lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN=C(S)Nc1ccc2nsnc2c1
InChIKey: BQLHAWIOVUHDQD-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 268.37, ALogP 2.04, HBA 5, HBD 2, PSA 59.4, QED 0.39
Compound (SMILES): COC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1
InChIKey: AEEDXTWPOCGUJW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.4, ALogP 2.19, HBA 8, HBD 1, PSA 99.25, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIKey: WFQHGQHFDXVPQD-NTCAYCPXSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3260 nM (pChEMBL 5.486999988555908)
Descriptors: MW 374.44, ALogP 4.34, HBA 4, HBD 1, PSA 72.19, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC
InChIKey: VIAFJBLOUFDVOS-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 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): Cc1cc(OCCCC(=O)N2CCCCC2)cc(C)c1Cl
InChIKey: HICOAXXLFFQXGK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.84, ALogP 4.13, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIKey: UUDPPZKCOPRNFY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.49, ALogP 2.8, HBA 6, HBD 2, PSA 113.77, QED 0.63
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KEFWKNLZHYIESM-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 372.47, ALogP 2.54, HBA 7, HBD 0, PSA 80.29, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1
InChIKey: QFPOHLPCXPZHII-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.46, ALogP 1.75, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)NC1CC1
InChIKey: CAXSLJHONJGIAC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 3.04, HBA 7, HBD 2, PSA 84.98, QED 0.54
Compound (SMILES): Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1
InChIKey: IKKGAMCUKQOJMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.41, ALogP 3.61, HBA 6, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccc(Cl)cc1
InChIKey: YYMKVZDPEVQRDY-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 414.87, ALogP 4.29, HBA 6, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Br
InChIKey: IHJRGLJPMFWIJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.13, ALogP 4.72, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Oc1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: IRTGKTQKAKFVCV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.31, ALogP 3.56, HBA 2, HBD 3, PSA 44.62, QED 0.34
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3ccc(F)cc3)CC1)OCO2
InChIKey: ZMVPNZXRHDGRRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.42, ALogP 2.52, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.c1cc2nc(C34CC5CC(CC(C5)C3)C4)nc-2c[nH]1
InChIKey: HYJLBYLTLKIIIH-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 253.35, ALogP 3.38, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): NC(=NOC(=O)Nc1ccccc1)c1ncc([N+](=O)[O-])s1
InChIKey: XVAQIIOXHSXZBX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.29, ALogP 1.92, HBA 7, HBD 2, PSA 132.74, QED 0.29
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4C3=O)c2C)cc1
InChIKey: MZMWOADTLNTSQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 3.58, HBA 5, HBD 0, PSA 68.61, QED 0.49
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCc1ccco1
InChIKey: MTPPGLMAUZUDJY-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 296.33, ALogP 2.22, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: FAJDCVAKYCNQSZ-IBGZPJMESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.39, ALogP 4.83, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3C2=O)n1
InChIKey: YOGFVGBUYIWYKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.31, ALogP 1.63, HBA 6, HBD 0, PSA 90.19, QED 0.49
Compound (SMILES): Cc1ncc(N=Nc2ccccc2)c(-c2ccccc2)n1
InChIKey: HZUOAIKKERTFQU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.33, ALogP 4.87, HBA 4, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): Cc1cc(Br)ccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIKey: JKPCDQDRFZGLQX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.33, ALogP 4.62, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: DVMQPRYXQFNDLM-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 275.38, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(/C(=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: DFXBECUFRBOWLA-JXAWBTAJSA-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 358.83, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): CC(NC(=O)c1sc2ccccc2c1Cl)C1CCCO1
InChIKey: ZPOLVNPAJUQHAV-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 309.82, ALogP 3.85, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1ccc(N2C(=O)C3Sc4nc(O)sc4C(c4ccccc4)C3C2=O)cc1
InChIKey: ATNNANFIEIMDFG-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 408.5, ALogP 3.95, HBA 6, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): CC(C)c1nc2ccccn2c1NC1CCCCC1
InChIKey: YNRUIOVNDGBVOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.38, ALogP 4.2, HBA 3, HBD 1, PSA 29.33, QED 0.89
Compound (SMILES): Fc1ccc(NC(=S)NNC(=S)Nc2ccccc2)cc1
InChIKey: IUTSQBNYPSYYHI-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 218.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.42, ALogP 3.01, HBA 2, HBD 4, PSA 48.12, QED 0.5
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccn4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: SDCNTJIRRUHQPY-UHFFFAOYSA-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: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 5516.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 432.48, ALogP 5.19, HBA 6, HBD 1, PSA 73.02, QED 0.42
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: ZKFFYFQIUVCSBM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 477.47, ALogP 4.61, HBA 4, HBD 3, PSA 68.87, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1
InChIKey: SXPJWROCUJCVRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.26, ALogP 0.2, HBA 6, HBD 0, PSA 97.73, QED 0.47
Compound (SMILES): CC(C)CC(=O)NCCCCc1ccccc1
InChIKey: FYVCBBQXKLQTHA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 233.35, ALogP 3.17, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CC
InChIKey: VCAVAURZPNANDQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c(OC)c1
InChIKey: LMDMYTXTRPLZFS-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 395.46, ALogP 3.38, HBA 6, HBD 1, PSA 76.83, QED 0.69
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc12.Cl
InChIKey: QOMRIVPGIOBFKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.54, ALogP 3.19, HBA 6, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): Cc1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C
InChIKey: OMSYEYWFKJFVGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.46, ALogP 0.59, HBA 10, HBD 1, PSA 117.8, QED 0.48
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1cccnc1
InChIKey: AYHUJWIXFKLPAH-PTNGSMBKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.5, ALogP 2.13, HBA 6, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2CC[C@@H]3[C@H]4C[C@@H]([N+]5(C)CCCCC5)[C@@H](OC(C)=O)[C@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-PGBQJWJASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): CS(=O)(=O)C(C#N)Cc1cccn1S(=O)(=O)c1ccccc1
InChIKey: UZMTYUHYZMVHKE-UHFFFAOYSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.41, ALogP 1.2, HBA 6, HBD 0, PSA 97, QED 0.82
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@H]23)cc1
InChIKey: IEMSGABXZLHNEK-IXLQQUALSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.6, ALogP 2.79, HBA 8, HBD 3, PSA 137.76, QED 0.38
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2nsnc2c1
InChIKey: IMRMESCFQPEPOQ-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 274.31, ALogP 2.61, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CN1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIKey: NKUVQDPCXUNMAB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.49, ALogP 3.75, HBA 3, HBD 0, PSA 11.41, QED 0.65
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1
InChIKey: JLSPHXBIJPNTHG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.59, ALogP 4.5, HBA 8, HBD 0, PSA 89.98, QED 0.42
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WWOQNJVDQYBSQU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.33, ALogP 3.08, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccco1
InChIKey: ONRVNVUBLCUDQB-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 407.42, ALogP 4.55, HBA 5, HBD 1, PSA 68.02, QED 0.48
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)CCc3ccccc3)nc12.Cl
InChIKey: YJIXJXUTSFUNGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.55, ALogP 4.52, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): COc1cc(C=NNC(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FDFLHMFRGAUQNQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.43, ALogP 3.09, HBA 8, HBD 3, PSA 152.39, QED 0.25
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: GUCUORSUHTZMBW-YBFXNURJSA-N
Target: Acylamino-acid-releasing enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P13798
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: APEH Assay Panel member description: Inhibition of N-acylaminoacyl-peptide hydrolase (APEH) (anti-target)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.45, ALogP 3.11, HBA 8, HBD 0, PSA 140.14, QED 0.24
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1
InChIKey: ZBDFEKPJTUEGCA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 819.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.59, ALogP 3.88, HBA 7, HBD 0, PSA 75.63, QED 0.44
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: WIBSXUXTUGNWKG-ISKFKSNPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.49, ALogP 4.05, HBA 6, HBD 0, PSA 71.44, QED 0.6
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JIRGMCNPEXZBHX-OVCLIPMQSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.43, ALogP 5.93, HBA 5, HBD 0, PSA 51.96, QED 0.33
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1
InChIKey: KQHRWHSAAATQIT-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 475.55, ALogP 3.06, HBA 9, HBD 0, PSA 83.52, QED 0.44
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1Cc1ccccc1
InChIKey: UBQIDULFRBONEX-UHFFFAOYSA-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 = 1987.2 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.54, ALogP 4.34, HBA 2, HBD 0, PSA 8.29, QED 0.29
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(C#N)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: KUDNLFVMHPGYMU-UHFFFAOYSA-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: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 4382 nM (pChEMBL 5.360000133514404)
Descriptors: MW 456.51, ALogP 5.67, HBA 6, HBD 1, PSA 83.92, QED 0.37
Compound (SMILES): O=C(NCc1ccco1)c1ccc(-c2ccccc2Cl)o1
InChIKey: WWHMZKZGEKLXSX-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 301.73, ALogP 4.12, HBA 3, HBD 1, PSA 55.38, QED 0.79
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1
InChIKey: RMMHLRDVTVYFEJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.42, ALogP 4.19, HBA 4, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CC(=O)NC1C(OC2OC(CC(O)C3OC([N+]4=CCC(=O)NC4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCC(C)C)OC(CO)C(O)C1O
InChIKey: YBMLDQPRJCNYOE-ACCUITESSA-O
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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 817.91, ALogP -2.87, HBA 16, HBD 11, PSA 306.14, QED 0.04
Compound (SMILES): O=C1CCCC2=C1C1(CCC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: MQBNDSMQUYESIY-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 18818.1 nM (pChEMBL 4.71999979019165)
Descriptors: MW 322.37, ALogP 3.13, HBA 6, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: HNVUPBPJIZBPTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.92, ALogP 4.27, HBA 5, HBD 2, PSA 101.05, QED 0.45
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: IWXITTRIZWWEQP-HJWRWDBZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.85, ALogP 3.25, HBA 4, HBD 2, PSA 72.88, QED 0.77
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3sccc3C)C2)cc(OC)c1O
InChIKey: IKPVANNOXCFOFT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.49, ALogP 3.87, HBA 6, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CCCCc1c(O)nc2ccccc2c1O
InChIKey: ICDTXYOXZYXZKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.27, ALogP 2.99, HBA 3, HBD 2, PSA 53.35, QED 0.83
Compound (SMILES): O=C(c1cccnc1)c1cc2ccccc2[nH]1
InChIKey: ZCHZHQMOGWAOGA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): N#CC1=C(N)OC2=C(CC/C2=C\c2ccc(F)cc2)C1c1ccc(F)cc1
InChIKey: XXERBGQKCAJRJV-RVDMUPIBSA-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 362.38, ALogP 4.9, HBA 3, HBD 1, PSA 59.04, QED 0.83
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCN(CC)CC)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BFUSLBQAPFZGJE-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.62, ALogP 5.76, HBA 3, HBD 0, PSA 25.58, QED 0.36
Compound (SMILES): C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
InChIKey: JIWUESGGKYLPPG-PSWAGMNNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CC[N+](CC)(CC)COc1ccc(/C=C\c2ccccc2)cc1
InChIKey: QXMGSJSQHWXUQG-SEYXRHQNSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.46, ALogP 5.07, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: UWGCDDLVEYVRRG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 819.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 508.63, ALogP 4.05, HBA 8, HBD 0, PSA 92.7, QED 0.36
Compound (SMILES): Cc1csc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: ISAUGXWKBPULRV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.4, ALogP 2.84, HBA 5, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: SULZVUVERDTJOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.52, ALogP 4.23, HBA 5, HBD 1, PSA 85.24, QED 0.48
Compound (SMILES): NC(=NOC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: AMNFPRKGDZATTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.33, ALogP 2.73, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C1(C(=O)O)CCC3(C)C1(C)C
InChIKey: OVYNUABZJBLWSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 3.66, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccc4nonc4c3)CC2)cc1
InChIKey: DSCGTFMDAAXAES-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 3.52, HBA 8, HBD 1, PSA 98.31, QED 0.5
Compound (SMILES): Cc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1
InChIKey: HHQHGWZZWYVUBK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.57, ALogP 5.33, HBA 6, HBD 2, PSA 87.68, QED 0.38
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCc2ccc(C(=O)OC)o2)s1
InChIKey: QNAHAJLNYDKRBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.47, ALogP 4.35, HBA 9, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123
InChIKey: LSUIUPJIUWTGGE-LRQRDZAKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.5, ALogP 3.02, HBA 6, HBD 0, PSA 62.22, QED 0.69
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCNCC1
InChIKey: JLVLNPGKFHWCCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCc1ccccn1
InChIKey: JCTRYPXONXQKTL-LTRPCDOLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6970 nM (pChEMBL 5.1570000648498535)
Descriptors: MW 677.85, ALogP 5.62, HBA 6, HBD 2, PSA 120.77, QED 0.23
Compound (SMILES): COCCn1c(C)cc(/C=C2\NC(=S)N(C)C2=O)c1C
InChIKey: KCDALZHGHWBPNN-WQLSENKSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.39, ALogP 1.44, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: RDQPGXJOUZSIHR-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 421.95, ALogP 3.71, HBA 5, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: ARBNYEJGGHGLPK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.31, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): OCc1cnc(S)n1CCOc1cccc(C(F)(F)F)c1
InChIKey: GAZPNJRIGPWEQC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.32, ALogP 2.76, HBA 5, HBD 2, PSA 47.28, QED 0.83
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
InChIKey: LYMQXPZOSBGBAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.34, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC[C@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CC(C)C)NC(=O)OC(C)(C)C)nn1
InChIKey: KSHPXVRCJOJXRV-YMISUZCDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 536.72, ALogP 4.56, HBA 8, HBD 1, PSA 118.89, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: RZCSCPDRQGRFQN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3200.1 nM (pChEMBL 5.5)
Descriptors: MW 481.56, ALogP 3.78, HBA 8, HBD 0, PSA 109.54, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: RCJRBWAPCJYWLY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2528.8 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.56, ALogP 4.89, HBA 6, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCCc2ccccc21
InChIKey: OCCGECUUUGBYNI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.48, ALogP 5.48, HBA 3, HBD 0, PSA 25.24, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC
InChIKey: VAVAUBPUWOSJHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.45, ALogP 3.69, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): O=C(NCc1nnc(SC/C=C/c2ccccc2)o1)c1ccco1
InChIKey: IEMYTNHCBYWLFU-VMPITWQZSA-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 341.39, ALogP 3.4, HBA 6, HBD 1, PSA 81.16, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-]
InChIKey: GSIJBYRNIPLRPN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 379.4, ALogP 0.9, HBA 8, HBD 0, PSA 118.77, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(C3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIKey: NKVQWTBIMWJHBV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 453.52, ALogP 1.63, HBA 8, HBD 0, PSA 127.13, QED 0.36