lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Structural maintenance of chromosomes protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14683
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Structural maintenance of chromosomes protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95347
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Signal recognition particle receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P08240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: FMGQSNGHLIFPAY-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 14606 nM (pChEMBL 4.829999923706055)
Descriptors: MW 423.54, ALogP 3.49, HBA 6, HBD 1, PSA 75.43, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIKey: VWLAXRKXUAJELW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.61, ALogP 3.74, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): CCN1CCN(CCCCOc2ccccc2F)CC1.O=C(O)C(=O)O
InChIKey: AKPWYDZONWUKIL-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 280.39, ALogP 2.62, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(OC(=O)COc2ccc(Br)cc2)c1
InChIKey: GTYBXIQRUMPZRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.2, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3)cc1OC
InChIKey: IDJTUTAQRXFNTC-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 559.09, ALogP 6.64, HBA 5, HBD 1, PSA 67.87, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIKey: HCCPEBRLIJINSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.4, ALogP 2.61, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): Cc1ccc(C2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc1
InChIKey: JMYSUFKPMUIMNU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.51, ALogP 4.02, HBA 5, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1
InChIKey: YJIFWLHVSPRMJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.54, ALogP 4.79, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)OC
InChIKey: KPYSXVDPYCPICV-PMXMSFGQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.53, ALogP 2.89, HBA 9, HBD 1, PSA 108.06, QED 0.22
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3cccnc3)n2N)c1
InChIKey: YDSNNWLDMHNDOY-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 311.41, ALogP 2.96, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): COc1ccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)cc1
InChIKey: VUCCFHNDGHNHRO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.35, ALogP 3.39, HBA 4, HBD 1, PSA 59.91, QED 0.63
Compound (SMILES): C[C@]12CS(=O)(=O)C[C@H]1SC(=S)N2c1ccccc1
InChIKey: FIIWHQCDYPZZLN-PWSUYJOCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.44, ALogP 2.08, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1[nH]nc2c1CC(c1ccccc1)CC2
InChIKey: SSKHPVNGTNMXFG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 323.44, ALogP 3.74, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=C(CCc1ccccc1)NCCC1=CCCCC1
InChIKey: YNWNMWRXPSUTSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.38, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIKey: GCYMSTSUDVIZKP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.88, ALogP 3.66, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): COc1cccc(-c2nnc(SCCC(=O)O)n2C)c1
InChIKey: YSUCZRYMRDLDAT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.35, ALogP 2.06, HBA 6, HBD 1, PSA 77.24, QED 0.82
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: WDIIFPDCOWEMHA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 441.53, ALogP 3.24, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@@H]3CC[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1
InChIKey: VDPZWZQYLKBPCR-LBEVFMGQSA-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 526.59, ALogP 4.31, HBA 7, HBD 2, PSA 108.66, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2ccc(=O)oc2)cc1
InChIKey: ANBAZUFMYNLSMG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11547.21 nM (pChEMBL 4.940000057220459)
Descriptors: MW 245.23, ALogP 1.9, HBA 4, HBD 1, PSA 68.54, QED 0.9
Compound (SMILES): CC(=O)O.c1ccc2c(c1)NC1(CCCCCC1)n1c-2nc2ccccc21
InChIKey: PEYBMXTYDKHNAZ-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 303.41, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)c1
InChIKey: GQTJYGPIGOAYQD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.4, ALogP 3.07, HBA 4, HBD 3, PSA 79.46, QED 0.8
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCC4)c(OC)c1
InChIKey: SSTASOQUQMQTKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.52, ALogP 3.77, HBA 7, HBD 0, PSA 62.46, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)c(OC)c1
InChIKey: IAPPMKXSORVYMI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 520.37, ALogP 5.39, HBA 7, HBD 1, PSA 92.32, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(CNc2ccc(Br)cn2)cc1
InChIKey: YKJWAZAPTHMAIX-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 334.26, ALogP 4.3, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCCOc1ccccc1
InChIKey: UQBMHYREWDMIHR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 257.29, ALogP 3.31, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C1CCCO1
InChIKey: KVUCOUVPFWSUGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.81, ALogP 2.9, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1
InChIKey: JFQNXINPEZTXLT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.44, ALogP 1.41, HBA 8, HBD 2, PSA 128.74, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3c(C)noc3C)cc2)cc1
InChIKey: OSFLXNIFMQQXCY-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 444.51, ALogP 3.55, HBA 7, HBD 0, PSA 98.94, QED 0.49
Compound (SMILES): Cc1c[nH]c(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)n1
InChIKey: YJWYKDOQQBYCQB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.47, ALogP 4.06, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VBIHWVTXYQDKDJ-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 377.42, ALogP 2.49, HBA 6, HBD 0, PSA 93.89, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1Cl
InChIKey: CFXWNJUYXZQOSR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.8, ALogP 3.98, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OC
InChIKey: QTFQCDANMJWDAG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 360.45, ALogP 2.15, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CC(C)NC(=O)c1nn(C)c2ccccc12
InChIKey: KQXPXBSGDFMCNL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.27, ALogP 1.71, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): COC(=O)c1sc2ncccc2c1OCc1c(Cl)cccc1Cl
InChIKey: FVHTYYYQIWSZCK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.24, ALogP 4.97, HBA 5, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2NC1=O
InChIKey: CUGYRXXQXRXBQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.01, ALogP 3.81, HBA 5, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): Cc1ccc(OCCNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIKey: SRWXYRQCHVVJQW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.43, ALogP 2.85, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2cccc(F)c2)c(OC)c1
InChIKey: RINJYASOPPGQJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.38, ALogP 3.62, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1
InChIKey: ZRYKGGKSLXRCGO-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 372.68, ALogP 4.24, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3ccccc3OC)nn2)s1
InChIKey: WCTNSVBVDHJDFE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.49, ALogP 3.3, HBA 8, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1
InChIKey: GQCBPFBPWAHMAR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 394.5, ALogP 1.56, HBA 4, HBD 1, PSA 90.03, QED 0.84
Compound (SMILES): Nc1nn2c(O)cc(-c3ccccc3)nc2c1N=Nc1ccc2c(c1)OCO2
InChIKey: BFAICKCFCBOWKB-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 374.36, ALogP 3.83, HBA 9, HBD 2, PSA 119.62, QED 0.53
Compound (SMILES): O=C(NCc1cccs1)C1CCCN(c2nc3ccccc3o2)C1
InChIKey: CUXRLQKHSUDMCZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.44, ALogP 3.42, HBA 5, HBD 1, PSA 58.37, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1Cl
InChIKey: LDFSCBXLNJWRNA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.97, ALogP 4.12, HBA 4, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIKey: DMRVYCVJAMJAHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 3.91, HBA 4, HBD 3, PSA 83.37, QED 0.61
Compound (SMILES): Cc1cc(C)n2c(SCCO)nnc2n1
InChIKey: HARIWVKPDSHJOA-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 224.29, ALogP 0.83, HBA 6, HBD 1, PSA 63.31, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(c3cccc([N+](=O)[O-])c3)CN2)cc1
InChIKey: MFYMWRVSAZEVBW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.44, ALogP 1.21, HBA 8, HBD 3, PSA 146.04, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3nc2O)cc1
InChIKey: TZGPFLLRKISVOG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.62, ALogP 3.77, HBA 6, HBD 1, PSA 100.04, QED 0.48
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: MNMHNWSFUSLJBT-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.8, ALogP 2.89, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1cc2ccc(C)cc2nc1Cl
InChIKey: LOBDCTATYQZJON-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 353.81, ALogP 4.49, HBA 4, HBD 0, PSA 58.7, QED 0.64
Compound (SMILES): CCCOC(=O)c1c(N)sc2c1CCC2
InChIKey: CYWIEOWOBJPEMV-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 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.8
Compound (SMILES): CCOc1ccc2oc(C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1
InChIKey: AEYBWLMSPNXJBG-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 380.44, ALogP 4.23, HBA 5, HBD 1, PSA 63.94, QED 0.72
Compound (SMILES): Cc1c(Cl)cccc1N=C(N)N=C(N)N
InChIKey: ADAYMJIUZHEBPP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 225.68, ALogP 0.87, HBA 1, HBD 3, PSA 102.78, QED 0.49
Compound (SMILES): O=C1CN(C(=O)c2ccc(Cl)nc2)c2ccccc2N1
InChIKey: ORDQLBPVTDBSTI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.71, ALogP 2.33, HBA 3, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: PHVAJIVVGPFZCI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.45, ALogP 2.86, HBA 4, HBD 1, PSA 85.61, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC
InChIKey: QYSOXYQBOXCNPM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.42, ALogP 3.47, HBA 6, HBD 1, PSA 90.66, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)C1CC(=O)OC1c1ccccc1
InChIKey: RISIRWDRBBDOPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 2.94, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cccs1
InChIKey: GASCYZSPDFKMTM-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 276.32, ALogP 3.18, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-VULZFCBJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21
InChIKey: JNCIAHUGNMSHOQ-YPKPFQOOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.48, ALogP 2.66, HBA 5, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(Cc1nccs1)C2
InChIKey: IZHCQDBRKBFJOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.41, ALogP 1.21, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2)cc1
InChIKey: UJDZRORFHYYPJG-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 319.34, ALogP 2.23, HBA 5, HBD 1, PSA 89.54, QED 0.67
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccc(Cl)cc1
InChIKey: HRQYLXSVNNZTOI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.92, ALogP 4.46, HBA 5, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)c(C)c2)cc1
InChIKey: KEHMMJMTDZDVPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.48, ALogP 4.01, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cnnn2)CC1
InChIKey: COJQAYVADGPWDL-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 399.5, ALogP 2.26, HBA 7, HBD 0, PSA 90.21, QED 0.6
Compound (SMILES): O=C(CN1CCc2ccccc21)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O
InChIKey: FVHCIRAZTLJTJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.85, ALogP 1.61, HBA 4, HBD 1, PSA 72.96, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)NC(C)C
InChIKey: ZDHYEKOSZVTQCT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 2.87, HBA 3, HBD 3, PSA 83.22, QED 0.76
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: RTGOTBVJWTTXAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.37, ALogP 1.58, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Oc2ccccc2)c1
InChIKey: JYLOVBIKEYPSER-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.31, ALogP 2.87, HBA 6, HBD 1, PSA 90.93, QED 0.87
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1
InChIKey: MGVCQCUWNGZIAD-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 513.65, ALogP 3.19, HBA 8, HBD 3, PSA 140.64, QED 0.42
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1
InChIKey: VXJANQWVQHNBGT-SDNWHVSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.43, ALogP 5.29, HBA 5, HBD 1, PSA 71.08, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1
InChIKey: BZYGSSOTQLPQLM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.45, ALogP 3.89, HBA 6, HBD 1, PSA 69.68, QED 0.68
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: WKYZMNOJOJAKAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.32, ALogP 2.28, HBA 7, HBD 2, PSA 136.45, QED 0.39
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1
InChIKey: MMIZBCBNCWHLIM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 381.46, ALogP 3.27, HBA 7, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc[nH]n2)o1
InChIKey: DICJXPWWJZEDCX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 179.14, ALogP 1.58, HBA 4, HBD 1, PSA 84.96, QED 0.56
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: LFNGTURJUBBLDR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 351.87, ALogP 3.99, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cc1
InChIKey: YXIUASJWPWREKH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.3, ALogP 5.44, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CCn1c(NCCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2
InChIKey: AORQFQRMBKGVPL-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 341.46, ALogP 2.95, HBA 5, HBD 2, PSA 67.15, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(F)c4)sc3n2)c1
InChIKey: OLVKCMZBCLYBDW-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 407.47, ALogP 5.25, HBA 5, HBD 2, PSA 77.24, QED 0.48
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1
InChIKey: YVQNBLWACFSIFJ-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 361.35, ALogP 4.92, HBA 5, HBD 0, PSA 62.71, QED 0.62