lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CC1C(=O)NCCN1Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1
InChIKey: JBYWRUNQWHPVOE-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 432.52, ALogP 3.02, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CN(c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1)S(C)(=O)=O
InChIKey: CKQHICUJBNUTRD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.29, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CCCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OCC
InChIKey: NNIPWKBGPFYGBL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.57, ALogP 5.18, HBA 4, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCCCC5=O)o4)c23)cc1
InChIKey: WDTJJMFFOIUNKQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.58, ALogP 5.1, HBA 8, HBD 0, PSA 85.01, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(O)n2)cc1
InChIKey: FQXDUENLSLFAOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.23, ALogP 2.16, HBA 4, HBD 2, PSA 79.65, QED 0.87
Compound (SMILES): COCCCNCCCCOc1ccc(OCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: FAYXZMDZULCVEQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 343.47, ALogP 4.05, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): O=C(c1ccncc1)N(Cc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: LPTKVZTVQRYYIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.41, ALogP 3.57, HBA 5, HBD 1, PSA 79.21, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1c[nH]c2ccccc12
InChIKey: DJNRVNKKGUZCQU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.32, ALogP 2.76, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: IJMJIAZYUCMHOW-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 459.57, ALogP 5.23, HBA 4, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Cc1c(N/C=C2/C(=O)N(C)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: OPRUTZFTQOJNMA-QGOAFFKASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.43, ALogP 2.55, HBA 6, HBD 1, PSA 76.34, QED 0.55
Compound (SMILES): Cc1cccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: PIVGKZLSRLVBJR-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 369.45, ALogP 3.58, HBA 5, HBD 0, PSA 75.81, QED 0.6
Compound (SMILES): CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HJDYDKCUQGCABU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.43, ALogP 3.52, HBA 6, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccncc1
InChIKey: UHLHTBRRCGLMLN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 402.5, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(Br)cn2)cc1
InChIKey: OPIXWLKHBKACPP-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 335.2, ALogP 3.42, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc(C)c1C
InChIKey: HJPLFOSCJZAIKR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.49, ALogP 2.97, HBA 6, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1OC
InChIKey: AYJHACKOWMKGLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.46, ALogP 2.88, HBA 6, HBD 0, PSA 68.2, QED 0.82
Compound (SMILES): Cc1n[nH]c(SC(C(=O)c2ccccc2)c2ccccc2)n1
InChIKey: NELACKPYIURSBY-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.39, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): Cc1[nH]c2ccc3c(ncn3CCC#N)c2c1C
InChIKey: SSRRDLNQKDKGGZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 3.05, HBA 3, HBD 1, PSA 57.4, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(-c3ccncc3)no2)c(OC)c1
InChIKey: YBZUJPYAFDJBOT-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 283.29, ALogP 2.82, HBA 6, HBD 0, PSA 70.27, QED 0.73
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: ZJXJZTXTIHDCHB-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 385.43, ALogP 2.56, HBA 6, HBD 0, PSA 73.02, QED 0.54
Compound (SMILES): CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: QFCODGRBTIKMPV-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.43, ALogP 2.83, HBA 7, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccccc1F)CCCC2
InChIKey: NRMSIMVNYDOYBH-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.36, ALogP 4.3, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc2c1
InChIKey: UYDLEWMYCZRFFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.42, ALogP 3.83, HBA 4, HBD 2, PSA 69.33, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1cc(Br)ccc1O
InChIKey: MBKBAUMSSHUEGN-CSKARUKUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.2, ALogP 4.6, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): Cl.ClCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: ZUJAQNUKNAPWQG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.23, ALogP 3.25, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1
InChIKey: JBZCTVRJPYOJMO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.27, ALogP 3.11, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIKey: BPQKYSXGXIFVQQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.31, ALogP 3.77, HBA 4, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc2ccccn12
InChIKey: MONJTOUXCWKOFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 196.21, ALogP 1.85, HBA 3, HBD 0, PSA 34.37, QED 0.51
Compound (SMILES): CCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C
InChIKey: SGCMZYNBVACSID-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 328.4, ALogP 2.9, HBA 7, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCCC3)nc12
InChIKey: RUCICRHWSRIJNF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.31, ALogP 3.02, HBA 3, HBD 0, PSA 39.92, QED 0.77
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: NORMUQLSOJFKNV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.88, ALogP 4.44, HBA 5, HBD 2, PSA 76.39, QED 0.63
Compound (SMILES): CC1=C(C(N)=O)C(c2cccs2)n2nc(-c3cccc(Cl)c3)nc2N1
InChIKey: YNCUGBAFDIIZLJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.85, ALogP 3.43, HBA 6, HBD 2, PSA 85.83, QED 0.74
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCC1
InChIKey: VOASJRIZBLAKMB-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 29725 nM (pChEMBL 4.53000020980835)
Descriptors: MW 388.54, ALogP 2.77, HBA 6, HBD 1, PSA 53.5, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: BFSPAPKTIGPYOV-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 2.82, HBA 4, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1
InChIKey: BXXCHCNAWZTQBS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.63, ALogP 5.84, HBA 7, HBD 0, PSA 54.79, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIKey: GRLNKBWHOPNBNM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.51, ALogP 4.04, HBA 7, HBD 0, PSA 106.53, QED 0.31
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/c1ccccc1F
InChIKey: DZNBXEIKFUIGLO-GXDHUFHOSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 286.35, ALogP 3.43, HBA 2, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(OC)c(OC)cc2s1.Cl
InChIKey: STMTWUBLTAKGGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.66, ALogP 3.85, HBA 8, HBD 0, PSA 89.04, QED 0.37
Compound (SMILES): Cc1ccccc1CSCCNC(=O)CCSc1ccccc1
InChIKey: FAEJFYNQWIHUQJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3240 nM (pChEMBL 5.488999843597412)
Descriptors: MW 345.53, ALogP 4.53, HBA 3, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1
InChIKey: XDNVIQLKTBRBGV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.45, ALogP 4.45, HBA 4, HBD 1, PSA 70.71, QED 0.56
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C#N)c3nc4ccccc4o3)cc2)nc(OC)n1
InChIKey: YLTAFSHVOYONPA-BUHFOSPRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 3.41, HBA 10, HBD 2, PSA 152.26, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: YKGCZCCWEDPNIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.51, ALogP 3.02, HBA 7, HBD 3, PSA 121.28, QED 0.39
Compound (SMILES): Cc1ccc(CNC2=Nc3ccccc3CS2)cc1
InChIKey: BWUREMXPFYRLHH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.38, ALogP 4.02, HBA 3, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NN)cc1
InChIKey: AFWIXYFUAGZASP-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 239.3, ALogP 1.43, HBA 4, HBD 3, PSA 76.71, QED 0.19
Compound (SMILES): CN(C)c1ccc2c(O)cc(=O)n(C)c2c1
InChIKey: HIKUCHLSTUZMDX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.26, ALogP 1.31, HBA 4, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C
InChIKey: QIZSJBGQZUQFGB-WDQBXNQQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.34, ALogP 1.2, HBA 5, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccccc1)CCCC4
InChIKey: DFGHJDHZMHCZLP-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 418.52, ALogP 3.71, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCC1=CCCCC1
InChIKey: IKNWOYOOSRVQNB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.4, ALogP 2.62, HBA 5, HBD 1, PSA 73.86, QED 0.63
Compound (SMILES): Cc1cc(C)n2nc(CC#N)c(C#N)c2n1
InChIKey: MCDUPLXIZMMXMM-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 211.23, ALogP 1.28, HBA 5, HBD 0, PSA 77.77, QED 0.71
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCCC(O)C2)c1C#N
InChIKey: QDLQQZLBGTXWHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.31, ALogP 0.43, HBA 7, HBD 2, PSA 133.75, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: SDLKTALCPLLBPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.54, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): NC(=O)/C(=C\c1ccccc1)NC(=O)/C=C/c1ccccc1
InChIKey: CETUYWZJGFCKFC-VUWKKMCJSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 292.34, ALogP 2.34, HBA 2, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: LMTPOXQJFYCTHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.57, ALogP 5.24, HBA 7, HBD 2, PSA 104.36, QED 0.42
Compound (SMILES): CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC1CCCC(C)C1C
InChIKey: GIYJAHFZFIFJNK-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 500.02, ALogP 3.58, HBA 7, HBD 2, PSA 127.64, QED 0.29
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1cccs1
InChIKey: VKEYFMSDOKCVMT-ZHACJKMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.54, ALogP 4.45, HBA 5, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2cc(OC)ccc2OC)c(C)n1CC
InChIKey: GGJPEECDLHLQFK-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 374.44, ALogP 3.57, HBA 6, HBD 1, PSA 78.79, QED 0.75
Compound (SMILES): CCC(Oc1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)NCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: NDNANUZHISXBTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.54, ALogP 3.58, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Cl.c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIKey: UQEWZDFNVNATCI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.38, ALogP 3.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): C=CCN=C([S-])/C(=C(/O)c1ccccc1Br)[n+]1ccccc1
InChIKey: SQWNPVOMGNWSEN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.29, ALogP 3.75, HBA 3, HBD 1, PSA 36.47, QED 0.22
Compound (SMILES): CCOC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21
InChIKey: AUUGWJKFTKFAPT-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 292.34, ALogP 3.26, HBA 5, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1nonc1C
InChIKey: CHJMBWSTSDCIKH-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.3, ALogP 1.91, HBA 7, HBD 2, PSA 119.34, QED 0.7
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)cc1
InChIKey: BXZCJWYQIBQILZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.41, ALogP 4.8, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12
InChIKey: LOLVEFCWAUXSIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.48, ALogP 4.38, HBA 7, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: BOWXVSBRCKAMCQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.43, ALogP 1.79, HBA 6, HBD 3, PSA 131.49, QED 0.56
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIKey: NZHMPVZWRXOJQO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.44, ALogP 1.61, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1
InChIKey: UIIIMVJCKKJPCH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.52, ALogP 2.73, HBA 8, HBD 0, PSA 86.96, QED 0.44
Compound (SMILES): CN1CCC2(CC1)N=C(S)C(c1ccc(F)cc1)=N2
InChIKey: VAGKDDNUHCEWEH-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 277.37, ALogP 2.38, HBA 3, HBD 1, PSA 27.96, QED 0.78
Compound (SMILES): O=S(=O)(Cc1cc(-c2ccccc2Cl)no1)c1ccccc1
InChIKey: CJWPMHSLZGZEQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.8, ALogP 3.97, HBA 4, HBD 0, PSA 60.17, QED 0.72
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)NCCCN(CC)CC)c1=O)CCCC2.Cl
InChIKey: JIRMMOBATYCZPA-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 363.5, ALogP 2.3, HBA 5, HBD 2, PSA 74.57, QED 0.66
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1
InChIKey: ATVHUOIPNXHQRQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.94, ALogP 4.53, HBA 6, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: CEIDHFSEEGVCCF-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.33, ALogP 3.83, HBA 5, HBD 2, PSA 88.41, QED 0.61
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UUZQLOXXNOWWIC-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 454.93, ALogP 4.09, HBA 6, HBD 0, PSA 106.82, QED 0.34
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1
InChIKey: VFDYUGURZMDABK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2719.33 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.55, ALogP 5.43, HBA 9, HBD 1, PSA 93.8, QED 0.29
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2)o1
InChIKey: ZHCLZYKTVLTSOC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.84, ALogP 4.08, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)o2)cc1
InChIKey: JKTOYRRIZGTMHN-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 348.36, ALogP 3.2, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): CCOCCCn1c(NN)nc2ccccc2c1=O
InChIKey: OXCPMKWHHVJZSJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.31, ALogP 1.11, HBA 6, HBD 2, PSA 82.17, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: QZHNYZPOAYSBDR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 3.08, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): CCOc1c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc(Cl)c1Cl
InChIKey: FOHQZHZDYGDEOI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human HeLa cells expressing NFkappaB (unknown origin) assessed as reduction in TNFalpha-induced NFkappaB transcriptional activity preincubated for 30 mins before TNFaplha stimulation and measured after 6 to 8 hrs by dual-glo luciferase assay
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 409.38, ALogP 3.98, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2N=C1CC
InChIKey: JSHVGDAOCSIQFB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.32, ALogP 5.5, HBA 5, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1
InChIKey: RVXKFOYRNJKTKO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.39, ALogP 3.88, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): N#CCSc1nnc2nc3c(c(O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIKey: SGNNNDDWYPXSEX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.47, ALogP 3.87, HBA 7, HBD 1, PSA 87.1, QED 0.68
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2C1
InChIKey: MCYBHRADOGIMPJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.32, ALogP 0.81, HBA 5, HBD 1, PSA 117.7, QED 0.7
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(O)c1
InChIKey: HPCHBDPPKKTGFV-FNORWQNLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.36, ALogP 2.82, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: GXZOAZOEMKZYIT-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 431.35, ALogP 4.38, HBA 8, HBD 3, PSA 101.06, QED 0.4
Compound (SMILES): O=C(CCl)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: RPFLJHUKWQKWPO-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 367.71, ALogP 2.24, HBA 4, HBD 1, PSA 92.55, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1
InChIKey: WJXCQZORJATLNT-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.45, ALogP 4.85, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2
InChIKey: CUHQJIDVLOUJRZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 2.15, HBA 7, HBD 1, PSA 103.41, QED 0.91
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PJPMLGHIPLKCKL-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: FZSMTMWLJIFRND-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.81, ALogP 5.31, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2nc3ccccc3n2C)c(O)cc1O
InChIKey: KGKHMIDZXHFCKO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 3, PSA 86.96, QED 0.53