HBA 5, HBD 1, PSA 77.94, QED 0.72
Compound (SMILES): Clc1ccc(CN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: PAPIOPHQCDRZNX-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 427, ALogP 5.4, HBA 6, HBD 0, PSA 32.26, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(C(=O)CCC(F)(F)F)C2)o1
InChIKey: GPPISBUBKRXKRB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.4, ALogP 3.57, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: QNDRVOUAQMGWNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.47, ALogP 2.36, HBA 7, HBD 0, PSA 65.06, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(C)nc4ccccc4c3o2)CC1
InChIKey: HALJFHTXBFOFAW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.43, ALogP 3.64, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): COc1ccccc1OCC(O)Cn1nc(C)cc1C
InChIKey: DAFVUWFWMRCOAC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.34, ALogP 1.95, HBA 5, HBD 1, PSA 56.51, QED 0.88