lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-]
InChIKey: RGELYJOQVZPREK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.34, ALogP -0.14, HBA 7, HBD 1, PSA 102.53, QED 0.58
Compound (SMILES): CN(CC(=O)N1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: DEEVDZRETLGEQN-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 367.25, ALogP 1.47, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SWYUTQLARGBMCC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3070 nM (pChEMBL 5.513000011444092)
Descriptors: MW 414.52, ALogP 3.44, HBA 4, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): Cc1cc(NCCCOC(C)C)n2c(nc3ccccc32)c1C#N
InChIKey: WWKKTYGTDVEQEK-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 322.41, ALogP 3.89, HBA 5, HBD 1, PSA 62.35, QED 0.7
Compound (SMILES): Cc1ccc2oc(N)c(C=O)c(=O)c2c1
InChIKey: ZUOLPKRXZRWAFV-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 203.2, ALogP 1.5, HBA 4, HBD 1, PSA 73.3, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1OC
InChIKey: CJLHZQGCGMYBNT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 330.41, ALogP 2.51, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1ccccc1Br
InChIKey: FZTWXNXEYZGVFO-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 340.22, ALogP 4.78, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1
InChIKey: FVWJAUCMVNZKOE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 564.43, ALogP 4.79, HBA 6, HBD 2, PSA 110.8, QED 0.22
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIKey: MRBYPBJHVJZLNN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.86, ALogP 2.49, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): COc1cc(OC)c(OC)cc1CNCCNC(=O)c1ccco1
InChIKey: LHXRIYMRVQLMQD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.37, ALogP 1.82, HBA 6, HBD 2, PSA 81.96, QED 0.68
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)NCc1ccco1
InChIKey: HLRNIQDTJHUKJW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.9, ALogP 4.77, HBA 4, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): CCOc1ccccc1NC(=O)C1C2CCC3C(CCC21)C3(Cl)Cl
InChIKey: DZBNRLJJOLPANB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.3, ALogP 4.88, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIKey: GSNNWCVFRNINCY-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 487.54, ALogP 4.29, HBA 7, HBD 0, PSA 106.53, QED 0.28
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1
InChIKey: NMNIMKUYTUNYPI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.14, HBA 5, HBD 1, PSA 81.04, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCNCC1
InChIKey: CKVKEBVACPUEIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.75, ALogP 0.93, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCOc1cc(CN2CCN(C(=O)c3ccco3)CC2)ccc1OC
InChIKey: JATMPZCAMODSSH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.41, ALogP 2.64, HBA 5, HBD 0, PSA 55.15, QED 0.81
Compound (SMILES): c1ccc(CN2CC[C@@H](CNc3ncnc4ccccc34)C2)cc1
InChIKey: UDUVTWVITKQZKA-KRWDZBQOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.42, ALogP 3.56, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1
InChIKey: JNOUHXKPQIBVOR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.9, ALogP 4, HBA 6, HBD 2, PSA 94.48, QED 0.57
Compound (SMILES): Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c(C)c1
InChIKey: LTFAEMMVJMLDFG-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 465.58, ALogP 3.89, HBA 7, HBD 1, PSA 86.24, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c(-n2cnnn2)cc1OC
InChIKey: NFOTWEZTCHQKDO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.41, ALogP 2.86, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): Cc1nn(C)c(C(=O)NN)c1Cl
InChIKey: JZTBRQZNXALQSP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 188.62, ALogP -0.01, HBA 4, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): Cc1c(NC(=O)C2(C)CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: MDDQUFHHUWLNHY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.43, ALogP 3.39, HBA 4, HBD 1, PSA 56.03, QED 0.94
Compound (SMILES): CC1CCC(C(=O)NC(C(=O)N2CCN(c3ccccn3)CC2)C(C)C)CC1
InChIKey: MBYABQKQUVYBIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.54, ALogP 2.7, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): CC1CC(C)CN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1
InChIKey: ZIJWJVHJPPZHKS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.39, ALogP 2.04, HBA 8, HBD 1, PSA 108.77, QED 0.65
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: UMUMUFGTAGWRHA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.43, ALogP 4.18, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): CCCCCCCNC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: FRPBMOYNTLYJIF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.46, ALogP 5, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1
InChIKey: MOEQUVCKTYBKCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.56, ALogP 5.57, HBA 5, HBD 1, PSA 60.45, QED 0.36
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: ROWWNDRRIMYREO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.93, ALogP 4.2, HBA 6, HBD 0, PSA 96.61, QED 0.46
Compound (SMILES): CCOc1ccc(-n2c(S)nnc2CCc2ccccc2)cc1
InChIKey: IOXFEAUVOCCBMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.44, ALogP 3.74, HBA 5, HBD 1, PSA 39.94, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1C
InChIKey: MGLCBHATWBRYSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.49, ALogP 3.27, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CSc1ccc(CC2C(=O)Nc3ccccc32)cc1
InChIKey: WJMOMHOORXKOTC-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 269.37, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COCCN(CCOC)C(=O)c1cc2sc3ccccc3c2s1
InChIKey: YEUVBWOZBPFBGW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.48, ALogP 3.85, HBA 5, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): COc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1
InChIKey: IXIXOJZELNGWEJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.46, ALogP 5.57, HBA 7, HBD 0, PSA 74.45, QED 0.36
Compound (SMILES): CN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccn1)C21SC(=S)N(Cc2ccco2)C1=O
InChIKey: BTTANWUSMTYSJK-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.61, ALogP 3.37, HBA 7, HBD 0, PSA 69.89, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JVEUTRQQZQALLY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.45, ALogP 1.86, HBA 4, HBD 3, PSA 118.36, QED 0.71
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PKSAODJTRJMMEV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.31, ALogP 2.6, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)nc2c1
InChIKey: ISUJCQSOLFHMQB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.84, ALogP 5.64, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1
InChIKey: VUASPJWAJKVXRW-VMPITWQZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.35, ALogP 2.68, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(NCC(=O)n2c(C)c(C)c3ccccc32)cc1
InChIKey: LGOWEJFTFMIGPG-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 308.38, ALogP 4.02, HBA 4, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc2cc(C#N)c(N3CCOCC3)nc2c1
InChIKey: NEAWDGIAWXCXEP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 269.3, ALogP 1.95, HBA 5, HBD 0, PSA 58.38, QED 0.83
Compound (SMILES): CC(C)CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VEDUHBQJQOWGTL-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 400.59, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)ccc1O
InChIKey: WQANRCGOBKNGNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 39440 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.44, ALogP 3.15, HBA 5, HBD 3, PSA 96.89, QED 0.7
Compound (SMILES): CCCCCCc1nnc(N)s1
InChIKey: HCBLNSKOAPHNKQ-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 185.3, ALogP 2.24, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccco3)cc12
InChIKey: XDIYFNVKFHSGPL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.56, ALogP 4.55, HBA 6, HBD 1, PSA 80.37, QED 0.47
Compound (SMILES): O=C(Nc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIKey: CRUALRMPHFCKNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 336.18, ALogP 3.52, HBA 4, HBD 1, PSA 63.58, QED 0.93
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3
InChIKey: CDGFTOARGCEWKI-IYOUNJFTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.39, ALogP 2.27, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl
InChIKey: UBDNTYUBJLXUNN-IFLJXUKPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccncc1
InChIKey: VDOCMXPONDDKGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): O=C(NNC(=S)NCc1ccc(Cl)cc1)c1cccnc1
InChIKey: VUSBZHQCEASRGJ-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 320.81, ALogP 2.04, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccccc2)o1
InChIKey: XBGYVGZZCQDFDV-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 226.23, ALogP 2.47, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: ZZXHQRGVMREKHF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.38, ALogP 1.72, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3ccccc3Cl)nc2c1
InChIKey: MSOGYEHDULEQGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.99, ALogP 4.03, HBA 5, HBD 3, PSA 103.95, QED 0.34
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCc1cccnc1
InChIKey: JDNWJWGPYWUHGW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.33, ALogP 3.14, HBA 5, HBD 1, PSA 74.74, QED 0.78
Compound (SMILES): O=C1CC(C(=O)Nc2ncccn2)C(c2ccccc2)O1
InChIKey: QGDNUGMTWCNSPM-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 283.29, ALogP 1.72, HBA 5, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)C(C)n2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)cc1Cl
InChIKey: OKCDOSBPPDTKGC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.93, ALogP 4.67, HBA 6, HBD 1, PSA 78.15, QED 0.48
Compound (SMILES): O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCCCC1
InChIKey: MBRMOBDUCLMTMR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.4, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2Cl)cc1OCC
InChIKey: ILISNTZGVYQNTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.98, ALogP 3.56, HBA 8, HBD 1, PSA 91.16, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1
InChIKey: MTHLREPFXUFVIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.4, ALogP 3.82, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1Cn1c(SCc2ccccc2F)nc2ccncc21
InChIKey: HUYGHNAABKSNRJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.95, ALogP 6.53, HBA 6, HBD 0, PSA 56.74, QED 0.27
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(OCC)cc2s1
InChIKey: BGHFJJIGNOAGCY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.35, ALogP 2.67, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): O=C1CNC(=O)N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: IRSDUJAKHRYCFH-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 323.35, ALogP 1.71, HBA 4, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)c1cc[nH]n1)c1cccc(OC)c1
InChIKey: HHVCOJGENFOJEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.54, ALogP 4.12, HBA 5, HBD 2, PSA 96.55, QED 0.51
Compound (SMILES): c1cc(N2CCCC2)ccc1C(c1nnnn1C1CCCCC1)N1CCOCC1
InChIKey: FHSDHYWTCZJBET-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.54, ALogP 3.2, HBA 7, HBD 0, PSA 59.31, QED 0.77
Compound (SMILES): COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O
InChIKey: YQIAHEBXTRVUMS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.43, ALogP 1.67, HBA 7, HBD 1, PSA 122.72, QED 0.74
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)C1
InChIKey: FDCNQIWMRJRVJR-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 379.44, ALogP 0.93, HBA 8, HBD 0, PSA 107.28, QED 0.71
Compound (SMILES): CN1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccc(Cl)cc4)c(=O)c23)C1
InChIKey: BJRZZELOBHAQEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.04, ALogP 3.04, HBA 8, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): CCN1CCCC(OC(=O)Nc2ccccc2)C1
InChIKey: YCZFJKXCQJCNHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): c1cnc(NC2C3CC4CC(C3)CC2C4)nc1
InChIKey: NBZILZXGZSMHFY-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 229.33, ALogP 2.71, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Cc1nc(N2CCCC2)ncc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WTZGKNNAZXFIFJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.34, ALogP 3.54, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O
InChIKey: LDNNMQSMTIROCM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.92, ALogP 3.72, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): COc1cccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)c1
InChIKey: SFCNRZBSTOWTOU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.49, ALogP 4.08, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(-c4ccccc4)nc3)C2=O)cc1C
InChIKey: FKZSVBGNJWUOCD-ODLFYWEKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.42, ALogP 3.43, HBA 5, HBD 1, PSA 92.26, QED 0.54
Compound (SMILES): Cc1cccc(N(CC(=O)NCCSc2nc3ccccc3s2)S(=O)(=O)c2ccccc2)c1
InChIKey: BAHFJRRGKFKXAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.67, ALogP 4.71, HBA 6, HBD 1, PSA 79.37, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1
InChIKey: COXNDRJZODRCCW-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 466.58, ALogP 4.5, HBA 5, HBD 2, PSA 104.54, QED 0.6
Compound (SMILES): c1ccc(-c2csc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)cc1
InChIKey: XYQLZFGNBLPSGG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.52, ALogP 2.41, HBA 10, HBD 1, PSA 88.53, QED 0.66
Compound (SMILES): Clc1ccc(Cc2noc(-c3cccs3)n2)cc1
InChIKey: SDFMLCZEFMKKEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.75, ALogP 4.04, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C)nc3c(-c4ccc(F)cc4)cnn3c2N)cc1
InChIKey: OHTPSXSLYSUEHE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.38, ALogP 4.1, HBA 5, HBD 1, PSA 65.44, QED 0.61
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NVXZUKLFCQXBAS-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 429.44, ALogP 4.16, HBA 8, HBD 1, PSA 112.18, QED 0.35
Compound (SMILES): O=C1c2ccccc2-c2cccc3cccc1c23
InChIKey: HUKPVYBUJRAUAG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.27, ALogP 4.05, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)C2COc3ccccc3O2)c(OC)c1
InChIKey: MRDABISFJHYTQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.35, ALogP 2.16, HBA 5, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): Oc1c(-c2ncc(C(F)(F)F)cc2Cl)cnc2c(F)c(F)c(F)cc12
InChIKey: HGNKLVTXYITZSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.66, ALogP 5.09, HBA 3, HBD 1, PSA 46.01, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3
InChIKey: HHMPDCSHUCHRDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.47, ALogP 3.1, HBA 7, HBD 1, PSA 78.15, QED 0.53
Compound (SMILES): Cc1cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)ccc1-n1cnnn1
InChIKey: DOGZGINGGBZJKB-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 484.56, ALogP 4.4, HBA 7, HBD 1, PSA 106.15, QED 0.42
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: DLTYFSLGKCJSHY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.43, ALogP 2.4, HBA 6, HBD 2, PSA 96.97, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIKey: CUWVPDCPBIMKTB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to His-tagged human WDR5 expressed in Escherichia coli incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.41, ALogP 2.61, HBA 6, HBD 1, PSA 87.95, QED 0.64
Compound (SMILES): CCC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccccc2OC)s1
InChIKey: MNGVNASUBKMCCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.55, ALogP 3.77, HBA 8, HBD 1, PSA 76.47, QED 0.8
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1
InChIKey: JWAZZZAOESBKHF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.06, ALogP 3.53, HBA 7, HBD 0, PSA 83.47, QED 0.44
Compound (SMILES): CC(C)=NNc1nnc(Cl)c2ccccc12
InChIKey: VITACOUMSONYKS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.69, ALogP 3.09, HBA 4, HBD 1, PSA 50.17, QED 0.64
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: SVNDIBLPTQOALQ-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 448.52, ALogP 3.16, HBA 6, HBD 1, PSA 79.31, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC(C)C)ccc2N2CCOCC2)cc1
InChIKey: JHHQQIMHQKHIBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.58, ALogP 3.11, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1[C@H](C(C)=O)[C@](C)(O)C6)c23)c54
InChIKey: URTOHKHBNYPGQJ-SETSBSEESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.53, ALogP 3.32, HBA 10, HBD 3, PSA 148.82, QED 0.22
Compound (SMILES): CC(SC1CCCC1)C(=O)NC(C)(C#N)C(C)C
InChIKey: CSICWUNUZDNCIM-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 268.43, ALogP 3.11, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CC(OC(=O)Cc1nnc(O)c2ccccc12)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: USZPLLCOMDVVQI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.25, ALogP 3.76, HBA 6, HBD 2, PSA 101.41, QED 0.61