lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(Cc1cc(O)nc2ccccc12)c1cccc(C)c1
InChIKey: WBJWDBCIFVLEMW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.19, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: FVKCKWDAELEESZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 450.9, ALogP 3.22, HBA 7, HBD 2, PSA 105.97, QED 0.41
Compound (SMILES): COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc(OC)c1OC
InChIKey: IOAMWYUJBCWENI-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 413.4, ALogP 3.45, HBA 6, HBD 1, PSA 74.61, QED 0.79
Compound (SMILES): CCOc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc3N(C)C2=O)cc1OC
InChIKey: KPDAMUAZEMKNKF-YZSQISJMSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 547.63, ALogP 4.39, HBA 7, HBD 0, PSA 92.53, QED 0.42
Compound (SMILES): CCNc1nc(N)nc(Oc2ccc(C(=O)OC)cc2)n1
InChIKey: FOJOZPFVJOWUSR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.3, ALogP 1.46, HBA 8, HBD 2, PSA 112.25, QED 0.8
Compound (SMILES): O=C(C1=NN(c2ccccc2)C2C(=O)N(c3cccc(Cl)c3)C(=O)C12)c1ccccc1
InChIKey: POFLBRDUUZVHIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.86, ALogP 3.96, HBA 5, HBD 0, PSA 70.05, QED 0.46
Compound (SMILES): N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: UREBJGVXXWXYDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.43, ALogP 2.52, HBA 6, HBD 1, PSA 131.53, QED 0.76
Compound (SMILES): CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1
InChIKey: MDNPWZAMXKTAQO-FNORWQNLSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.07, ALogP 2.89, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): Brc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1
InChIKey: CVUFNIFPYIHHDP-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 380.04, ALogP 4.93, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)CC(C)O1
InChIKey: XBLLCQYFZUQTGB-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 497.6, ALogP 4.61, HBA 7, HBD 1, PSA 101.74, QED 0.43
Compound (SMILES): CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIKey: PETCLLRIGWVYDA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.47, ALogP 2.9, HBA 6, HBD 2, PSA 104.11, QED 0.57
Compound (SMILES): CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: OMSMJYPZMSWJQO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.49, ALogP 0.78, HBA 9, HBD 0, PSA 98.51, QED 0.58
Compound (SMILES): CSc1nc(S)c2[nH]c(S)nc2n1
InChIKey: JSAISLSAHDZRIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.34, ALogP 1.65, HBA 6, HBD 3, PSA 54.46, QED 0.3
Compound (SMILES): CCCCN(C)CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: PLDIODHPPFBNBO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.62, ALogP 3.15, HBA 7, HBD 1, PSA 99.89, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1
InChIKey: JSSANUCNWJNONP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.55, ALogP 4.41, HBA 6, HBD 2, PSA 89.16, QED 0.39
Compound (SMILES): C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: ANHRPXJSXCDUNL-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 441.51, ALogP 3.06, HBA 8, HBD 2, PSA 111.28, QED 0.37
Compound (SMILES): CC1CCc2sc(C(=O)Nc3ccc(C(N)=O)cc3)cc2C1
InChIKey: KHQALSWMYHEWOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3.22, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N
InChIKey: OEHOBSFVOCYHDI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.5, ALogP 3.02, HBA 6, HBD 2, PSA 92.25, QED 0.37
Compound (SMILES): O=C(NC(=S)N(CCCCO)C1CCCCC1)c1sc2ccccc2c1Cl
InChIKey: RBUYNDGZDNIJEG-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.02, ALogP 4.98, HBA 4, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIKey: VBXGZWUYNBXRNM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.21, ALogP 2.14, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCC3
InChIKey: WHTOOPSPESDPCW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.46, ALogP 3.04, HBA 6, HBD 0, PSA 62.47, QED 0.7
Compound (SMILES): Cc1ccn2c(NC3CCCCC3)c(C)nc2c1
InChIKey: IBQUNDMMHJFCRV-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 243.35, ALogP 3.7, HBA 3, HBD 1, PSA 29.33, QED 0.87
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2s1
InChIKey: ZKGKCBNHBDJDRP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.42, ALogP 1.92, HBA 12, HBD 1, PSA 134.84, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)o1
InChIKey: XVASSRZXZKDDER-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 422.46, ALogP 4.07, HBA 8, HBD 0, PSA 83.56, QED 0.26
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIKey: QNHKZQFIYNROKT-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 429.43, ALogP 4.61, HBA 7, HBD 1, PSA 95.71, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(c2ccc(OC)cc2)C(=O)c2ccccc2C1=O
InChIKey: XXVSDVHJZIFLCW-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 336.34, ALogP 3.09, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RDOFFCDFDMKXHS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.54, ALogP 2.78, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): COc1ccc(Oc2c(-c3ccc(OC)cc3)[s+]([O-])c3cc(OC)ccc23)cc1
InChIKey: IVCCCBWXZQOBLY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 6.05, HBA 5, HBD 0, PSA 59.98, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc(OC)c1O
InChIKey: CJRVDKIOBOBPTM-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.36, ALogP 3.83, HBA 5, HBD 2, PSA 88.88, QED 0.73
Compound (SMILES): Fc1cccc(/C=C2\CCCC3=C2N=C(S)NC3c2cccc(F)c2)c1
InChIKey: VSFDQQLOLZOVPE-GXDHUFHOSA-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 368.45, ALogP 5.42, HBA 2, HBD 2, PSA 24.39, QED 0.68
Compound (SMILES): Br.CCOc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C
InChIKey: RTPMKHAYJICPHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.35, ALogP 4.77, HBA 6, HBD 0, PSA 44.12, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: ASMWDBQXGJGVDU-KRXBUXKQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.39, ALogP 4.33, HBA 5, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Cc1ccc(N=C(S)Nc2cccnc2)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: XFXGEGOGQBKIIF-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 390.53, ALogP 3.59, HBA 4, HBD 2, PSA 74.66, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1
InChIKey: VFCCRQOMCWJEFD-PKNBQFBNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.29, ALogP 4.21, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(CCC1CCCCC1)Nc1ccc(C(=O)c2ccncc2)cc1
InChIKey: NHSWSMWHILARJG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.44, ALogP 4.61, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1
InChIKey: CHPCYGXMUWOUBN-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.84, ALogP 2.84, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): COc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1
InChIKey: MQRTXOGOIXGPFR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.42, ALogP 4.55, HBA 4, HBD 0, PSA 35.01, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1
InChIKey: XWNIJANSHVBAPT-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 453.57, ALogP 5.7, HBA 7, HBD 0, PSA 69.63, QED 0.28
Compound (SMILES): CCC(Sc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1)C(=O)O
InChIKey: NJBMKKDRESGPFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.42, ALogP 2.76, HBA 8, HBD 1, PSA 98.84, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C\c2cc(N=Nc3ccccc3)ccc2O)SC1=S
InChIKey: QVELRKGNIMJGHK-QBLKWEPVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCCCC1
InChIKey: BTCGXZHPIJJNKU-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 470.62, ALogP 4.23, HBA 6, HBD 1, PSA 92.26, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: KXIOCPFOQDRJBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.52, ALogP 3.26, HBA 9, HBD 2, PSA 118.73, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIKey: KTFYHNZFXSDSOV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.45, ALogP 3.36, HBA 8, HBD 2, PSA 97.47, QED 0.37
Compound (SMILES): Cc1ccccc1-n1sc2cc(F)ccc2c1=O
InChIKey: BUIZTXXZBDUOCR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  36730 nM (pChEMBL 4.434999942779541)
Descriptors: MW 259.31, ALogP 3.5, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): N#Cc1cc(Oc2cccc3cccnc23)c(-n2nnc3ccccc32)cc1C#N
InChIKey: CIVUIMKTBGAJBH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 4.5, HBA 7, HBD 0, PSA 100.41, QED 0.45
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: DQKZJWRVKSOGPV-FXBPSFAMSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 514.61, ALogP 5.39, HBA 9, HBD 1, PSA 108.46, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1
InChIKey: NFUXGEFSAPEYKV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.43, ALogP 5.44, HBA 5, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
InChIKey: HTSLEZOTMYUPLU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527.61, ALogP 5.57, HBA 7, HBD 2, PSA 127.08, QED 0.3
Compound (SMILES): Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCCO5)nc12
InChIKey: DXTNNZHDKLFBQB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.41, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)cc1
InChIKey: QHFPXBVJVRYINA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.55, ALogP 4.62, HBA 4, HBD 3, PSA 75.61, QED 0.16
Compound (SMILES): CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIKey: JDXMQMFUMIPHFW-XQRVVYSFSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.18, ALogP 0.28, HBA 6, HBD 1, PSA 122.76, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)cc1
InChIKey: GTCHKNLDSWPQIC-LFIBNONCSA-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 426.43, ALogP 2.38, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1Cl
InChIKey: MWKVDANJWBCUPQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 356.86, ALogP 3.9, HBA 6, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): Cc1ccc(NC(S)=NNS(=O)(=O)c2ccc3ccccc3c2)cc1Cl
InChIKey: AYWJYEWOGJXFBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.93, ALogP 4.39, HBA 3, HBD 3, PSA 70.56, QED 0.26
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1
InChIKey: DYTDVEQCRRCZBR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.42, ALogP 3.61, HBA 7, HBD 0, PSA 95.45, QED 0.55
Compound (SMILES): CCc1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: MSFBLTQDSQNDBB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.44, ALogP 3.91, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cn1ncc2c(Nc3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: YSRVELYBIYJWRF-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 301.35, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1
InChIKey: ROJQNKHIIYUUAJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.36, ALogP 3.8, HBA 6, HBD 0, PSA 99.4, QED 0.3
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1cccc(Cl)c1
InChIKey: CAUYFTWEVAYJMY-CMDGGOBGSA-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 300.75, ALogP 3.09, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21
InChIKey: VWTVDMVZUYRJED-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 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 429.86, ALogP 2.4, HBA 7, HBD 0, PSA 93.62, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1Cc1cccs1
InChIKey: FYAVBSRWGRKXMF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 287.41, ALogP 3.52, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-]
InChIKey: VWKPTZORZJXFOF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.44, ALogP 4.29, HBA 5, HBD 2, PSA 115.33, QED 0.5
Compound (SMILES): O=C(OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1CCCCC1
InChIKey: LWISDNRBIDROHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.42, ALogP 5.51, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: WCCPWIIVOLECPJ-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 477.9, ALogP 5.33, HBA 6, HBD 1, PSA 94.84, QED 0.23
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: VIFRIMYFKGKSIP-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.4, ALogP 3.5, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1ccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)cc1
InChIKey: RSAOXLOEGBLZFW-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 317.44, ALogP 3.45, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): CCNc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1
InChIKey: NHNXQSZGTZWFIW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.14, ALogP 5.03, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1
InChIKey: ZSYSWLASVLNMKZ-WYMLVPIESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 446.57, ALogP 2.79, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: ZKVQXJQPGWJBOI-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 429.5, ALogP 3.04, HBA 7, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)o2)ccc1N1CCCC1
InChIKey: BMVCNSJAKYBAHE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 455.54, ALogP 4.25, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.[Br-]
InChIKey: IEWUBXKQIFCPGN-UHFFFAOYSA-M
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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.4, ALogP 2.83, HBA 4, HBD 0, PSA 30.4, QED 0.68
Compound (SMILES): CN(C)c1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: WVBGVKOFTVPUES-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.85, ALogP 4.7, HBA 4, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIKey: MWYYBQWXDRGRIO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.51, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: NURBAHNZLYZFMA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.35, ALogP 2.13, HBA 6, HBD 1, PSA 52.19, QED 0.74
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cnsn2)cc1
InChIKey: MMQAYCGYYDVJFN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 248.31, ALogP 1.86, HBA 5, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1C
InChIKey: GXVMSINNQGKVSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.51, ALogP 3.65, HBA 7, HBD 0, PSA 75.35, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1
InChIKey: PDVMBRVMTLWCSP-CCEZHUSRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.56, ALogP 3.63, HBA 6, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1
InChIKey: KTEVGGUWUTZRTC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.44, ALogP 3.69, HBA 6, HBD 0, PSA 52.3, QED 0.86
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: WXDSHBVXQJCSBK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.87, ALogP 3.06, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cn(C)c3ccccc23)CC1
InChIKey: RUSICPQUUYJGKQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.91, ALogP 4.03, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: PJKHNWNFBXWBEU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 5.19, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1
InChIKey: XBWQDTPRXVHDRY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.45, ALogP 2.94, HBA 7, HBD 0, PSA 99.21, QED 0.58
Compound (SMILES): COC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1
InChIKey: HYFLDIXUUXEXLC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.37, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIKey: NSFQBPSBLNGLQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.59, ALogP 3.98, HBA 7, HBD 0, PSA 73.66, QED 0.35
Compound (SMILES): CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1
InChIKey: FLTHIPLRXAWGNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 56.4, QED 0.59
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIKey: FFAQILVGBAELHN-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 393.49, ALogP 3.04, HBA 7, HBD 1, PSA 66.53, QED 0.72
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCSC2
InChIKey: BUBJJJMGHWCARG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.35, ALogP 2.3, HBA 5, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2F)n1
InChIKey: GGLDHWHEVDMLBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: RREKAVMWLSIMRT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in HEK293 cells by QPatch assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: XSWDIIRCBJZMMT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.48, ALogP 3.28, HBA 8, HBD 2, PSA 133.11, QED 0.43
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc2ccccc12.Cl
InChIKey: SMUPERPRNKSKAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.44, ALogP 5.05, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)cc1OC
InChIKey: SQNZCRCCTAYPAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 3.34, HBA 6, HBD 1, PSA 101.29, QED 0.91
Compound (SMILES): CC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1
InChIKey: KGDVXSMYYHIJBO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.48, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: QZUJICHPSGQZMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.72, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC(=C\c1ccccc1)/C=C1/SC(=S)N(C(C(=O)O)C(C)C)C1=O
InChIKey: WZSFHXDLBDYXPF-USTLKGCXSA-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 361.49, ALogP 3.94, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: IIANPBGWJARRKQ-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 435.02, ALogP 6.88, HBA 6, HBD 2, PSA 66.91, QED 0.36