lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN=C(S)c1ccc(OC)cc1
InChIKey: CRTXZHBDXTZBTD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.31, ALogP 2.02, HBA 3, HBD 1, PSA 30.82, QED 0.36
Compound (SMILES): CCC(=O)c1ccccc1OCCCn1cncn1
InChIKey: BLWNJPIINVSCNA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 2.34, HBA 5, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1
InChIKey: BXRLXYZTIQWMED-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.41, ALogP 4.16, HBA 6, HBD 1, PSA 94.36, QED 0.49
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccsc1
InChIKey: ZKADYKYFPNCTOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 1.63, HBA 6, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: SINNOTQNTVKILP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.55, ALogP 4.3, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OC
InChIKey: XDSDRHJVFJQAIG-ZROIWOOFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.35, ALogP 3.06, HBA 6, HBD 0, PSA 66.35, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccncc1
InChIKey: IZSSBZQNYOVVOA-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 506.59, ALogP 5.89, HBA 8, HBD 1, PSA 109.63, QED 0.26
Compound (SMILES): CC1CN(O)C2CCc3nonc3C12O
InChIKey: ACCYRWOKRVEHAL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 211.22, ALogP -0.09, HBA 6, HBD 2, PSA 82.62, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ACFDHRGCMPAHBH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.19, ALogP 4.96, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1
InChIKey: ZXPAHMQTOTWHBA-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 285.16, ALogP 3.47, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccccc1-2.Cl
InChIKey: WBFJIRSNRMTYJR-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 330.43, ALogP 4.12, HBA 3, HBD 0, PSA 25.24, QED 0.56
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2NC(=O)c2ccco2)cc1C
InChIKey: ITSCUCMSFOBVLI-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 458.47, ALogP 3.99, HBA 7, HBD 2, PSA 107.62, QED 0.45
Compound (SMILES): COc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1
InChIKey: CVPTVBGYYWRXAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.47, ALogP 3.7, HBA 3, HBD 1, PSA 27.74, QED 0.84
Compound (SMILES): O=[N+]([O-])C1=C(Nc2cccc3ccccc23)CS(=O)(=O)C1
InChIKey: JTRALQLNDXRRDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.33, ALogP 2.17, HBA 5, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): Cc1ccc(CNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1
InChIKey: ALOJHQRZDWXNFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 3.41, HBA 5, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): Brc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1.Cl
InChIKey: GLZUCKCFONXILL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.29, ALogP 4.71, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIKey: VHBXCJXICHLNIV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.54, ALogP 3.68, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: NCGWOFLXLOXRBA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 343.33, ALogP 3.24, HBA 5, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIKey: FVMGAEOZJAGZQU-CCEZHUSRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.5, ALogP 5.04, HBA 5, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3cccc(OC)c3)ccc21
InChIKey: AEHLMDLMPZVIHK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.46, ALogP 2.01, HBA 7, HBD 1, PSA 99.4, QED 0.63
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: NKFNUDNFKYQHAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.49, ALogP 3.56, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)Nc3cccc(OC)c3)n2)cc1OCC
InChIKey: QEVITPSZBNZUJS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.44, ALogP 2.78, HBA 8, HBD 1, PSA 100.39, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4ccccn4)C3)C2)cc1
InChIKey: RDBLEXHTOJNYDY-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 3.22, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C1c2ccccc2-c2onc3c(N4CCN(C5CCCCC5)CC4)cc(NCCO)c1c23
InChIKey: GMEIQPLXSIDXJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.9, HBA 7, HBD 2, PSA 81.84, QED 0.48
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1OC
InChIKey: GFVSIRACKKHDAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.39, ALogP 2.35, HBA 5, HBD 2, PSA 97.49, QED 0.73
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: NEWJCTCRVUBZNM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 0.96, HBA 8, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CSCCC1NC2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: LYQARSBUUHENRK-IZCOPSDLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.99, ALogP 3.06, HBA 5, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(S(=O)(=O)c4ccccc4)cnc23)cc1
InChIKey: CMFIWKCNIQMHCH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.43, ALogP 2.82, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2OC)C(Cl)(Cl)Cl)cc1
InChIKey: RRSRBHCVBHVKSV-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 490.84, ALogP 4.85, HBA 4, HBD 3, PSA 71.95, QED 0.21
Compound (SMILES): Oc1nc(Nc2ccccn2)cc2ccccc12
InChIKey: HHZRFWPJLIXTAE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CC1=CCC(COC(=O)Nc2ccccc2)CC1
InChIKey: HRTFFVMHRZLMMS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.32, ALogP 3.98, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(C)C(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1
InChIKey: ABXDMCJXFUNBAS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.47, ALogP 2.72, HBA 6, HBD 1, PSA 69.56, QED 0.8
Compound (SMILES): COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1)OC
InChIKey: CNFMQRQCIJHJNG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7606 nM (pChEMBL 5.119999885559082)
Descriptors: MW 431.36, ALogP 3.52, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCCCCC1
InChIKey: NWUJGKZBBHFVLS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.67, ALogP 3.06, HBA 3, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1
InChIKey: NBPIVZCAUUWNER-DWRJGLHPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)c(F)c3)nc3cncnc32)c1
InChIKey: GERVZTFTTCWWIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.35, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(O)c1Cc1ccccc1
InChIKey: DWBQJSBHIORAJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.4, ALogP 4.31, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: HAFGRFNXOHNRNL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.45, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.37
Compound (SMILES): O=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2N1
InChIKey: TWQVLHYNRXFJLF-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 436.86, ALogP 4.59, HBA 4, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCOCC3)sc21
InChIKey: GLIJECMQIQKGBS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 3.18, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(NCCCNc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIKey: IIFXJAQENNZBAT-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 291.23, ALogP 2.08, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)nc2ccccc12
InChIKey: VXEOVLOPEUFQBB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.42, ALogP 4.58, HBA 4, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2nc1O
InChIKey: HULVQJORACSXAQ-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 491.6, ALogP 3.16, HBA 10, HBD 1, PSA 105.57, QED 0.36
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2Cl)N3)c1
InChIKey: RUXAXBFFITZOHJ-DFIYOIEZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.99, ALogP 5.98, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): O=C(c1cc2cc(Br)ccc2o1)N1CCCC1
InChIKey: BEUHDMGZDANHCS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.15, ALogP 3.43, HBA 2, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1OC
InChIKey: IQYTZPMILDRGPD-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 407.47, ALogP 3.74, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): CC(C)OCCOc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: CQVHTRQSNKZBCC-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 314.34, ALogP 3.86, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(NC2CC2)ncn1
InChIKey: OCFVWDLBFQUDKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.36, ALogP 2.78, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): S=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1
InChIKey: CSGDPWMBRJTAGS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.4, ALogP 2.06, HBA 4, HBD 1, PSA 44.79, QED 0.87
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccco1
InChIKey: CURAOQJHNJLYGZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.25, ALogP 3.42, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CS(=O)(=O)O.Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1
InChIKey: PVUYTBQAVAYLDE-ZOWNYOTGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: DKAGYOSZIJCFLT-XNTDXEJSSA-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 399.5, ALogP 5.14, HBA 6, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): CO/N=C\c1ccc(C(=O)N2[C@H](c3ccc(C)cc3)[C@@H](C)CC[C@H]2C(=O)OC)cc1
InChIKey: OZSVQEHRFCDQKU-YIRLKUEWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.5, ALogP 4.13, HBA 5, HBD 0, PSA 68.2, QED 0.42
Compound (SMILES): COC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: CPUHGNDDKKRFAR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.89, ALogP 3.75, HBA 7, HBD 0, PSA 52.08, QED 0.59
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: RKTAVQJMPBYOOQ-VBOOUTDYSA-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 532.6, ALogP 4.8, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: CULSAAANTMTVNI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.46, ALogP 3.9, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)o1
InChIKey: YRKAJCPZVCIZEW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.72, ALogP 3.1, HBA 4, HBD 0, PSA 58.95, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1nnc(S)s1)S(=O)(=O)c1cccc2cccnc12
InChIKey: ZIBPXXPCKBUYLU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 395.49, ALogP 1.63, HBA 8, HBD 2, PSA 105.15, QED 0.5
Compound (SMILES): N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1
InChIKey: SILRXERXOYEGDE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.61, ALogP 3.49, HBA 5, HBD 2, PSA 84.3, QED 0.37
Compound (SMILES): Oc1cnn(-c2ccccc2)c1
InChIKey: PAIIFXHEHLRVNC-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): CCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1
InChIKey: QSASZDOECGNOLZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.43, ALogP 1.77, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1nsc(-c2ccccc2)n1
InChIKey: HEZFVZZTHXEKJK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(OC)cc4)ccc3n2C(C)C)CC1
InChIKey: XUVOEKZZGXXJJI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 479.58, ALogP 4.15, HBA 7, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIKey: ANPDPFTYZFBREO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.47, ALogP 2.5, HBA 8, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CN(C)CC1c2ccccc2CSc2ccccc21.Cl
InChIKey: NGGLAOUIXGGBFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.41, ALogP 3.99, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccccc1C(=O)OC
InChIKey: XSMUAAHGNWAWMO-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 308.4, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): Cc1cccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)c1.Cl
InChIKey: JKGZKWVMKCYRBG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: KIADRUUKZYUBJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.39, ALogP 3.33, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCCC1
InChIKey: LJIQJJVIEDLDCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 3.95, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: PXABABPKHDMQPP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 497.55, ALogP 5.03, HBA 7, HBD 1, PSA 97.8, QED 0.31
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)cn1
InChIKey: PHXANJVXJQQMHT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(CCSC)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIKey: YGZICXHXLWTFPR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.64, ALogP 2.2, HBA 7, HBD 1, PSA 91.31, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: XBGDBHGCHZEAEH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.48, ALogP 3.39, HBA 6, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: YSIUMUIOXPZLTP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)sc2nc(-c3ccccc3)cn12
InChIKey: IXRVOAYFKBIZKI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.41, ALogP 2.84, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(C(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: AMUICTNOQMUHHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.61, ALogP 5.8, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1
InChIKey: GUNLMFXHJRNSJZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.46, ALogP 2.35, HBA 6, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): COc1ccccc1N
InChIKey: VMPITZXILSNTON-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C
InChIKey: NLTAPVVYKCEZDS-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 339.4, ALogP 3.83, HBA 6, HBD 0, PSA 70.15, QED 0.61
Compound (SMILES): O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YYFWSLAOKLGGFW-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 342.83, ALogP 2.74, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccccc1C(C)C
InChIKey: XWMOSCSMYMNAND-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.47, ALogP 4.8, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Fc1ccccc1Cc1noc(CN2CCC(OCc3cccnc3)CC2)n1
InChIKey: YTRQLJZVVUVRME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.44, ALogP 3.38, HBA 6, HBD 0, PSA 64.28, QED 0.62
Compound (SMILES): C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1
InChIKey: YGKXCLDSTQPVSC-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 457.61, ALogP 4.37, HBA 9, HBD 1, PSA 85.84, QED 0.28
Compound (SMILES): CCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1
InChIKey: TWBVYHCPGSIMQM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.46, ALogP 2.74, HBA 3, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): CCCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21
InChIKey: HJUZQYJAKLVYKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.29, ALogP 4.31, HBA 2, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1
InChIKey: AXBIALVJPYXKJH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.41, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=c1nc2n(c3c1oc1ccccc13)Cc1ccccc1-2
InChIKey: NLYAPISIRYMUHU-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 274.28, ALogP 3.17, HBA 4, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: OUHDNMKXFLABLF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 4.31, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1
InChIKey: NIVVPIQJPNSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.27, ALogP 2.26, HBA 4, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1OC
InChIKey: BYDLFROSZXHRPY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.87, ALogP 5.35, HBA 5, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIKey: COXCBWOJSMPVTM-YGKHEXJFSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 688.82, ALogP 7.65, HBA 8, HBD 0, PSA 95.89, QED 0.07