lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)/C=N/C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1
InChIKey: AHXYDZHBGZSSRS-GIJQJNRQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.75, ALogP 2.63, HBA 2, HBD 1, PSA 65.53, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIKey: IGCZMBBUSGRFMN-DEDYPNTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.54, ALogP 2.82, HBA 8, HBD 0, PSA 79.12, QED 0.52
Compound (SMILES): O=c1sc(/C=N/Nc2ccccc2)c(Cl)n1Cc1ccccc1
InChIKey: WHBTUJJOXPAIET-YBFXNURJSA-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 343.84, ALogP 4.06, HBA 5, HBD 1, PSA 46.39, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: FWGLJFPGNVJEBP-CVKSISIWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.42, ALogP 4.36, HBA 6, HBD 1, PSA 110.38, QED 0.3
Compound (SMILES): COc1ccc2cc(C(N)=O)/c(=N/c3ccc(C)cc3)oc2c1
InChIKey: KZGXMNHLQZSNPX-ZZEZOPTASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 3.08, HBA 4, HBD 1, PSA 77.82, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)cn1
InChIKey: UBNVVKHJWUESPZ-AUWJEWJLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.3, ALogP 2.12, HBA 6, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): CCCCCC(=O)N/N=C(\C)c1ccc(Cl)cc1
InChIKey: OPYPSSBAPSYFFS-LFIBNONCSA-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 266.77, ALogP 3.76, HBA 2, HBD 1, PSA 41.46, QED 0.48
Compound (SMILES): O=C(N/N=C/c1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O)c1ccccc1
InChIKey: BUZVKDATMXPFHN-MZJWZYIUSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.41, ALogP 4.22, HBA 6, HBD 2, PSA 87.86, QED 0.35
Compound (SMILES): Cc1ccc(C)c(OCC(=O)N/N=C\c2cccn2C)c1
InChIKey: KLAUMQVCYUDHTD-YVLHZVERSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.35, ALogP 2.17, HBA 4, HBD 1, PSA 55.62, QED 0.68
Compound (SMILES): CC1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1(C(=O)O)c1ccccc1
InChIKey: GZBLEGZPSIEDSO-HKWRFOASSA-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 398.38, ALogP 3.72, HBA 7, HBD 2, PSA 147.97, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)Cn2cnc([N+](=O)[O-])n2)cc1
InChIKey: BFJYBUFIKPFBSQ-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.29, ALogP 1, HBA 8, HBD 1, PSA 124.54, QED 0.48
Compound (SMILES): COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(O)n2)cc1OC
InChIKey: CLAWABVKOLLWNR-WSDLNYQXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.45, ALogP 2.65, HBA 10, HBD 2, PSA 120.21, QED 0.39
Compound (SMILES): COc1ccc2nc(Cl)c(/C=N/Nc3ccccn3)cc2c1
InChIKey: IVIKNVBGSTVNPL-VXLYETTFSA-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 312.76, ALogP 3.74, HBA 5, HBD 1, PSA 59.4, QED 0.45
Compound (SMILES): CC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1cccc(Cl)c1)C2
InChIKey: KXFHVIUHUNFZQL-HMMYKYKNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.85, ALogP 2.08, HBA 4, HBD 2, PSA 59.97, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1C)c1ccncc1
InChIKey: YRIMVCFQFFCJGO-RGVLZGJSSA-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 330.78, ALogP 2.52, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): CCCC[n+]1[cH-]/c(=N\C(=O)OC)on1
InChIKey: XYCFWFRRLXWCRJ-VQHVLOKHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 199.21, ALogP 0.15, HBA 4, HBD 0, PSA 68.57, QED 0.51
Compound (SMILES): COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12
InChIKey: JKAWOKSLICFPGG-OQLLNIDSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 0.9, HBA 9, HBD 0, PSA 87.71, QED 0.57
Compound (SMILES): C/C(CC(=O)NC(C)C)=N\NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: YQCRBTRWKOQIBI-XQNSMLJCSA-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 351.45, ALogP 3.23, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(C)C)C1c1cccc2nonc12
InChIKey: JQAWPABXYQAHHT-XDJHFCHBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 107.04, QED 0.65
Compound (SMILES): CCOP(=O)(OCC)/C(C#N)=C/c1cc(OC)ccc1OC
InChIKey: GDSIIGNRQHKXOD-GXDHUFHOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.3, ALogP 3.83, HBA 6, HBD 0, PSA 77.78, QED 0.53
Compound (SMILES): O=C(CCNc1nnc(O)nc1O)N/N=C\c1cccc(OCc2ccccc2)c1
InChIKey: RWGJDZFWRRZWJC-UUYOSTAYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.42, ALogP 1.81, HBA 9, HBD 4, PSA 141.85, QED 0.31
Compound (SMILES): C=CCN1C(=O)C(Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccco1
InChIKey: VPSUPNVJUMMGOX-YZVCZBARSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.32, ALogP 4.1, HBA 5, HBD 0, PSA 58.17, QED 0.4
Compound (SMILES): CCN1/C(=N/c2ccc(Cl)cc2)SC/C1=C\C(=O)OC
InChIKey: UJMDXQPHEXNXDI-HFVHOCQTSA-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 310.81, ALogP 3.45, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1cccc(F)c1)c1ccc2c(c1)CCCC2
InChIKey: OSZKYDKJQXRRBX-OYKKKHCWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 2.97, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Fc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1
InChIKey: WQYPMYJVELQOSF-MHWRWJLKSA-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 282.28, ALogP 2.25, HBA 6, HBD 1, PSA 67.99, QED 0.59
Compound (SMILES): COc1ccc(/C=N/c2cccc3ncccc23)cc1
InChIKey: GBVCKGVVBYYNTE-XDHOZWIPSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.31, ALogP 3.99, HBA 3, HBD 0, PSA 34.48, QED 0.67
Compound (SMILES): CO/N=C/C(=N\Nc1ccc(OC)cc1)C(=O)c1ccc(OC)cc1
InChIKey: WQJPVCRGQGPPGE-YKTCLATHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.37, ALogP 2.99, HBA 7, HBD 1, PSA 81.51, QED 0.45
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C(\C#N)C(=O)NC)n(-c2ccccc2)c1=O
InChIKey: VXQPNZLSNCSYGA-RVFDUHQHSA-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 357.39, ALogP -0.34, HBA 7, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): C=CCc1cccc(/C=N/n2c(C)nnc2C)c1O
InChIKey: QHERJVGZDPKCLM-OQLLNIDSSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 8192 nM (pChEMBL 5.090000152587891)
Descriptors: MW 256.31, ALogP 2.21, HBA 5, HBD 1, PSA 63.3, QED 0.67
Compound (SMILES): CCOc1ccc(/N=C2/SCCCN2C)cc1.I
InChIKey: RXTMZSKYBJPPJR-IERUDJENSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 250.37, ALogP 3.14, HBA 3, HBD 0, PSA 24.83, QED 0.82
Compound (SMILES): CC1CCCC(/C=N/c2ccc3c(c2)OCO3)=C1O
InChIKey: FQWGSDSANYLWIV-LZYBPNLTSA-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 259.3, ALogP 3.75, HBA 4, HBD 1, PSA 51.05, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccncc1
InChIKey: HEBPYLYLRRELDU-CVKSISIWSA-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 407.43, ALogP 4.44, HBA 6, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: ZAKPQRQYXVKTDH-UDWIEESQSA-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 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc(C(C)C)cc1
InChIKey: ULHOGIXZNMDDKK-OQLLNIDSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.33, ALogP 2.9, HBA 4, HBD 0, PSA 43.07, QED 0.78
Compound (SMILES): CCCCCCCC(=O)N/N=C/c1cccnc1
InChIKey: GLXFAVDYEVTNBN-FOWTUZBSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccco1
InChIKey: XBGOHECTZPXMRK-YBFXNURJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.34, ALogP 1.08, HBA 6, HBD 2, PSA 102.16, QED 0.62
Compound (SMILES): Cc1cs/c(=N\c2ccccc2)n1CCCN1CCCC1=O
InChIKey: SNOZXANAQLENQX-ZCXUNETKSA-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 315.44, ALogP 3.1, HBA 4, HBD 0, PSA 37.6, QED 0.84
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1
InChIKey: DKZVHEUAGPYLPQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.18, ALogP 4.27, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CN(C)/C=N/c1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1
InChIKey: QGWFIRMVGGSAGY-PXLXIMEGSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.44, ALogP 2.48, HBA 5, HBD 1, PSA 75.41, QED 0.52
Compound (SMILES): CC1(C)CS/C(=N\CCc2ccccc2)N1C(=O)c1ccc(C#N)cc1
InChIKey: GJRZBVUHHDXYPW-ATJXCDBQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 363.49, ALogP 4.12, HBA 4, HBD 0, PSA 56.46, QED 0.82
Compound (SMILES): CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: GYTHAENOSVISSX-RELWKKBWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 0, PSA 92.52, QED 0.53
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-OQGSZNGCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): CCCC/N=C(/C)c1c(O)oc2ccccc2c1=O
InChIKey: DCRWQJRPXZNJRD-YBEGLDIGSA-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 = 19739.43 nM (pChEMBL 4.710000038146973)
Descriptors: MW 259.3, ALogP 3.11, HBA 4, HBD 1, PSA 62.8, QED 0.68
Compound (SMILES): O/N=C1/CCCCC1c1ccccn1
InChIKey: GVMAYKQRHPICEB-QBFSEMIESA-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 190.25, ALogP 2.57, HBA 3, HBD 1, PSA 45.48, QED 0.55
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1c[nH]c2ccccc12
InChIKey: UFZVAYIFBCSKIP-FYWRMAATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.34, ALogP 2.66, HBA 7, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)O/N=C(/c2nonc2N)N(C)C)cc1
InChIKey: IJWAUHCWNSXSEQ-ATVHPVEESA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.3, ALogP 1.04, HBA 7, HBD 1, PSA 106.84, QED 0.39
Compound (SMILES): N#CCC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: RNDMKHJDCHZBDY-AUEPDCJTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.25, ALogP 4.36, HBA 4, HBD 1, PSA 70.18, QED 0.52
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N/N=C/c1cccnc1
InChIKey: UUYSRSHGKWBVBM-RQZCQDPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.79, ALogP 2.98, HBA 4, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: KFSOQBATMWTPLS-RCCKNPSSSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.42, ALogP 2.58, HBA 6, HBD 1, PSA 97.07, QED 0.47
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C\c2sccc2C)n1
InChIKey: ACCYXZRLZXXUDX-CHHVJCJISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.44, ALogP 2.71, HBA 6, HBD 1, PSA 67.24, QED 0.4
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1
InChIKey: VMRMKPQSNYOUMW-RGVLZGJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.37, ALogP 2.03, HBA 6, HBD 2, PSA 81.18, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2ccc(F)cc2)=C(O)O1
InChIKey: AIGDBKCEOYPXDI-VIZOYTHASA-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 265.24, ALogP 2.61, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCCOC)cc1
InChIKey: IVSCNYWIHBTYCJ-UDWIEESQSA-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 348.4, ALogP 0.83, HBA 5, HBD 3, PSA 108.89, QED 0.28
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)CN3CCCCC3)c(Cl)nc2c1
InChIKey: SFWQXHRHHWAJCJ-RGVLZGJSSA-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 344.85, ALogP 3.13, HBA 4, HBD 1, PSA 57.59, QED 0.53
Compound (SMILES): Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1
InChIKey: ZFZBFXBVBCLQPB-UZYVYHOESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.87, ALogP 3.74, HBA 4, HBD 1, PSA 61.77, QED 0.83
Compound (SMILES): O=C(O)CC/C(=N/NC(=O)c1cccs1)c1ccccc1
InChIKey: SKHUWHZPIJZMMR-VBKFSLOCSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 35990 nM (pChEMBL 4.440000057220459)
Descriptors: MW 302.36, ALogP 2.75, HBA 4, HBD 2, PSA 78.76, QED 0.64
Compound (SMILES): Oc1ccccc1/C=N/c1cccc2ccccc12
InChIKey: SOJUPXWRMKYNLZ-LDADJPATSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 247.3, ALogP 4.3, HBA 2, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: XGYMJVFWAURNHR-FSJBWODESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.83, ALogP 3.97, HBA 6, HBD 3, PSA 133.93, QED 0.3
Compound (SMILES): C/C(=N\N=C\c1ccccc1)c1nnn(-c2nonc2N)c1C
InChIKey: JPOCNXDRDURCNK-GONBZBRSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.32, ALogP 1.38, HBA 9, HBD 1, PSA 120.37, QED 0.57
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1c[nH]c2ccccc12
InChIKey: MGIFEALHEGZXOD-AFUMVMLFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.92, ALogP 3.09, HBA 4, HBD 2, PSA 63.73, QED 0.49
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: BFBZXQKOVACZLB-IPBDZQFASA-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 336.65, ALogP 3.66, HBA 4, HBD 1, PSA 50.17, QED 0.31
Compound (SMILES): COc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O
InChIKey: LMNIRPYQQKCQPE-DJKKODMXSA-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 410.27, ALogP 3, HBA 5, HBD 2, PSA 91.23, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIKey: WMMHVAPAZLFBOI-BYNJWEBRSA-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 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): C=CCOc1ccccc1/C=N/O
InChIKey: PCWLXHIQGXUSCE-DHZHZOJOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 177.2, ALogP 2.06, HBA 3, HBD 1, PSA 41.82, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)s/c(=N\C(=O)C1CC1)n2C
InChIKey: GGAHELMZYVZGFN-YPKPFQOOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.34, ALogP 2.39, HBA 3, HBD 0, PSA 34.36, QED 0.76
Compound (SMILES): NC(=O)/C(=N\O)c1ccccc1
InChIKey: FCVQWDOQFWTHET-YFHOEESVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 164.16, ALogP 0.35, HBA 3, HBD 2, PSA 75.68, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)C[n+]2ccccc2)c(OC)c1OC.[Cl-]
InChIKey: MMWYGIHQSHTYCC-NWBUNABESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.36, ALogP 1.15, HBA 5, HBD 1, PSA 73.03, QED 0.47
Compound (SMILES): Clc1ccc(N/N=C/c2ccncc2)cc1Cl
InChIKey: WJFNMDDZICPGQN-LZYBPNLTSA-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 266.13, ALogP 3.83, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: FQZLCXQAPMZMJU-ZVBGSRNCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.29, ALogP 5.35, HBA 6, HBD 1, PSA 63.58, QED 0.35
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)c1
InChIKey: VKQILKSNTNAHMH-ZCXUNETKSA-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 376.46, ALogP 2.39, HBA 6, HBD 0, PSA 77.73, QED 0.7
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/C1CCCCC1
InChIKey: SLMCBDBGOAOLJN-QGOAFFKASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.45, ALogP 3.26, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: SMJPLHMQYOTBGV-WSDLNYQXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.42, ALogP 2.06, HBA 10, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): Cl.Oc1ccc(Cl)cc1CNCc1ccc(Cl)nc1
InChIKey: QLXNEBSAIZDLKR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate))]
Measurement: EC50 = 19485 nM (pChEMBL 4.710000038146973)
Descriptors: MW 283.16, ALogP 3.38, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccoc1C
InChIKey: QOPHQPYRPJVOFT-FBMGVBCBSA-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 298.34, ALogP 3.07, HBA 4, HBD 1, PSA 63.83, QED 0.89
Compound (SMILES): Cn1/c(=N/C(=O)C2=NNC(=O)CC2)sc2ccccc21
InChIKey: UAJGIYCHDCFSON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.33, ALogP 0.93, HBA 5, HBD 1, PSA 75.82, QED 0.85
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N/N=C/c3cn(C)nc3C)nc2n1
InChIKey: XUZXAGPFVMTMIR-GIDUJCDVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.34, ALogP 0.55, HBA 8, HBD 1, PSA 102.36, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccoc2C)ccc1O
InChIKey: XGHJUNGQUGNFCJ-OVCLIPMQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.28, ALogP 2.07, HBA 5, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccccc2C(=O)O)CC1
InChIKey: MYEPOEGBNGCBAR-XSFVSMFZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.39, ALogP 2.55, HBA 5, HBD 1, PSA 65.37, QED 0.85
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21
InChIKey: XPSHKHBTBXRZIR-VXPUYCOJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.53, ALogP 2.72, HBA 6, HBD 0, PSA 80.97, QED 0.64
Compound (SMILES): Cn1cc(Br)c(C(=O)N/N=C/c2cccc(OC3CSC3)c2)n1
InChIKey: WWOAWXJTEAZYRV-UBKPWBPPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.28, ALogP 2.44, HBA 6, HBD 1, PSA 68.51, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1
InChIKey: RNUGHKFUMQCWGJ-VCHYOVAHSA-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 297.36, ALogP 2.57, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): O=C(/C=N/O)CCCCCCN1CCCCCC1
InChIKey: FSQUTSYEUHSIMK-FYWRMAATSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.37, ALogP 2.84, HBA 4, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: RZBLVDFAPNHDSO-GRSHGNNSSA-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 356.41, ALogP 1.44, HBA 5, HBD 2, PSA 106.55, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)o1
InChIKey: REZXESHDGCKUPH-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 2, HBA 5, HBD 0, PSA 75.24, QED 0.63
Compound (SMILES): COc1ccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)cc1
InChIKey: IWCUPWOZOWVODD-FYJGNVAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.36, ALogP 3.55, HBA 6, HBD 0, PSA 69.62, QED 0.53
Compound (SMILES): C=CCc1cccc(/C=N/c2nc[nH]n2)c1O
InChIKey: OJTNMXIZFRXHDR-NTUHNPAUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 228.25, ALogP 1.99, HBA 4, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): CN1N=C(c2ccc(F)c(F)c2)CS/C1=N\Cc1ccccc1
InChIKey: POSCETJONNOEJC-JZJYNLBNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.39, ALogP 3.9, HBA 3, HBD 0, PSA 27.96, QED 0.85
Compound (SMILES): CC(Oc1cccc2cccnc12)C(=O)N/N=C/c1ccccc1
InChIKey: WTUMBJXMASICAA-FYJGNVAPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.36, ALogP 3.15, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): CC1=Nc2ncnn2C(c2ccccn2)/C1=C(\O)OC(C)C
InChIKey: YWSARRPFFSFLNM-WYMLVPIESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.33, ALogP 2.56, HBA 7, HBD 1, PSA 85.42, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(/N=c2/sc(C(=O)OC)cc(=O)n2C2CC2)cc1
InChIKey: PKGRPJGXPVLJTG-VHEBQXMUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.42, ALogP 2.44, HBA 8, HBD 0, PSA 86.96, QED 0.75
Compound (SMILES): CCCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: GEOGIEIGSRKDRT-UDWIEESQSA-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 321.38, ALogP 4.32, HBA 5, HBD 0, PSA 48.64, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(c3ccc(OC)cc3)C(C(=O)OCC)C(O)=C2C1c1ccccn1
InChIKey: XDKINYMTSPGNTM-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 490.56, ALogP 4.64, HBA 8, HBD 1, PSA 107.31, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccc(C)cc1
InChIKey: XDIXFEDCGKCIBL-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 2.23, HBA 5, HBD 2, PSA 103.01, QED 0.38
Compound (SMILES): Oc1ccc(/C=N/C2CCCCC2)cc1
InChIKey: QFQZDVSWJYYDOD-GXDHUFHOSA-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 203.28, ALogP 3.14, HBA 2, HBD 1, PSA 32.59, QED 0.74