lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)cc2)CC1
InChIKey: MYAGBISXZVERBS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 4.01, HBA 5, HBD 1, PSA 59, QED 0.7
Compound (SMILES): COc1cccc(/C=C2\N=C(c3cncc(Br)c3)OC2=O)c1
InChIKey: GONONYLLCGBILB-NSIKDUERSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.18, ALogP 3.2, HBA 5, HBD 0, PSA 60.78, QED 0.62
Compound (SMILES): O=C(Nc1nccs1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIKey: HPELKXLXQUADAM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.43, ALogP 4.26, HBA 7, HBD 1, PSA 122.51, QED 0.29
Compound (SMILES): COc1ccc2oc(C(=O)c3ccccc3)c(N)c2c1
InChIKey: YRTNUSSKCYSRKK-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 267.28, ALogP 3.25, HBA 4, HBD 1, PSA 65.46, QED 0.74
Compound (SMILES): N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(F)c1
InChIKey: DHRHFDZEHNDWHW-KAMYIIQDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 5.51, HBA 4, HBD 1, PSA 65.61, QED 0.49
Compound (SMILES): Cc1ccccc1CSc1nc2n(n1)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: CBQDXHFRISTFID-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.55, ALogP 5.61, HBA 7, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): CSc1nc2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2s1
InChIKey: GWFSHVQIOJQYFO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.41, ALogP 2.36, HBA 7, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: GRGCXORMKXVICK-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 382.42, ALogP 4.56, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: UCNNLUFXUJQOTI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.17, ALogP 4.06, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): COc1ccc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1OC
InChIKey: LVBLOBNMICIHLX-TWGQIWQCSA-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 350.42, ALogP 3.82, HBA 3, HBD 2, PSA 63.35, QED 0.66
Compound (SMILES): Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
InChIKey: VHHFGVFUDZMDCD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.58, ALogP 4.49, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): COC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: NJWSROMXAUOCNK-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 316.34, ALogP 2.12, HBA 7, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): CC[n+]1c(/C=C(\C)SC)sc2ccccc21.COS(=O)(=O)[O-]
InChIKey: ZCSKTZQGRNBZTP-RRABGKBLSA-M
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 250.41, ALogP 3.93, HBA 2, HBD 0, PSA 3.88, QED 0.75
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)c3ncccc23)cc1
InChIKey: VZLUNLPYLKJNQR-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 263.3, ALogP 4.66, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccc(SC(F)F)cc1
InChIKey: JSHIGTIDHUCMNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.33, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: LGLRJCZKMYQNKY-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 291.35, ALogP 3.78, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1OCCCOc1ccc(C=O)cc1OC
InChIKey: PXWNXODGPYQZET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.36, ALogP 3.14, HBA 6, HBD 0, PSA 71.06, QED 0.4
Compound (SMILES): CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O
InChIKey: VUADKUWDBNWIQP-WDZFZDKYSA-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 396.45, ALogP 3.64, HBA 9, HBD 0, PSA 108.1, QED 0.24
Compound (SMILES): CC1CCCN(C(=O)CN2CCN(C(=O)c3ccco3)CC2)C1
InChIKey: RLFBSILUEMYLPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.41, ALogP 1.3, HBA 4, HBD 0, PSA 57, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)CCl)C3CCC1
InChIKey: GFAMGQKPRPMKPF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2054 nM (pChEMBL 5.690000057220459)
Descriptors: MW 302.81, ALogP 3.41, HBA 2, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): COc1cc(OC)cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)c1
InChIKey: NXQURLNDKRLTJL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.39, ALogP 2.71, HBA 7, HBD 2, PSA 119.07, QED 0.72
Compound (SMILES): CC1CCCCN1c1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)s1
InChIKey: YWDBPOCLUIMCRE-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 448.35, ALogP 4.59, HBA 7, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3ccc(C)cc3)c(=O)c2cc1OC
InChIKey: MXIRTUFAXFVITF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.42, ALogP 3.43, HBA 5, HBD 1, PSA 56.25, QED 0.74
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)C(C(C)=O)=C(C)N1
InChIKey: WNEBHVHSWFDSFM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.44, ALogP 3.41, HBA 6, HBD 1, PSA 79.19, QED 0.77
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: GPGQWVVPGUBEHR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.47, ALogP 4.11, HBA 9, HBD 0, PSA 108.44, QED 0.21
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCc5ccccc54)sc3nc12
InChIKey: SHEIJKBDSFBYIO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.45, ALogP 4.54, HBA 4, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): COc1ccc(CN(Cc2cc3cc(C)ccc3nc2O)C(=O)N(C)C)cc1
InChIKey: WZXJFTZNQLBLFU-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 379.46, ALogP 3.94, HBA 4, HBD 1, PSA 65.9, QED 0.73
Compound (SMILES): C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12
InChIKey: QEAGUQGAHXBMLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.47, ALogP 3.33, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CC(=O)O
InChIKey: JKXLUHFYNUHVHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.18, ALogP 3.02, HBA 3, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): Oc1nc2ccccc2n1CCCSc1cnc2ccccc2n1
InChIKey: NTCLOTIYKPORPK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 336.42, ALogP 3.87, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): Cl.O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: DEDMCTLTMRFQDN-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 331.37, ALogP -0.04, HBA 6, HBD 4, PSA 103.59, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1
InChIKey: FMQOPDYVNCVVTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.54, ALogP 5.32, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)n3ccnc3C)ccc2c1
InChIKey: LNEWJKIHBLFKEB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 2.98, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Cc1nn(-c2nc3ccccc3n2Cc2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: VGYHECUZUJAEFW-UHFFFAOYSA-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 384.48, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.51
Compound (SMILES): O=C1CN(CC(=O)N2CCOCC2)c2ccccc2O1
InChIKey: MSKDIFMXNBOFGA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.29, ALogP 0.27, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): Cc1ccc(N=C(S)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1
InChIKey: HEULRMMFXLYWJT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 360.46, ALogP 3.66, HBA 4, HBD 2, PSA 69.97, QED 0.49
Compound (SMILES): O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: CGQOKKARJMHAJG-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 338.36, ALogP 4.4, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): Cc1ccc(NN=C(N)S)cc1Cl
InChIKey: VLXGALAZKXDBPL-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 215.71, ALogP 2.22, HBA 2, HBD 3, PSA 50.41, QED 0.31
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(C)o1
InChIKey: WACSGEMXDSYVTL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 2.96, HBA 6, HBD 1, PSA 87, QED 0.77
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
InChIKey: ZSCFGJKUZUBHLP-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 358.39, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1cc(Br)c2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2
InChIKey: NSWYABDOFOPLSA-YFHOEESVSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.22, ALogP 4.04, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccs2)Sc2ccccc21
InChIKey: QXTHPKYWGFIJDZ-WQLSENKSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.34, ALogP 4.08, HBA 3, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CCOc1cc(C2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1O
InChIKey: ZRDXWHJGUPVIMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.86, ALogP 4.99, HBA 5, HBD 2, PSA 79.12, QED 0.77
Compound (SMILES): N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2
InChIKey: LKDPZIJXVRJBQC-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7016 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.21, ALogP 3.82, HBA 3, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
InChIKey: QMFWYWDZCAZGFT-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 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(C)o1)C2=O
InChIKey: SEBOABRDHUPRTF-JLHYYAGUSA-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 268.31, ALogP 3.81, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(-n3ncc(-c4cccs4)c3N)n2)cc1
InChIKey: CANUGVKYRMGANN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.46, ALogP 4.32, HBA 7, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: VYWSLLSIBNZWEN-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 411.48, ALogP 2.93, HBA 5, HBD 0, PSA 84.66, QED 0.62
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: OYJMVHLIKDXBGM-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 403.94, ALogP 3.47, HBA 5, HBD 1, PSA 46.5, QED 0.69
Compound (SMILES): COc1ccc2nc(C)cc(C(=O)O)c2c1
InChIKey: WCSVELHYERJCLA-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 217.22, ALogP 2.25, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CCCCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: HCJIEHCGUMIKFG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  69380 nM (pChEMBL 4.158999919891357)
Descriptors: MW 321.42, ALogP 4.95, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=c1oc2cc(Cl)ccc2n1CSc1nc2ccccc2s1
InChIKey: OICMGNHGKFDEQY-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 348.84, ALogP 4.61, HBA 6, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): N#CNc1nc(O)cc(O)n1
InChIKey: SPAJGBOXQITFMS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 152.11, ALogP -0.22, HBA 6, HBD 3, PSA 102.06, QED 0.38
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: SEUIHLKVUDWQMQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.31, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc2nc(CSc3nnc(-c4ccco4)o3)cc(=O)n2c1
InChIKey: CZMITBKAXGTIDV-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 340.36, ALogP 2.94, HBA 8, HBD 0, PSA 86.43, QED 0.53
Compound (SMILES): Brc1cccc(-c2cnc3n2CCCCC3)c1.Cl
InChIKey: XUMBYQDRNLVZGC-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 291.19, ALogP 4.04, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): COc1c(C(=O)Nc2nnc(C3CC3)s2)csc1Cl
InChIKey: PNDTYUXKRXUUIH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.81, ALogP 3.39, HBA 6, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): Cl.O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccco1
InChIKey: UWYOWFQSBORLOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.41, ALogP 4.18, HBA 6, HBD 2, PSA 84.98, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DLDCOWBALVZCAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.64, ALogP 5.06, HBA 6, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): CCn1cnc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(C)c2c1=O
InChIKey: OZWVGXILNZHMJF-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 357.39, ALogP 2.77, HBA 7, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ncc(C)s1
InChIKey: UKQQOLFFTSVSNG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 8163 nM (pChEMBL 5.090000152587891)
Descriptors: MW 294.4, ALogP 3.43, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1
InChIKey: CGHKSWQKKQSXJW-ZZXKWVIFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.26, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nc2ccccc2[nH]1
InChIKey: FDFYMGCKVCJFDD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.28, ALogP 3.32, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3cccnc3)C2)c1
InChIKey: OAYLZJHVKRLXBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.31, ALogP 2.22, HBA 5, HBD 1, PSA 72.81, QED 0.94
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccc(OC)c(OC)c1
InChIKey: CXDRIACSBNIRAN-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 411.57, ALogP 4.35, HBA 3, HBD 2, PSA 49.52, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(=O)c(C#N)coc2c1
InChIKey: LPEUXRYREGGGPX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 199.21, ALogP 2.28, HBA 3, HBD 0, PSA 54, QED 0.65
Compound (SMILES): CC(=O)NC(=S)NNC(=O)c1ccc(Br)cc1
InChIKey: DQPODUDKICMSIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.18, ALogP 1.1, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)NNc1c2ccccc2nc2ccccc12
InChIKey: KGMMODOCQMGGSJ-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 336.4, ALogP 2.16, HBA 5, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: POCKUPJBUMFSBA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.4, ALogP 4.36, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(NC(=O)N(CC)C2CCCCC2)c(C)nc1C
InChIKey: HHZTWPZPZLDNAK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.46, ALogP 4.06, HBA 4, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: LOQBXHZXDXBYSM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.47, ALogP 2.28, HBA 7, HBD 1, PSA 114.63, QED 0.65
Compound (SMILES): CCCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIKey: SYSPTJBHBGPKQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.36, ALogP 3.21, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: XCMCBLPMYHRNHQ-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 314.44, ALogP 4.68, HBA 5, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1
InChIKey: XCASBGIHYYIBJR-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 337.36, ALogP 2.41, HBA 7, HBD 1, PSA 95.98, QED 0.74
Compound (SMILES): CN(C(=O)COC(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O)C1CCCCC1
InChIKey: QJEKLQVOYMAMAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 525.97, ALogP 3.7, HBA 8, HBD 2, PSA 156.15, QED 0.23
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)cc3C3CC3)C2SC1
InChIKey: NGEHZQYUQUZTQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 526.55, ALogP 0.75, HBA 11, HBD 2, PSA 148.13, QED 0.35
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2cccc3ccccc23)c1C#N
InChIKey: SNODLIOFGYJKHO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.42, ALogP 3.85, HBA 5, HBD 2, PSA 86.01, QED 0.7
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1
InChIKey: FWFFOZIWXFRDIG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.55, ALogP 2.47, HBA 7, HBD 2, PSA 115.34, QED 0.43
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: NJAGZCIORLVKAH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.58, ALogP 2.29, HBA 7, HBD 1, PSA 66.51, QED 0.64
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1
InChIKey: JNEJLFYPZAXCIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.53, ALogP 3.07, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)NC1CCCCC1
InChIKey: PDLXJAPGIMRVPZ-HKWRFOASSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.46, ALogP 4.62, HBA 3, HBD 1, PSA 62.12, QED 0.6
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: XEFCZHDROJBCFM-CSKARUKUSA-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 419.44, ALogP 2.61, HBA 7, HBD 1, PSA 91.68, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccs2)cc1
InChIKey: WWVPZBWEXGAIPW-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 390.47, ALogP 4.32, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)NC1CC2CCC1C2
InChIKey: HAPOXFOZROTSSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.4, ALogP 1.98, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COC(=O)CC/C(=C1/C=C(c2ccccc2)NC1=O)c1ccccc1
InChIKey: VUCRHWXFLZOEEP-ISLYRVAYSA-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 333.39, ALogP 3.56, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)nnn1-c1ccccc1
InChIKey: XUFWFKMOUHIOQK-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 270.72, ALogP 3.17, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Cc1ccc2cccc(NC(=S)NC(=O)c3c(Br)cnn3C)c2n1
InChIKey: XRFOUHYPTSXERJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 404.29, ALogP 3.17, HBA 5, HBD 2, PSA 71.84, QED 0.64
Compound (SMILES): Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
InChIKey: RMGKMCRYPIGTNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 254.28, ALogP 3.64, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIKey: BQYCOLXZCIVHBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.58, ALogP 4.78, HBA 8, HBD 0, PSA 61.94, QED 0.29
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3CCCOC(C)C)c(=O)n2c1
InChIKey: MNSPARNEGJLODA-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 453.54, ALogP 2.16, HBA 8, HBD 2, PSA 110.71, QED 0.4
Compound (SMILES): Cc1ccc(SCC(=O)NC(=O)NCc2ccco2)c(C)c1
InChIKey: XGZYURFCKLDEHI-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 318.4, ALogP 3.01, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CCN1/C(=C\C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-NTUHNPAUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(OCc1cc2ccccc2nc1O)c1ccccn1
InChIKey: JZPHAMDULWXHSX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.28, ALogP 2.69, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): c1ccc(-c2nc(-c3ccco3)n3ccccc23)cc1
InChIKey: QGOWCYYXUZAVJE-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 260.3, ALogP 4.26, HBA 3, HBD 0, PSA 30.44, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c1
InChIKey: OJBZQFINAZGQAI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 4.23, HBA 4, HBD 1, PSA 64.36, QED 0.6