lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: FFHNLEARRVNUGE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  14960 nM (pChEMBL 4.824999809265137)
Descriptors: MW 425.49, ALogP 1.92, HBA 6, HBD 2, PSA 89.13, QED 0.66
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc4c(c3)OCO4)C2=O)cc1
InChIKey: ODJSMIGSUJIODP-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 382.37, ALogP 2.07, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): Cc1cccc(Nc2c(-c3cccs3)nc3nc(C)cc(C)n23)c1
InChIKey: SXKBARKLMWKUTE-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 334.45, ALogP 5.13, HBA 5, HBD 1, PSA 42.22, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIKey: YFXVGDYPQPJOFR-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 402.88, ALogP 3.68, HBA 5, HBD 1, PSA 76.46, QED 0.79
Compound (SMILES): CSCC(=O)Nc1cc(C)on1
InChIKey: NGEPERKNLNTMNA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 186.24, ALogP 1.28, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCCCOc1ccc(CNC(=O)c2cnc3sc(N4CCC(C)CC4)nn3c2=O)cc1
InChIKey: SATKVPVZHXBEBI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.58, ALogP 3.5, HBA 8, HBD 1, PSA 88.83, QED 0.52
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccccn3)ccc2c1=O
InChIKey: YVBNIACKOGGHBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.42, ALogP 2.2, HBA 5, HBD 2, PSA 96.85, QED 0.63
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5cccc(C)c5)C(C)C4)cc23)c1
InChIKey: CBFCHNQWRWTDII-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.6, ALogP 4.97, HBA 6, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): O=C(Cn1cc(SCc2c(F)cccc2Cl)c2ccccc21)N1CCCCC1
InChIKey: PEHWMOIJNYQFQY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.95, ALogP 5.74, HBA 3, HBD 0, PSA 25.24, QED 0.5
Compound (SMILES): CC(C)N(C(S)=NCc1ccccc1)C(C)C
InChIKey: MOJOSEFOLQPNRJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.41, ALogP 3.59, HBA 1, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): COc1ccc(N2CCCC2)c(NC(=O)COc2ccccc2)c1
InChIKey: DFXKVQWSDKQWIC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.4, ALogP 3.31, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): Cc1cccc(N=C(S)N2CCCCCC2)c1C
InChIKey: BPLUNJBDYDXNJJ-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 262.42, ALogP 4.1, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O
InChIKey: IKIIZLYTISPENI-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 446.36, ALogP 0.14, HBA 10, HBD 6, PSA 187.12, QED 0.3
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: MKPHZOFVINZWTN-VOTSOKGWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503.79, ALogP 4.86, HBA 5, HBD 1, PSA 73.22, QED 0.17
Compound (SMILES): O=C(OCc1cccc(C(F)(F)F)c1)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIKey: HWUCKMUUCLENIA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.4, ALogP 4.9, HBA 6, HBD 0, PSA 69.9, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Br)cc1
InChIKey: BBDBGJUBECHWTR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.23, ALogP 4.36, HBA 3, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Cl)cc1
InChIKey: ROQSPGWULMIFBS-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 413.89, ALogP 4.14, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DGSFFYVACCJJGR-PDGQHHTCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.38, ALogP 3.43, HBA 4, HBD 1, PSA 59.28, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: POLAZYDQCLIPAA-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94085 nM (pChEMBL 4.026000022888184)
Descriptors: MW 367.32, ALogP 2.64, HBA 6, HBD 3, PSA 134.71, QED 0.48
Compound (SMILES): CCN(CCO)c1ccc(NC(S)=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: HRMZQOUJHFNTJQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 422.58, ALogP 2.78, HBA 5, HBD 3, PSA 85.24, QED 0.35
Compound (SMILES): CCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIKey: KOROJKBANUBTJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.48, ALogP 4.21, HBA 6, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIKey: PEXDAMXBXOUPMS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 36585 nM (pChEMBL 4.440000057220459)
Descriptors: MW 437.57, ALogP 3.53, HBA 3, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): CCc1cccc(C)c1NC(=O)Cn1ccn(-c2ccc(F)cc2)c(=O)c1=O
InChIKey: MWMCZXXGXYLDSC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.41, ALogP 2.65, HBA 5, HBD 1, PSA 73.1, QED 0.69
Compound (SMILES): C=CCn1c(NCc2ccccc2)nc2ccccc21
InChIKey: BZMBVNMNCUWJIP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.34, ALogP 3.83, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: WDJCXTQVMFHDTR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.51, ALogP 2.77, HBA 6, HBD 1, PSA 71.64, QED 0.48
Compound (SMILES): O=C1OCCN=C1/C=C(\O)c1ccccc1
InChIKey: TYSKNNZBPDMYRS-FLIBITNWSA-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 217.22, ALogP 1.58, HBA 4, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): COC(OC)c1ccnc(-c2ccc(OC(=O)c3cccs3)cc2)n1
InChIKey: SOPXNWYSUBFUJG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.4, ALogP 3.72, HBA 7, HBD 0, PSA 70.54, QED 0.38
Compound (SMILES): CCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21
InChIKey: UMGBFFAJXFXOIL-SNRMKQJTSA-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 364.51, ALogP 2.43, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)[C@]3(C)C(CC[C@@]4(C)C(c5ccoc5)OC(=O)C5OC534)[C@]12C
InChIKey: PDKGFQJSCXMICA-WXYKYAMFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.64, ALogP 4.12, HBA 9, HBD 1, PSA 124.8, QED 0.34
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)c21
InChIKey: NJJGHKYIKCTDNM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.42, ALogP 3.27, HBA 4, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(C)cc1
InChIKey: OZKPMMFFXPSNDN-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 392.46, ALogP 4.13, HBA 4, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: YAFDEWQUILBWAG-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 474.54, ALogP 3.21, HBA 7, HBD 1, PSA 107.31, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1
InChIKey: MEDUXERVBRDPTG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.52, ALogP 1.38, HBA 6, HBD 3, PSA 117, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC
InChIKey: IATPLCFUUFVFTE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.37, ALogP 2.13, HBA 7, HBD 1, PSA 108.16, QED 0.48
Compound (SMILES): O=Cc1cc(-c2ccccc2)[nH]c1-c1ccccc1
InChIKey: IWYHVTRFSJPFOF-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 247.3, ALogP 4.16, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): CCNc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: YVGFHSLWDZWEBE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.39, ALogP 3.06, HBA 6, HBD 2, PSA 110.57, QED 0.42
Compound (SMILES): COc1ccc2nc(COC(=O)c3cccs3)c(C(C)=O)[n+]([O-])c2c1
InChIKey: WTZRAYNBNGWAQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.38, ALogP 2.5, HBA 7, HBD 0, PSA 92.43, QED 0.3
Compound (SMILES): CCOc1ccc(-c2nc(SC(C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIKey: PAOXMTZBNNARKQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.54, ALogP 1.23, HBA 10, HBD 0, PSA 116.39, QED 0.29
Compound (SMILES): CCc1cccc(OCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: TWMKKLYOLCVBMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.28, ALogP 2.52, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C3CS(=O)(=O)CC32)cc1
InChIKey: VNCXBVWPMHNVBC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.45, ALogP 2.92, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1OC
InChIKey: KSGFJNGTKSBWDV-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 434.45, ALogP 3.41, HBA 8, HBD 1, PSA 100.52, QED 0.5
Compound (SMILES): CCCCSCc1nc2nc(Cl)c(Cl)nc2[nH]1
InChIKey: BYEDVHQRAJNRIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.21, ALogP 3.69, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C3CCCC3)CC2)cc1.Cl
InChIKey: XPMPDQGHQRDGHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.65, ALogP 3.06, HBA 8, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1
InChIKey: XOCUTZORBJYNGX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.4, ALogP 2, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2/C=CN(CC)c3ccccc32)SC1=S
InChIKey: RWSCJXNIPLBNBL-QWGLIZDWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.52, ALogP 4.58, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)CNC(=O)c1ccco1)NC1CCCCC1
InChIKey: SZHSASDKWMYXHJ-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 403.5, ALogP 2.55, HBA 5, HBD 2, PSA 91.65, QED 0.71
Compound (SMILES): COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1
InChIKey: OZVMXGUEYINDCN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.46, ALogP 2.59, HBA 7, HBD 0, PSA 68.2, QED 0.59
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: VCQWDYKZRKWDIA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.11, ALogP 3.38, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2cccc(C)c2)c1
InChIKey: BZDAHQYFSYRQHR-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 470.53, ALogP 1.62, HBA 6, HBD 4, PSA 134.86, QED 0.29
Compound (SMILES): O=C(CSc1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: KFTZZLDBWQGNMI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.52, ALogP 4.93, HBA 4, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1Nc1c([N+](=O)[O-])nn(-c2ccccc2)[n+]1[O-]
InChIKey: BMGYGAGPHPSLEB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.75, ALogP 3.12, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): COc1ccc(-c2ccoc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: WYRUCDCEDBQBNX-XQHQYKGYSA-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 413.52, ALogP 5.87, HBA 3, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2Cl)cc1
InChIKey: UFWWJZCJIHQPME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.83, ALogP 3.45, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): COc1cccc(NC2=C(C(=O)c3ccccc3)C(=O)CC(C)(C)C2)c1
InChIKey: NFNSRDFOEPSRBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.43, ALogP 4.63, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1
InChIKey: KCHRYLQOTMLCHC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.58, ALogP 3.03, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: YMCKRQQOVMNUHN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.62, ALogP 4.35, HBA 6, HBD 1, PSA 65.48, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc1
InChIKey: ACSISLCYYDRVIM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.77, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3OC)c2)cc1
InChIKey: HAGKMQOYWINOEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.56, ALogP 3, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: VERGHHDXGDIDDY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.5, ALogP 1.95, HBA 6, HBD 1, PSA 102.01, QED 0.64
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: WKTZIPQLMYOAPU-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 411.48, ALogP 0.32, HBA 6, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccnc2)cc1OC
InChIKey: ZAFKAWQAWAOXAL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.33, ALogP 1.9, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O
InChIKey: IPJNOVSANLGMHE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.46, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): C=CCn1c(SCc2ccc(Cl)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIKey: RKBDWUUKYVTFBU-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 497.02, ALogP 3.87, HBA 6, HBD 1, PSA 98.29, QED 0.3
Compound (SMILES): CC(=O)N1CCC(N(C(=O)Nc2ccc(F)cc2)C2CCCC2)CC1
InChIKey: SFLZPENIFPMJSH-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 347.43, ALogP 3.61, HBA 2, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1
InChIKey: YZYHZAQWPWGUTA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.37, ALogP 2.58, HBA 5, HBD 0, PSA 66.69, QED 0.49
Compound (SMILES): C=CCNC(=O)CSc1nc(O)c2c(C)c(C)sc2n1
InChIKey: UIVVYZRAUCJZHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.42, ALogP 2.41, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: RWKZAWVAQIYASM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.4, ALogP 2.82, HBA 6, HBD 0, PSA 81.91, QED 0.27
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OC)c1C
InChIKey: SIBJVBRFBVDBBU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.55, ALogP 2.15, HBA 9, HBD 0, PSA 102.45, QED 0.59
Compound (SMILES): COC(=O)c1cccnc1N=C(S)NNC(=O)c1ccncc1
InChIKey: KMCFVSVQNHIJJJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.36, ALogP 1.12, HBA 6, HBD 3, PSA 105.57, QED 0.26
Compound (SMILES): O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccccc1
InChIKey: VGBSPUDNJSLBQE-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 441.51, ALogP 1.91, HBA 6, HBD 1, PSA 97.71, QED 0.63
Compound (SMILES): CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: YRTJDWROBKPZNV-KMXMBPPJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.46, ALogP 3.46, HBA 4, HBD 2, PSA 91.67, QED 0.32
Compound (SMILES): c1ccc2c(c1)CC1(CCCCC1)n1nnnc1-2
InChIKey: FDGWLIPQHYNIJS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.31, ALogP 2.56, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: UYQNXFGGJSWAGN-OBRGUKLBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 4.96, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): COc1ccc(OC)c(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c1
InChIKey: KGQJLAIHMDJSIK-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 385.45, ALogP 3.03, HBA 8, HBD 1, PSA 73.67, QED 0.85
Compound (SMILES): CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(F)ccc4C)ccn3n2)cc1
InChIKey: BPIOQWJZLLNNPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.44, ALogP 3.65, HBA 6, HBD 1, PSA 77.63, QED 0.52
Compound (SMILES): O=C(CSCCO)Nc1nccs1
InChIKey: ZAFXBALKSYLZLJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.3, ALogP 0.81, HBA 5, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2c3ncnn3C3(CCCCC3)[C@@H]3CCCC[C@@H]32)cc1
InChIKey: MDRQPAHYBGRIFN-MOPGFXCFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.49, ALogP 4.47, HBA 4, HBD 0, PSA 51.02, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIKey: YFKLSOUHPOOWQT-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 14179 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.39, ALogP 4.3, HBA 4, HBD 1, PSA 47.17, QED 0.73
Compound (SMILES): COc1ccc2c(C(=O)c3ccc(C)cc3)n(Cc3ccc(C(N)=O)cc3)[n+]([O-])c2c1
InChIKey: YDXPPFHHFUKQCB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.45, ALogP 2.97, HBA 5, HBD 1, PSA 101.26, QED 0.3
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(NC2=NCCCCC2)c1
InChIKey: FHHVHVUJCAYRQT-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 290.72, ALogP 4.74, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: BNODEAJLGSARQN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.51, ALogP 2.79, HBA 8, HBD 2, PSA 128.1, QED 0.41
Compound (SMILES): C=C(C)[C@@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34OC3C[C@]2(O)[C@@]14C
InChIKey: PIMZUZSSNYHVCU-IQPPENEWSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.29, ALogP -0.06, HBA 6, HBD 1, PSA 85.36, QED 0.41
Compound (SMILES): O=S1(=O)C=CC(N2CCOCC2)C1
InChIKey: OFGITLZWOFKLCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.26, ALogP -0.37, HBA 4, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)c(Cl)c1
InChIKey: DMCYHHBXTCBDAB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.76, ALogP 3.48, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1
InChIKey: FPIFIFVQRYPQHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.04, ALogP 3.5, HBA 8, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: GWBIKMHGVBCDPJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.39, ALogP 4.68, HBA 6, HBD 1, PSA 73.59, QED 0.62
Compound (SMILES): O=C(O)C1Cc2[nH]cnc2C(c2cccc([N+](=O)[O-])c2)N1
InChIKey: FZZIZIKYNJDVFZ-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 288.26, ALogP 1.01, HBA 5, HBD 3, PSA 121.15, QED 0.57