lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc2ccccc12
InChIKey: CMRMNRYVCWYYGC-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.32, ALogP 5.38, HBA 5, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): O=C(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCCCC1
InChIKey: NYSYYGNNPNJDSB-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.84, ALogP 5.6, HBA 4, HBD 0, PSA 56.51, QED 0.34
Compound (SMILES): COc1cc2nc(CN(CCC(C)C)Cc3nc(O)c4cc(OC)c(OC)cc4n3)nc(O)c2cc1OC
InChIKey: VDDCWANNWWBZJH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 523.59, ALogP 4.07, HBA 11, HBD 2, PSA 132.18, QED 0.29
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cnc2sccn2c1=O
InChIKey: HPRDCZLFSBLFTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.39, ALogP 2.21, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: CEIUQBUTKGXRLH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.53, ALogP 2.8, HBA 9, HBD 2, PSA 137.33, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1
InChIKey: HZFLKGBTYDTOFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.53, ALogP 5.59, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): O=S(=O)(NCc1cn2ccsc2n1)c1ccc(Oc2ccccc2)cc1
InChIKey: PDNBKVMLPWLTIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.47, ALogP 3.67, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1cccc(C(=O)n2cnnc2N)c1OC
InChIKey: NKPSSJSMZHHWJT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.24, ALogP 0.57, HBA 7, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): CC(C)CC(COCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: VGQXRXWZNAULAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 544.54, ALogP 6.03, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): Cc1nc2nc(C)n(-c3ccccc3)c2s1
InChIKey: SADYWVQCQWGINB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.31, ALogP 3.1, HBA 4, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIKey: VFAHEICETANQHY-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 437.36, ALogP 2.96, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CCCCNC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1C
InChIKey: XCYLAXHMFOVCPK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.95, ALogP 3.63, HBA 7, HBD 2, PSA 98.72, QED 0.35
Compound (SMILES): Cc1ccccc1Oc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: SNRATQFBTLMJHB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 351.4, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3C)coc2c1
InChIKey: FPXXSSMLWQMFBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 3.98, HBA 4, HBD 1, PSA 48.72, QED 0.75
Compound (SMILES): CC1CCC(C(C)C)C(OP(=O)(c2ccccc2)C(O)c2ccncc2)C1
InChIKey: DFAQFCNSQFINIH-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 387.46, ALogP 5.15, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1ccco1
InChIKey: JIDXHGRXMZMRIL-PDGQHHTCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.4, ALogP 4.16, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): CCCNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PEPIRIVIHQBSBF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.11, ALogP 3.13, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: NKVFJSGYMQEBRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.56, ALogP 4.04, HBA 6, HBD 0, PSA 42.12, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: MTCHNZSOQPCKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.48, ALogP 3.72, HBA 8, HBD 1, PSA 95.07, QED 0.43
Compound (SMILES): COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1
InChIKey: WSFAXHLMQUUHQT-VMPITWQZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.36, ALogP 2.12, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: HHGYCUYWLBTDLC-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 253.34, ALogP 4.07, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCCN2CCN(c3ccc(F)cc3)CC2)C1=S
InChIKey: IHIKTYXHFTYBQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 515.63, ALogP 3.32, HBA 5, HBD 1, PSA 59.13, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CCN4CCOCC4)c3nc12
InChIKey: ASTLCPKKUHKBTC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.54, ALogP 0.68, HBA 9, HBD 2, PSA 113.95, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NC1CC1
InChIKey: PSJLKBGZTZXHMG-DHZHZOJOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.32, ALogP 2.66, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): CSc1nnc(-c2cccn(Cc3ccccc3)c2=O)o1
InChIKey: XYYRGCXYVMHFHK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.36, ALogP 2.67, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/Nc3ccc4c(c3)OCO4)c3ccccc3C2=O)n1
InChIKey: AUYLCSAYDFMSIK-LDADJPATSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12
InChIKey: XTQOBCQQVGVHDH-VOTSOKGWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.22, ALogP 4.93, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)c1ccc2c(c1)OCCO2
InChIKey: CSCXJQBZFVHUER-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.41, ALogP 3.53, HBA 7, HBD 0, PSA 66.76, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)NC(C)C
InChIKey: ZLMPGHJTTIDRHI-SAPNQHFASA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.44, ALogP 1.79, HBA 8, HBD 2, PSA 123.52, QED 0.47
Compound (SMILES): CCN1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: MZQGFOWHHQGHQE-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 384.46, ALogP 3.44, HBA 5, HBD 0, PSA 52.86, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1
InChIKey: SKCQCKZKLLVPQE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 2.71, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1
InChIKey: JONNTFLXBWNFIC-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 383.45, ALogP 0.83, HBA 6, HBD 1, PSA 87.66, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIKey: SPCMBHSHPURQNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.45, ALogP 3.79, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(N2CN(CCC3=CCCCC3)CN=C2S)cc1
InChIKey: AIARMSZYEHULPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.49, ALogP 4.21, HBA 3, HBD 1, PSA 18.84, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)cc1C(S)=Nc1ccccc1
InChIKey: UBYPTYAEDLWULZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.18, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C(C(c2ccccc2F)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: FJIVKPZLEXKUAB-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.46, ALogP 4.06, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: BLAGBVQEILHUGO-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.33, ALogP 3.65, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1cccc2nonc12
InChIKey: YFVNYLDWWHJUQE-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 225.25, ALogP 3.27, HBA 4, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: YLBZGOGGPRBEQK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.44, ALogP 3.86, HBA 6, HBD 1, PSA 91.86, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1OC
InChIKey: IOJYLKXAYVIVMR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.61, ALogP 6.96, HBA 8, HBD 0, PSA 94.06, QED 0.2
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1ccncc1
InChIKey: CBVRFKHXYHKVSG-SNAWJCMRSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-]
InChIKey: RRUFFISIXQTINO-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.59, ALogP 6.3, HBA 1, HBD 0, PSA 13.11, QED 0.28
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S
InChIKey: SWDYMRUGEGFTAP-FLIBITNWSA-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 352.44, ALogP 2.56, HBA 6, HBD 1, PSA 73.99, QED 0.66
Compound (SMILES): C=CCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: QHABVBKYIVCSQL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.33, ALogP 2.38, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCCCN1C(=O)C(NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: FCFOQDQBRPDGRI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.46, ALogP 3.74, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cl.N#CCCNCC1(c2ccccc2)CCCC1
InChIKey: LGKDJUSUVCLRNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.34, ALogP 3, HBA 2, HBD 1, PSA 35.82, QED 0.79
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCc1cccnc1
InChIKey: ZWDYEYPAQDJIPN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.4, ALogP 3.92, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1nn(CCC#N)c2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: YRBYPGFONOAZER-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 330.31, ALogP 4.34, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccc(NC(C)=O)cc1.[Cl-]
InChIKey: ZLDRTBKJTSXTBU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  2746 nM (pChEMBL 5.560999870300293)
Descriptors: MW 419.36, ALogP 5.9, HBA 3, HBD 2, PSA 45.01, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1
InChIKey: IEWFLISZFADZRD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.47, ALogP 4.66, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): Cc1ccc(OCCCN2C(=O)C(=O)c3cccc(C)c32)cc1
InChIKey: YFEUUMBLQHUPTG-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 3.3, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2csc3c2CCCC3)ncn1
InChIKey: RPOKVXLZRUJCMU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.36, ALogP 2.68, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)c(OC)c1
InChIKey: QFIYJAYPQPKUFN-SFQUDFHCSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 384.43, ALogP 3.06, HBA 5, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: NALLIQHEIUUBPK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.95, ALogP 4.65, HBA 5, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12
InChIKey: DIDCTDHQEYBHHD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.24, ALogP 3.94, HBA 6, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12
InChIKey: UVNAKQKRGANHMN-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.24, ALogP 2.78, HBA 6, HBD 2, PSA 113.81, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1
InChIKey: CCGVFGFJDRPKFW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.5, ALogP 2.96, HBA 6, HBD 1, PSA 75.42, QED 0.73
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccccc2OC)=C(O)C(=O)N1c1ccccc1
InChIKey: UYNUWBUJOFIREO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.42, ALogP 3.92, HBA 7, HBD 1, PSA 100.79, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)c2ccc3c(c2)CCCC3)cc1C
InChIKey: GSQBZPPXJGYELH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.39, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccc(S(=O)(=O)NC(=N)N)cc2)o1
InChIKey: POOIUUYFRGBPBS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.35, ALogP 1.55, HBA 6, HBD 3, PSA 156.76, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2C)c1
InChIKey: CNIGRVREYTWKRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.44, ALogP 2.83, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: OFQCSQIZLSRFCD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.47, ALogP 3.76, HBA 7, HBD 1, PSA 64.44, QED 0.55
Compound (SMILES): Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1
InChIKey: MCFPJCQKKARTOZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.5, ALogP 2.55, HBA 6, HBD 1, PSA 54.5, QED 0.85
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCc1ccccc1Cl
InChIKey: UXGJRMHSXRPCIV-LDADJPATSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.84, ALogP 5.39, HBA 4, HBD 0, PSA 55.14, QED 0.54
Compound (SMILES): O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: BAPXEOYCQOUUNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.89, ALogP 3.04, HBA 7, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCCC2)c2ncccc12
InChIKey: JMWXHKANWMSYGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.32, ALogP 3.52, HBA 4, HBD 0, PSA 59.27, QED 0.62
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCC1CCCO1
InChIKey: QIBDLBKXVLEFDY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.6, ALogP 3.28, HBA 7, HBD 2, PSA 79.65, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nnc3ccccn23)cc1
InChIKey: IZWXHEZXFFQBEK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.4, ALogP 3.16, HBA 5, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: FOYMPEJQCJYFRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.52, ALogP 3.48, HBA 5, HBD 1, PSA 96.44, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccccc2)cc1C
InChIKey: LIOCFOVPVPJWBE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.37, ALogP 3.88, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIKey: FOVFTVAMVHBLCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.83, ALogP 3.3, HBA 7, HBD 0, PSA 80.46, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2
InChIKey: UHSQGNCGTFSTGC-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 278.32, ALogP 1.71, HBA 6, HBD 1, PSA 82.51, QED 0.73
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(S)=Nc4ccc(OC)cc4)CC3)cc21
InChIKey: KFCRIRTVUJYNPH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 484.55, ALogP 3.61, HBA 6, HBD 2, PSA 87.37, QED 0.33
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21
InChIKey: AHXUSNGOCGBQSJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.4, ALogP 2.83, HBA 7, HBD 2, PSA 97.63, QED 0.69
Compound (SMILES): Nc1c2cnnc-2nc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIKey: BDSDAYGNIWJNKN-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 59060 nM (pChEMBL 4.230000019073486)
Descriptors: MW 519.22, ALogP 4.85, HBA 7, HBD 1, PSA 86.69, QED 0.23
Compound (SMILES): COc1ccc(-c2csc(Nc3ccccc3)[n+]2CC(O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-]
InChIKey: KHDAVVWQNWURHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.52, ALogP 5.1, HBA 6, HBD 2, PSA 88.51, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(COc2ccccc2Br)o1
InChIKey: KKMZDXWZZIWZQA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.65, ALogP 4.92, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)s1
InChIKey: PAKABDYFIWAOCV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.92, ALogP 3.44, HBA 6, HBD 1, PSA 71.95, QED 0.71
Compound (SMILES): Cc1cc2nc(C3CCN(Cc4nnnn4Cc4ccccc4)CC3)[nH]c2cc1C
InChIKey: BKIOGOWYGSGBSJ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.52, ALogP 3.59, HBA 6, HBD 1, PSA 75.52, QED 0.55
Compound (SMILES): CCCOP(=S)(Nc1nc(N)cc(O)n1)OCCC
InChIKey: MBYHWKLGYMVOJU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.33, ALogP 2.25, HBA 7, HBD 3, PSA 102.52, QED 0.63
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnc(Oc4ccc(Br)cc4)s3)CC2)cc1
InChIKey: QDMVNYLLAVMQHS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.36, ALogP 5.16, HBA 5, HBD 0, PSA 28.6, QED 0.54
Compound (SMILES): CC(C)(C)C1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: LBXIAHFWOUNFCV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.38, ALogP 2.58, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)c1
InChIKey: XLIRYIDZDHJALO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.48, ALogP 3.7, HBA 6, HBD 1, PSA 77.13, QED 0.39
Compound (SMILES): CC1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1
InChIKey: MGUFLQMDCPHHFA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.93, ALogP 4.35, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIKey: LCVNTDGCWYGYIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.37, ALogP 3.36, HBA 6, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(CNC1CCCCC1)N1CCc2ccccc2C1
InChIKey: GRVCDCRRZGTLJJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.39, ALogP 2.49, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccc(C)c2)nc1C
InChIKey: BNIYXUUSJXUAHV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.35, ALogP 3.21, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(F)cc1F
InChIKey: QRKSBELIKLNLNV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.33, ALogP 4.01, HBA 5, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: MMPRERRXDROFNS-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 343.86, ALogP 4, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCCCCCCCC(=O)NC(N=C(S)N1CCOCC1)C(Cl)(Cl)Cl
InChIKey: MSFAMSHQKFJAOQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.85, ALogP 4.17, HBA 3, HBD 2, PSA 53.93, QED 0.19
Compound (SMILES): c1ccc2c(SCc3cn4ccccc4n3)nncc2c1
InChIKey: VXWBHULTISEDLA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.37, ALogP 3.57, HBA 5, HBD 0, PSA 43.08, QED 0.54