lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl
InChIKey: LTYDTUSBEKFFJD-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.11, ALogP 4.13, HBA 4, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): COCCn1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O
InChIKey: NVGNHZBTOISYOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.42, ALogP 2.71, HBA 8, HBD 0, PSA 83.56, QED 0.36
Compound (SMILES): O=S(=O)(NCCC(c1ccc(F)cc1)c1ccco1)c1ccccc1
InChIKey: SAMQDOBRDGVNQR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.42, ALogP 3.92, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): Cc1c(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: WMKSYHGEKCOPOO-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.43, ALogP 2.44, HBA 8, HBD 1, PSA 110.02, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: FAERUUZJIOUZJM-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 450.55, ALogP 3.71, HBA 7, HBD 2, PSA 107.08, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C
InChIKey: LTTJVSIBFUEAIY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.49, ALogP 3.65, HBA 8, HBD 2, PSA 110.11, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C(c1ccccc1)N1CCOCC1
InChIKey: FHUVGNKIGBLKCO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.91, ALogP 3, HBA 8, HBD 1, PSA 94.4, QED 0.6
Compound (SMILES): CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)C1
InChIKey: ACFIZICDXVPATH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.63, ALogP 2.9, HBA 6, HBD 1, PSA 93.41, QED 0.59
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccco3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YBEBDGRBOTXCAF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.4, ALogP 2.61, HBA 5, HBD 0, PSA 38.08, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1
InChIKey: WFKRHGQRBKQHPT-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 446.57, ALogP 3.35, HBA 6, HBD 0, PSA 80.06, QED 0.68
Compound (SMILES): CNCCc1c(C)n[nH]c1C.Cl
InChIKey: KJUJVTBMGDNUCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 153.23, ALogP 0.79, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1
InChIKey: DIJINQOLOLKGCJ-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 438.51, ALogP 2.45, HBA 6, HBD 2, PSA 123.39, QED 0.56
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2C)oc1NCc1ccccc1
InChIKey: AHRLPBBRKHDSLN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.46, ALogP 5.53, HBA 5, HBD 1, PSA 64.36, QED 0.37
Compound (SMILES): CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
InChIKey: PUUBJBUYUXGOBF-RPKGUNMRSA-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 377.47, ALogP 4.04, HBA 5, HBD 1, PSA 73.81, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3cccc(F)c3)c2N)cc1OC
InChIKey: DEDYSOHMSGLOIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.45, ALogP 1.63, HBA 8, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCCC3)cc2)cc1
InChIKey: OXQFGTKLDZEQNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.52, ALogP 4.2, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: WHJSBLHNPPKVKH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.5, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): COc1cc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc(OC)c1OC
InChIKey: JMIFUIAMQNIZSP-CLFYSBASSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.47, ALogP 3.84, HBA 5, HBD 1, PSA 61.72, QED 0.62
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3cc(Br)ccc3s2)n1
InChIKey: ACZKNIMYPNWZEC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.33, ALogP 5.38, HBA 6, HBD 1, PSA 78.67, QED 0.5
Compound (SMILES): Cc1ccc(N)cc1CN1CCCC1=O
InChIKey: UGMFPJNRJGALCL-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 204.27, ALogP 1.7, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: AQNCUUIANDEMCX-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 293.75, ALogP 3.06, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: HWHGAONAPKWJIY-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 456.53, ALogP 4.42, HBA 6, HBD 1, PSA 93.95, QED 0.42
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1
InChIKey: KWTURHPAJUOICG-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 443.57, ALogP 5.86, HBA 5, HBD 1, PSA 64.11, QED 0.29
Compound (SMILES): CCN(Cc1cc2ccc(C)cc2nc1O)C(=O)c1ccncc1
InChIKey: RZEYQOJPWQUGCR-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 321.38, ALogP 3.31, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NDWHGHUASWOFEF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 4.52, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C=CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: CLPMFHZLXQAWQS-GXDHUFHOSA-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 383.45, ALogP 4.53, HBA 6, HBD 1, PSA 79.2, QED 0.52
Compound (SMILES): COc1cccc(-c2noc(-c3ccoc3C)n2)c1
InChIKey: OVXGXMHTKMUMLQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21
InChIKey: YUHFBXLXZJQMEP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 22233 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.76, ALogP 3.5, HBA 6, HBD 2, PSA 92.93, QED 0.71
Compound (SMILES): CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1
InChIKey: ZPJFTBGOKRXOEF-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.56, ALogP 1.58, HBA 9, HBD 0, PSA 77.53, QED 0.59
Compound (SMILES): CCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIKey: OKVZXKLDJPKQKI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.25, ALogP 2.85, HBA 6, HBD 1, PSA 92.32, QED 0.57
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NCc1ccco1
InChIKey: HURCRUIEEBMMSU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc1O
InChIKey: ODYQRGPUVPUJSJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.35, ALogP -1.16, HBA 11, HBD 2, PSA 145.99, QED 0.52
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: WHXKTJSEENURQH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(F)cc1)CS2
InChIKey: MSCGYDHICVRUAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.37, ALogP 3.22, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: ZUOSMWCTCNIHJA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.57, ALogP 1.89, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1
InChIKey: NBBLYDLYKQYOPP-SDNWHVSQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.32, ALogP 5.67, HBA 5, HBD 1, PSA 78.77, QED 0.25
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cccnc1
InChIKey: FHXODAOGBYFUKI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.33, ALogP 2.17, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)[nH]1
InChIKey: LBGROOQYAQOVFL-MDWZMJQESA-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 283.31, ALogP 3.32, HBA 2, HBD 2, PSA 68.68, QED 0.67
Compound (SMILES): O=C1CN(C(=O)COC(=O)/C=C/c2ccco2)c2ccccc2N1
InChIKey: ZXVAOXMLWAPLPL-BQYQJAHWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.31, ALogP 1.82, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)c2ccccn2)c2ccccc2)cc1
InChIKey: GDUJLSYBLKZWDW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.49, ALogP 4.39, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIKey: XAEYHBBAFPWROD-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 418.54, ALogP 1.29, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): O=C(c1cc2ncc(CCCl)cn2n1)N1CCCCCC1
InChIKey: CVNXOFJPQYVSTQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.8, ALogP 2.53, HBA 4, HBD 0, PSA 50.5, QED 0.82
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1
InChIKey: VYEACINTRHVBDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.47, ALogP 2.48, HBA 5, HBD 1, PSA 67.33, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: JLXVMDWULWXBFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.4, ALogP 3.89, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1
InChIKey: SEKVKQCZTWXZKR-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 313.43, ALogP 3.26, HBA 4, HBD 2, PSA 56.13, QED 0.78
Compound (SMILES): CCN(CC)CCNC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1.O=C(O)C(=O)O
InChIKey: MLWRTNFDBAYZBZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.49, ALogP 3.5, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-].[Na+]
InChIKey: HJHVQCXHVMGZNC-LODMFZFMSA-M
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 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIKey: UJCPIAKYLHLASK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.5, ALogP 4.14, HBA 5, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): CC(NCC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: REUONPQAGZFGGB-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.38, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: UQSWCZZASGSYDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.92, ALogP 6.66, HBA 3, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): Cl.c1cncc(CNC2CCCC2)c1
InChIKey: KZPDASKQBCCJRB-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 176.26, ALogP 2.11, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCCCN=C(NNc1ccc(Br)cc1)C(=O)OCC
InChIKey: MZEQAQQHAWMBHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.24, ALogP 3.13, HBA 4, HBD 2, PSA 62.72, QED 0.27
Compound (SMILES): O=C1N=C(NNC(=O)c2cccc3ccccc23)S/C1=C\c1ccccc1OCc1ccccc1
InChIKey: IUDNZJUSQNSRSC-UQQQWYQISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.56, ALogP 5.32, HBA 5, HBD 2, PSA 79.79, QED 0.3
Compound (SMILES): NC(=O)c1ccc([N+](=O)[O-])cc1SCc1ccccc1
InChIKey: KSTMVDNMAZOCMV-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 288.33, ALogP 2.99, HBA 4, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc3ccccc23)cc1
InChIKey: YIKMCDQIKCJHLJ-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 355.42, ALogP 3.16, HBA 3, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: RJERRVYUGZRAHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.79, ALogP 3.3, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(NC2CCCCCCC2)CC1
InChIKey: XVYMQCWXUDXAHK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.43, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl
InChIKey: DLNFRXBGRFOBNJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.16, ALogP 3.71, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1
InChIKey: JBXDINDWSZYNQE-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 285.3, ALogP 0.56, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2)nc1C
InChIKey: RYBDMEPCUYFZAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.84, ALogP 4.11, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: VYKUKCYBGILKIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.48, ALogP 3.19, HBA 8, HBD 1, PSA 108.11, QED 0.47
Compound (SMILES): CSc1ccccc1NC(=O)CSCc1ccc(Br)cc1
InChIKey: XNAGJUAGKDDNFK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 382.35, ALogP 5.04, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: MXMYVPDXUFOFOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.55, ALogP 3.4, HBA 6, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc2c(c1)OCO2
InChIKey: JZHUXIFCJVAGIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.4, ALogP 1.2, HBA 6, HBD 2, PSA 91.34, QED 0.82
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)ccc1OCCN1CCOCC1
InChIKey: URJOWPJJTXGNOE-NBVRZTHBSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 425.46, ALogP 3.09, HBA 6, HBD 1, PSA 83.82, QED 0.52
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIKey: LNHIHSORYNAWNR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.28, ALogP 3.53, HBA 5, HBD 2, PSA 96.27, QED 0.71
Compound (SMILES): COc1cccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: VBKALRSQGHPQIQ-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 472.51, ALogP 3.02, HBA 9, HBD 0, PSA 106.63, QED 0.31
Compound (SMILES): CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCIHVHNKAPAHQG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.77, ALogP 1.05, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCCCCC1
InChIKey: INIOGEOVEMHGIL-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 370.54, ALogP 2.91, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): COc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: BIOOVDSCJNADMI-AUWJEWJLSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.42, ALogP 4.51, HBA 8, HBD 1, PSA 118.51, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)c(S)n2)cc1
InChIKey: KDGVBQGKNYKBRI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 331.78, ALogP 4.39, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): Cc1ccc(N2C(=O)C[S+]([O-])C(c3ccccc3)C2=O)cc1C
InChIKey: WXSDOTFPNJNEDU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.41, ALogP 2.67, HBA 3, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): O=C(COc1ccccc1Cl)NC(=O)NC1CCCC1
InChIKey: BRQFYWKZLXHDFO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.75, ALogP 2.49, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): Br.O=C(c1ccc(Br)cc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: YDSQSCWUDJBVBA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.34, ALogP 4.64, HBA 5, HBD 0, PSA 42.43, QED 0.57
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)c1
InChIKey: CHQRVYQZUFNEAB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 532.62, ALogP 5.36, HBA 6, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc4c(Oc5ccccc5[N+](=O)[O-])ccc(c34)C2=O)c(C)c1
InChIKey: REPFASMMZKKVFC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.44, ALogP 5.96, HBA 5, HBD 0, PSA 89.75, QED 0.22
Compound (SMILES): Clc1ccc(-n2nnnc2-c2cnc(-c3ccccn3)nc2-c2cccs2)cc1
InChIKey: JGJORFRWUOJXAS-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 417.89, ALogP 4.56, HBA 8, HBD 0, PSA 82.27, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1
InChIKey: SYVSBLUQSDSWKQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.42, ALogP 3.79, HBA 6, HBD 1, PSA 94.32, QED 0.63
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: KYEAAILAIPUQBY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5231 nM (pChEMBL 5.28000020980835)
Descriptors: MW 464.57, ALogP 2.82, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC
InChIKey: RBLLPUPEVGDVEE-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 491.61, ALogP 2.96, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)CC(n3c(CCCCO)nc4ccccc43)C2=O)cc1
InChIKey: AFJCCTXJVFVHQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.44, ALogP 2.86, HBA 6, HBD 1, PSA 84.66, QED 0.49
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2[nH]1
InChIKey: ADMPUFZQCOSOLT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.34, ALogP 3.14, HBA 3, HBD 2, PSA 63.35, QED 0.78
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1c2c(nc3ccccc13)CCCC2
InChIKey: UEKIAYLDIQBRNP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.45, ALogP 3.86, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1
InChIKey: DIONZVGMFIWOIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.25, ALogP 1.66, HBA 3, HBD 2, PSA 71.34, QED 0.79
Compound (SMILES): N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2
InChIKey: RMQNQDLBZOPXTA-LCYFTJDESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 2.98, HBA 6, HBD 0, PSA 97.64, QED 0.49
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIKey: SAJUMWGDQUCTNA-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 491.52, ALogP 3.74, HBA 6, HBD 2, PSA 107.82, QED 0.37
Compound (SMILES): Cc1cc2ccccc2nc1SCC(=O)NC1CCCC1
InChIKey: KSNHAYPXAFVAKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.43, ALogP 3.69, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cl.Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2sccc21
InChIKey: ODQZKHNMTQZOFX-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 383.47, ALogP 2.93, HBA 6, HBD 0, PSA 46.94, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1ccc(CSCc2cccc(F)c2)o1
InChIKey: WPFGPJWFQGDTLO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.37, ALogP 3.74, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc(Br)c(C)n1
InChIKey: DRVCRFHSCXMFFQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.62, ALogP 4.07, HBA 3, HBD 1, PSA 51.22, QED 0.9