lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: UXWDDHIHUNKPIJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.76, ALogP 5.04, HBA 7, HBD 0, PSA 83.05, QED 0.26
Compound (SMILES): Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=O)c1C#N
InChIKey: TXNPSPGFEFUFHZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.2, ALogP 2.98, HBA 4, HBD 0, PSA 62.86, QED 0.8
Compound (SMILES): CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: MYVRWEYCAJMFRG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.45, ALogP 0.73, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CC1CN(C2=Nc3cccc4cccc2c34)CC(C)O1
InChIKey: MPJGCTCFSMTLIU-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.34, ALogP 3.34, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccco1)CC2
InChIKey: ZXCMRGHBTHAYLZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.41, ALogP 1.68, HBA 6, HBD 2, PSA 93.04, QED 0.8
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NC1CCCC1
InChIKey: JXDKRENUYDTXIY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.81, ALogP 4.1, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): NN/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIKey: LTSHFFRMSMRSGJ-YVMONPNESA-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 228.64, ALogP 1.29, HBA 5, HBD 3, PSA 93.22, QED 0.41
Compound (SMILES): CC(=O)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12
InChIKey: VWTBIWVLNCOIGD-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 451.57, ALogP 5.25, HBA 8, HBD 0, PSA 64.55, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
InChIKey: LGVPGNXEZJDHJJ-BOPFTXTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP 3.59, HBA 5, HBD 1, PSA 62.91, QED 0.87
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SC/C=C/c1ccccc1
InChIKey: CJQWNSKJVCWJMG-UXBLZVDNSA-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 353.52, ALogP 4.92, HBA 5, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: OHFPJFDKCJZTDM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.85, ALogP 4.12, HBA 4, HBD 0, PSA 80.25, QED 0.79
Compound (SMILES): N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3
InChIKey: MHQFILXFNJKKCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.37, ALogP 3.89, HBA 5, HBD 1, PSA 75.84, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: XBUJVGJEUVYJGW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 423.49, ALogP 3.23, HBA 5, HBD 1, PSA 96.44, QED 0.64
Compound (SMILES): COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(O)nc2cc1OC
InChIKey: QXQLLIFRBJGOTJ-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 484.98, ALogP 4.74, HBA 6, HBD 2, PSA 87.16, QED 0.48
Compound (SMILES): CCN(CC)CCC(=O)c1ccc(F)cc1.Cl
InChIKey: AKNWAXJGJZVLIU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.29, ALogP 2.74, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOc1ccc(N/C(=C(/C(=O)C(=O)N2CCOCC2)C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: CHQSGTNPKSMRNB-OCEACIFDSA-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 484.55, ALogP 4.22, HBA 6, HBD 1, PSA 84.94, QED 0.16
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: HAGQIFZQKPZTGB-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 360.48, ALogP 2.51, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: DBGYVGHZDUOFGM-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 279.34, ALogP 3.29, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CC1=C(C(=O)OC2CCCCCCC2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1
InChIKey: CZVHUYZQVDZEOU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.36, ALogP 4.71, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): Cc1ccccc1CSCC(=O)NCc1ccco1
InChIKey: HIKGELSNAIKQBI-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 275.37, ALogP 3.14, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Nc1nnc(Cc2c[nH]c3ccccc23)s1
InChIKey: SCTCFEMYJYGVJN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 230.3, ALogP 2.19, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1
InChIKey: CRQYHVZVESOYCP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.61, ALogP 2.26, HBA 7, HBD 0, PSA 88.4, QED 0.49
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: CMIYMWHBLLWGMK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 < 1562.5 nM (pChEMBL 5.806000232696533)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1
InChIKey: NIHAVSQKGMJQLB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.41, ALogP 4.19, HBA 2, HBD 2, PSA 41.81, QED 0.7
Compound (SMILES): Cn1c(Cl)cnc1C1CC(=O)c2cc(Cl)ccc2O1
InChIKey: BQUMGFRLVADWIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.14, ALogP 3.43, HBA 4, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: MHZIWMVRYRQHPV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.28, ALogP 4.78, HBA 6, HBD 2, PSA 93.46, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(NC(=O)/C=C/c2ccc(OC)cc2OC)Nc2ccccc2N=C1C
InChIKey: MNLPVZBEZVHXKO-ACCUITESSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.48, ALogP 3.83, HBA 7, HBD 2, PSA 98.25, QED 0.51
Compound (SMILES): O=C(C1CC1c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WMFOPLJIWZTKHV-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 340.85, ALogP 3.79, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(SCc2ccc(Cl)cc2)n1
InChIKey: CIVIUEATLQYLCR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.88, ALogP 5.05, HBA 5, HBD 0, PSA 43.08, QED 0.37
Compound (SMILES): CCNc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12
InChIKey: BRYADXWQXOCNNO-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 352.51, ALogP 4.78, HBA 5, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3c(C)cc(C)cc3C)C2)cc1
InChIKey: FXHGJVWNQLIDGU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 383.56, ALogP 4.84, HBA 3, HBD 2, PSA 36.86, QED 0.44
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
InChIKey: YOGQPJCRUPOHMS-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 385.51, ALogP 2.39, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIKey: ATBZTBQLMGSAKP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.36, ALogP 2.57, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2ccoc2C)c(C(=O)OC)c1C
InChIKey: YHADHNNZSGGBSD-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 378.45, ALogP 3.48, HBA 6, HBD 1, PSA 88.85, QED 0.78
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccco3)C(=O)N12
InChIKey: ZIWHSZFUPVEOOO-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 481.58, ALogP 2.98, HBA 7, HBD 2, PSA 116.37, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIKey: SUMKOABHQLFZSE-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 553.5, ALogP 3.39, HBA 6, HBD 3, PSA 127.05, QED 0.26
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: YAVDLTHIFWEDHS-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 410.41, ALogP 1.59, HBA 7, HBD 1, PSA 102.24, QED 0.69
Compound (SMILES): CCN(CCCNC(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1
InChIKey: CKUQWLJXIVOOIB-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 422.53, ALogP 2.89, HBA 5, HBD 2, PSA 87.2, QED 0.47
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: NDIYFONPEWRMIN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.32, ALogP 5.41, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: ROQQUOYFMATYNX-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 342.65, ALogP 4.84, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIKey: IMLBCTSGIYRTNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.39, ALogP 3.69, HBA 4, HBD 1, PSA 59.29, QED 0.88
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)cn2)c1
InChIKey: OKNIIUVVBUDOKV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.41, ALogP 4.48, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)c1
InChIKey: BZKHYBZITRZJFN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.55, ALogP 2.91, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)c2ccco2)s1
InChIKey: VHUHZIJTIHCTRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.33, ALogP 2.64, HBA 4, HBD 2, PSA 85.33, QED 0.88
Compound (SMILES): COc1ccc2c(c1)NC(c1cc(Cl)cc(Cl)c1O)c1cccn1-2
InChIKey: AZAAJXXNBUHUDE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.23, ALogP 5.01, HBA 4, HBD 2, PSA 46.42, QED 0.67
Compound (SMILES): COC(=O)c1ccc(COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)o1
InChIKey: MKKXFJVEZIBZJT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.39, ALogP 3.94, HBA 6, HBD 0, PSA 78.88, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)OCCNC(=O)c1cccc(Cl)c1
InChIKey: LIRKKEQFVZGXEV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2989.21 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.65, ALogP 4.63, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YZBKDVLJTLRZKR-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 419.53, ALogP 3.61, HBA 4, HBD 2, PSA 72.88, QED 0.7
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: UVHAPXAYXAWQJV-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 516.6, ALogP 3.26, HBA 8, HBD 2, PSA 130.88, QED 0.33
Compound (SMILES): Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIKey: YEFHAJCOBMNTSF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.36, ALogP 3.66, HBA 6, HBD 0, PSA 87.26, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIKey: USTFBUJNJJKDMM-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 408.46, ALogP 2.37, HBA 7, HBD 0, PSA 98.98, QED 0.32
Compound (SMILES): COCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccccc4F)CC3)c(C#N)c21
InChIKey: PEQRYRSLNBKYPE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.54, ALogP 2.06, HBA 9, HBD 2, PSA 137.63, QED 0.55
Compound (SMILES): Nc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1
InChIKey: ZMBMJXIFWQQKQP-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.35, ALogP 1.46, HBA 6, HBD 2, PSA 106.66, QED 0.44
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCCc1ccccc1
InChIKey: VOHJGRSRBPHBFC-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 295.37, ALogP 3.93, HBA 5, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1
InChIKey: RIKBSDKJZWWSCZ-GHXNOFRVSA-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 375.34, ALogP 2.46, HBA 6, HBD 1, PSA 109.62, QED 0.38
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1ccc(Cl)cc1
InChIKey: WZWGYJPUUIFLRC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.72, ALogP 3.72, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): COC(=O)c1c(NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIKey: GDPJAJLALUWQKQ-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 427.78, ALogP 4.29, HBA 5, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NN2CCOCC2)cc1
InChIKey: AKBIDGXTIPSOPM-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 309.39, ALogP 1.81, HBA 5, HBD 2, PSA 63.16, QED 0.38
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCc1nnc2c3ccccc3c(-c3ccccc3)nn12
InChIKey: XSKOHYNSBCCCSO-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.89, ALogP 4.29, HBA 6, HBD 1, PSA 81.41, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1
InChIKey: CJHKMXYUYCYVEF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.45, ALogP 2.7, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12
InChIKey: LLSUIXKMOQBNQY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1
InChIKey: FPFAZWFPKMXIPR-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 405.52, ALogP 4.59, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): CCc1nnc(NC(=O)c2cc(Cl)ccn2)s1
InChIKey: HGOIQPFXVPWZRF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.73, ALogP 2.4, HBA 5, HBD 1, PSA 67.77, QED 0.93
Compound (SMILES): O=c1ccc(NS(=O)(=O)c2ccccc2)cn1Cc1ccc(Cl)c(Cl)c1
InChIKey: RIZHEPFCVROKLB-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.29, ALogP 4, HBA 4, HBD 1, PSA 68.17, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1
InChIKey: QETUPVIBFGZSOV-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 455.54, ALogP 5.48, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2ccccn2)c2nnnn2C2CCCC2)CC1
InChIKey: LYGKDCOPVCZODE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.48, ALogP 2.32, HBA 8, HBD 0, PSA 93.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CSc3nccn3C)n2)c1
InChIKey: AJMVTEFCEYDLAV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.42, ALogP 2.53, HBA 8, HBD 2, PSA 94.54, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NC(=NCS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: CSEXDRXVSWMPMN-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 454.53, ALogP 4.17, HBA 5, HBD 2, PSA 114.03, QED 0.19
Compound (SMILES): CC(C)OCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: FCMAUJLOIGEKIW-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 475.55, ALogP 3.1, HBA 8, HBD 3, PSA 122.54, QED 0.23
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\c3ccc(O)c(OC)c3)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: FJLJOQIRHXPRGE-OEAKJJBVSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.52, ALogP 4.21, HBA 8, HBD 1, PSA 136.28, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3ccccn3c2=O)cc1
InChIKey: LYMBHAGMRVKOLS-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.55, ALogP 2.95, HBA 8, HBD 0, PSA 104.77, QED 0.55
Compound (SMILES): Sc1nnc(COc2cccc(Cl)c2)n1Cc1ccccc1
InChIKey: DPKZCBUDIJBTND-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.83, ALogP 3.85, HBA 5, HBD 1, PSA 39.94, QED 0.72
Compound (SMILES): O=C(NCCSc1ccccn1)c1ccc(Cl)cc1Cl
InChIKey: XRYNGYFVBDYCOA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.24, ALogP 3.91, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): O=S(=O)(NC(=Nc1ccc(F)cc1F)c1ccc(Cl)cc1)c1ccccc1
InChIKey: SHOLEWGEPJDXQZ-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.84, ALogP 4.68, HBA 3, HBD 1, PSA 58.53, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NZKGOOCXOLGBNO-DEOSSOPVSA-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 496.57, ALogP 3.77, HBA 5, HBD 2, PSA 104.39, QED 0.33
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: YXJFLGHSXIFRDP-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 404.97, ALogP 4.42, HBA 5, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccco2)sc1C
InChIKey: IRTIIKODPOOIEY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.43, ALogP 4.14, HBA 6, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): CCN(CC)C(=O)Cn1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: ILXIVQXVGBZQBW-RELWKKBWSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.59, ALogP 3.77, HBA 5, HBD 0, PSA 72.58, QED 0.39
Compound (SMILES): O=C(O)c1ncsc1-c1ccccc1
InChIKey: BIIMZWZUYMBFEV-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 205.24, ALogP 2.51, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): Cc1c(N=C2NN=C(c3c[nH]c4ccccc34)CS2)c(=O)n(-c2ccccc2)n1C
InChIKey: QVZYCINVMPSFOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.51, ALogP 3.69, HBA 6, HBD 2, PSA 79.47, QED 0.53
Compound (SMILES): Oc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIKey: RLSMYIFSFZLJQZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.31, ALogP 4.68, HBA 4, HBD 2, PSA 58.92, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1
InChIKey: GABRHGPVOAXFMV-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 289.76, ALogP 4.03, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)cc(OC)c1OC
InChIKey: CJGSZAGZCQBGGW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.54, ALogP 3.53, HBA 6, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1SCc1nc2ccccc2s1
InChIKey: JVHKCESNBIOLIT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.49, ALogP 4.79, HBA 6, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)noc3C)c2C)cc1
InChIKey: PUVOJPYPQYJTFT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.05, HBA 6, HBD 0, PSA 74.33, QED 0.5
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: IWXGMVHSTUHMRA-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 428.54, ALogP 4.55, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(C)c2O)c1Oc1ccccc1
InChIKey: HXVFRQYCTJRNBG-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 296.33, ALogP 3.9, HBA 4, HBD 3, PSA 78.37, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CC(O)COCc1ccco1)c1ccccc1
InChIKey: GHWJNPRTEFRGRF-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 437.52, ALogP 4.21, HBA 5, HBD 1, PSA 79.98, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-]
InChIKey: GIMQNYKJMCNDAX-DHDCSXOGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.49, ALogP 1.86, HBA 9, HBD 1, PSA 156.65, QED 0.36
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)c(C)c1
InChIKey: YVCBSJWROWYFLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 356.49, ALogP 3.89, HBA 3, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1
InChIKey: RHCANUFDCKJCRQ-ZROIWOOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 4.11, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCN(c2ncccn2)CC1
InChIKey: DAYHLZDEIKZSTG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.54, ALogP 2.54, HBA 8, HBD 0, PSA 89.15, QED 0.38