lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C(=O)Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: XIHFCVOUUZHIMP-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 277.31, ALogP 2.57, HBA 6, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCN(c4ccc(OC)cc4)CC3)c2oc1=O
InChIKey: DHKDBAMRIWJWBX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 1, PSA 66.15, QED 0.65
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1nnc2ccccc21
InChIKey: OXKOYCCOKLIASY-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 479.52, ALogP 5.4, HBA 6, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C(N2CCOCC2)N1c1cccc(Cl)c1
InChIKey: RIDGOFWDAHRVCW-AQTBWJFISA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.84, ALogP 3.42, HBA 4, HBD 0, PSA 45.14, QED 0.76
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C
InChIKey: YZQBMFSGFFOZLQ-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 335.43, ALogP 4.85, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1
InChIKey: RZLIEQIFJGXIGI-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.83, ALogP 4.71, HBA 6, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: LJUKYXGVHFVNGC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.25, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: BYJKSFBUNCJUOY-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 253.31, ALogP 3.32, HBA 4, HBD 1, PSA 57.94, QED 0.91
Compound (SMILES): CC(=O)O[C@@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3CC[C@]21C
InChIKey: PSGAAPLEWMOORI-NWHMGGBLSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): COc1cccc(/C=C(\C#N)c2ccc(C(C)=O)s2)c1
InChIKey: FNINFSCCAFFLKK-MDWZMJQESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.35, ALogP 4.02, HBA 4, HBD 0, PSA 50.09, QED 0.63
Compound (SMILES): CCc1ccc(-c2nn(-c3ccccc3)cc2CSC(=N)N)cc1.Cl
InChIKey: YUOFHAPSDTZJGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.46, ALogP 4.23, HBA 4, HBD 2, PSA 67.69, QED 0.54
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1Cl
InChIKey: BZFHCCUOODLDPH-UHFFFAOYSA-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 339.84, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3n2)cc1
InChIKey: GDWYKYYJFQOMCO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.46, ALogP 3.53, HBA 7, HBD 0, PSA 93.18, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1OC
InChIKey: GDCXIJQNNPOANR-QGUTYXHZSA-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 471.57, ALogP 6.57, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PTIAZSFGTYZTCC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.3, ALogP 3.16, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1
InChIKey: HWWASTCPVFESFO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.49, ALogP 2.8, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.26, ALogP 2.81, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): Cn1ncc2c(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)nc21
InChIKey: PWZSMHFUFVPPLU-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 474.16, ALogP 5.38, HBA 6, HBD 2, PSA 67.66, QED 0.42
Compound (SMILES): Fc1ccccc1CSc1nc2ccc[nH]c-2n1
InChIKey: ORJUZLVUOWEXML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.31, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): C/C=C/OC(=O)NC(c1ccccc1)[C@@]1(C(=O)OCC)CCCC1=O
InChIKey: QEOJERXZCJLJIF-WIGNTFIHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.4, ALogP 3.29, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): Cl.O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCCN1CCOCC1
InChIKey: LUWMUQUHOKZFLN-HRNDJLQDSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 408.53, ALogP 3.06, HBA 6, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CC.O=C(O)C(=O)O
InChIKey: LXOKGCAUYFADJG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.47, ALogP 4.03, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CSc1sc(C(=O)NC(=O)NCc2ccncc2)c(C)c1-c1ccon1
InChIKey: PHLDZLLOJSUGDZ-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 388.47, ALogP 3.47, HBA 7, HBD 2, PSA 97.12, QED 0.65
Compound (SMILES): COc1cc2c(cc1/C=C/C(=O)O)OC(C)C2
InChIKey: PHKOSLCCKOCYJP-ONEGZZNKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.25, ALogP 2.12, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
InChIKey: VYKVZHXHVUVABA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.17, ALogP 0.72, HBA 8, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: TXMIDZVCRJIOFD-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 429.48, ALogP 3.63, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: HGILOFNKMNTKEU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 4.39, HBA 5, HBD 0, PSA 56.47, QED 0.42
Compound (SMILES): Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12
InChIKey: GPZLWDXHZOEMIF-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 494.98, ALogP 4.21, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1
InChIKey: NPRCWFGQYHVWIU-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 408.55, ALogP 4.27, HBA 6, HBD 1, PSA 51.85, QED 0.47
Compound (SMILES): CC1=CCC(C(=O)O)C(C(=O)NC2CCCCC2)C1
InChIKey: VQURAOWMDIMNCC-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 265.35, ALogP 2.49, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: GMBKQEKOVWKZMS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.5, ALogP 5.47, HBA 7, HBD 0, PSA 57.76, QED 0.34
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CRCSLLUFICMUTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.39, ALogP 3.68, HBA 6, HBD 2, PSA 70.42, QED 0.57
Compound (SMILES): C=C1C(=O)OC2C1CC/C(C)=C/CCC1(C)OC21
InChIKey: KTEXNACQROZXEV-WEVVVXLNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1
InChIKey: ZIKBBCZGTZVYOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.52, ALogP 2.31, HBA 8, HBD 1, PSA 92.69, QED 0.59
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(-n2nc3ccccc3n2)c1
InChIKey: DJEMKOWKVKKOHJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.49, ALogP 3.2, HBA 7, HBD 0, PSA 94.39, QED 0.35
Compound (SMILES): Cc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)o1
InChIKey: GDUFNFVJXGKNQI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.42, ALogP 4.06, HBA 6, HBD 0, PSA 52.96, QED 0.55
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: OLIWNRXGLPCXCF-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.61, ALogP 3.83, HBA 5, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1
InChIKey: PFRXJEDCOMKDBZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccccc3)c(=O)c2S1
InChIKey: WGYABKZBKZPIDM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.57, ALogP 3.79, HBA 8, HBD 1, PSA 82.45, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: IVYDOFMDLBQHQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.39, ALogP 3.18, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): O=C(Nc1cccs1)Nc1ccccc1Cl
InChIKey: LZVGEBADCUSIGP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.73, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1ccc2cc3c(N)c(C(=O)N4CC(=O)Nc5ccccc54)sc3nc2c1
InChIKey: QDPRDTJEVWIFFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.45, ALogP 3.94, HBA 5, HBD 2, PSA 88.32, QED 0.52
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4C)nnc3c3ccccc23)cc1
InChIKey: JWROPMKSEKMICN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.93, HBA 5, HBD 0, PSA 52.31, QED 0.45
Compound (SMILES): c1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: ODKCSOPYXDQUAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIKey: ZGBOIRGBZKYXCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.47, ALogP 5.07, HBA 5, HBD 0, PSA 43.29, QED 0.59
Compound (SMILES): CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2
InChIKey: MHXBXMOQIMDNLQ-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 339.44, ALogP 4.92, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): O=C1c2ccccc2NC(c2ccco2)N1O
InChIKey: WMAUAAJZSQZSJT-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 230.22, ALogP 2.24, HBA 4, HBD 2, PSA 65.71, QED 0.74
Compound (SMILES): COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIKey: GDAUPGIZRBSUHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 2.45, HBA 6, HBD 0, PSA 80.05, QED 0.36
Compound (SMILES): Cc1nnc(-n2nc(C)c(SCC(=O)Nc3ccc(C(C)C)cc3)c2C)nc1O
InChIKey: ZSDGRXJQEOMTDM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.52, ALogP 3.54, HBA 8, HBD 2, PSA 105.82, QED 0.6
Compound (SMILES): O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCC2(CC1)OCCO2
InChIKey: NEQUFGLUKPKZTG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.47, ALogP 1.74, HBA 6, HBD 1, PSA 97.3, QED 0.84
Compound (SMILES): O=C1c2ccc3c4c(ccc(c24)C(=O)N1NC(=O)C(F)(F)F)CC3
InChIKey: WUZUJMUUBNWHCM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.25, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: CAVQCWOAPXMFIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.5, ALogP 3.38, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c2cccnc12
InChIKey: IKYNGDYLJPXXJM-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 360.41, ALogP 3.25, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc(C)c1C
InChIKey: JMHSNITUKIQCAQ-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 334.47, ALogP 4.57, HBA 4, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(F)cc1Sc1cc(Cl)ccc1Cl.Cl
InChIKey: KRHLYFSVUSQLRN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 330.26, ALogP 5.35, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N
InChIKey: ZVMCDLDXPJVTLE-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 418.46, ALogP 1.26, HBA 8, HBD 2, PSA 114.37, QED 0.36
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]cc1[N+](=O)[O-]
InChIKey: YNZXTIUZNCDXHX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.2, ALogP 2.47, HBA 5, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): COc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1
InChIKey: QWKVQVYOJYHALP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.48, ALogP 4.76, HBA 7, HBD 0, PSA 76.87, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccco1
InChIKey: VXGDVBLSZVOUJJ-VOTSOKGWSA-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 332.38, ALogP 3.25, HBA 5, HBD 1, PSA 85.38, QED 0.35
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YNDMIHODAMPJMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.77, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: AQXAIQHRLUPYLV-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.39, ALogP 3.75, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3
InChIKey: JCYACCBTORWINZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.32, ALogP 4.01, HBA 4, HBD 0, PSA 60.05, QED 0.73
Compound (SMILES): CCN(CC)CCCNCC(=O)Nc1cc(C)on1.O=C(O)C(=O)O
InChIKey: DFQSNDAAKKIWLB-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 268.36, ALogP 1.24, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)Sc2nnc(-c3ccco3)n2-c2ccccc2)c(C)c1
InChIKey: HTICYNVFUGXKBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 5.57, HBA 6, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1C1CC=CCC1
InChIKey: KIEGMLPYAJDKNE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 2.79, HBA 4, HBD 2, PSA 85.06, QED 0.6
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1
InChIKey: PEHBMQXHLNHQSO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.44, ALogP 2.4, HBA 4, HBD 1, PSA 63.57, QED 0.87
Compound (SMILES): Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
InChIKey: DSEGXNNENRPZAP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 237.31, ALogP 2.93, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CN(C)CCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N
InChIKey: CFILHMCYGQQGHC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.84, ALogP 4.01, HBA 7, HBD 1, PSA 87.46, QED 0.63
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C)cc2)c1C#N
InChIKey: GIMRNMHYLRTZFZ-BQYQJAHWSA-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 287.41, ALogP 4.13, HBA 5, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): CCc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1.Cl
InChIKey: CUGVCOLFKRBCKU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.35, ALogP 4.41, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIKey: BRGAPCZLCVQROC-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  14400 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 421.43, ALogP 2.39, HBA 5, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): O=C(C[N+]1(CC#Cc2ccccc2)CCOCC1)c1ccc(Cl)cc1.[Br-]
InChIKey: NQNXPZZEPJZRQV-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.86, ALogP 3.42, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(OC)cc2O)cc1
InChIKey: YJWGXBKPNKHCBV-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 382.42, ALogP 4.46, HBA 6, HBD 2, PSA 93.67, QED 0.59
Compound (SMILES): O=[N+]([O-])c1nn(-c2cccc(Cl)c2)[n+]([O-])c1NCc1cccnc1
InChIKey: NOOHPEOGXXTCSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.73, ALogP 2.07, HBA 7, HBD 1, PSA 112.82, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1ncnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c12
InChIKey: IHJRMQXHNMDZCU-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 467.02, ALogP 4.83, HBA 7, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3cccs3)no2)c1
InChIKey: KNDWWUFSFAEPFH-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 288.33, ALogP 3.48, HBA 6, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): Cc1ccc2ncccc2c1NC(=S)NC(=O)c1ccccc1
InChIKey: QYYRMJQYFOYCRF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 321.41, ALogP 3.67, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIKey: BDEAVOSAIFACJI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.4, ALogP 3.48, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: GKYCIQYGTIUXRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.13, ALogP 2.91, HBA 3, HBD 0, PSA 34.89, QED 0.84
Compound (SMILES): CCOc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: BWAXYFPYNGSSKF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 238.29, ALogP 3.4, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): CCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: PLGWJKQSGBMILH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.37, ALogP 3.9, HBA 3, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3Cl)o2)cc1
InChIKey: HZLPGPQBBZSNRD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.19, ALogP 4.3, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)cc2c1
InChIKey: YAUUWUOLCPYPFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.59, ALogP 3.82, HBA 5, HBD 2, PSA 77.93, QED 0.68
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: SBYRWVNUDAYZTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.45, ALogP 5.26, HBA 4, HBD 2, PSA 65.42, QED 0.35
Compound (SMILES): O=C1N=C(Nc2ccc(O)cc2)S/C1=C/c1ccco1
InChIKey: IGVMDCWSCRTXMR-XYOKQWHBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.31, ALogP 3.07, HBA 5, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): N#Cc1ccccc1COC(=O)c1ccc2c(c1)OCCO2
InChIKey: SGGXPKPUHOJBHF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.29, ALogP 2.69, HBA 5, HBD 0, PSA 68.55, QED 0.81
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1
InChIKey: UOXNWBNMDXGXIE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.44, ALogP 2.59, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: APAJGWMMTSSXSI-DEDYPNTBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.49, ALogP 4.33, HBA 5, HBD 2, PSA 108.65, QED 0.47
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OAAHARLLYDNKDE-ITNKIYFISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 720.19, ALogP 7.02, HBA 6, HBD 0, PSA 81.08, QED 0.18
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1
InChIKey: YJKYBTFZLHGPCG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 4.44, HBA 3, HBD 2, PSA 79.03, QED 0.52
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc(NC(=O)NC3CCCCC3)ccc21
InChIKey: MHVGCFFEGKTRQN-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 383.54, ALogP 4.06, HBA 4, HBD 2, PSA 62.19, QED 0.82
Compound (SMILES): O=C(NCc1ccccn1)C(=O)Nc1ccccc1
InChIKey: GZHHMLDBKFNDCJ-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 255.28, ALogP 1.34, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: PDLFFSPSJQEADI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(-c2ccccc2)c1=O
InChIKey: LEHGGGIXTNRUOV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 0.89, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): CC(/C=C/C=C(C)/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O
InChIKey: ZVKOASAVGLETCT-UOGKPENDSA-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 380.48, ALogP 5.72, HBA 2, HBD 2, PSA 74.6, QED 0.38