lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1ccc2ccccc2c1/C=N/O
InChIKey: ZWZMXMHJPULWOB-XNTDXEJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.26, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.38
Compound (SMILES): C(=N\N1CCN(c2ccccc2)CC1)\c1cccs1
InChIKey: ITCIBPUXUFQHKN-SSZFMOIBSA-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 271.39, ALogP 2.9, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): C/C(=N\O)c1ccc2c3c([nH]c2c1)CCCC3
InChIKey: CDSRKPKYKHCXSQ-CXUHLZMHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.29, ALogP 3.24, HBA 2, HBD 2, PSA 48.38, QED 0.44
Compound (SMILES): CC/C(=N\NC(=O)COc1ccc(Br)cc1)c1ccc(OC)c(OC)c1
InChIKey: QNVITNUQWRHYSA-LTGZKZEYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.29, ALogP 3.78, HBA 5, HBD 1, PSA 69.15, QED 0.52
Compound (SMILES): COc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: GBZYSFGDZWJCST-OVCLIPMQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7840 nM (pChEMBL 5.105999946594238)
Descriptors: MW 259.26, ALogP 2.41, HBA 5, HBD 1, PSA 72.03, QED 0.86
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1c[nH]c2ccccc12
InChIKey: BNYWQQCMOUBNDB-JQIJEIRASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 3.26, HBA 6, HBD 2, PSA 88.32, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1O
InChIKey: KSQUHBQQIOVWTQ-OEAKJJBVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.46, ALogP 3.68, HBA 5, HBD 3, PSA 100.02, QED 0.51
Compound (SMILES): CCOC(=O)/C(C#N)=C/Nc1cc(OC)ccc1OC
InChIKey: ANCXEDMYFAOHJU-MDZDMXLPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Dose response assay for dual activators of procaspase-3 and procaspase-7: Absorbance-based biochemical high throughput screening assay to identify activators of procaspase-7. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID489013, AID489014, AID493114, AID493115]
Measurement: EC50 > 85309 nM (pChEMBL 4.068999767303467)
Descriptors: MW 276.29, ALogP 2.09, HBA 6, HBD 1, PSA 80.58, QED 0.49
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: FLSWTLDSOZMTGJ-DTQOPSCESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 618.68, ALogP 3.5, HBA 12, HBD 1, PSA 149.44, QED 0.07
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WSXBXXNKKASMCN-LPYMAVHISA-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 401.38, ALogP 3.8, HBA 7, HBD 1, PSA 115.56, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cccs1
InChIKey: RBVSMCDAQXRLAQ-LFIBNONCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.45, ALogP 2.89, HBA 7, HBD 1, PSA 104.91, QED 0.47
Compound (SMILES): CC(O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: OEAKITQJTBIPBX-ZVHZXABRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.49, ALogP 2.69, HBA 7, HBD 1, PSA 106.53, QED 0.43
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(Cl)cc1
InChIKey: YKCOFSVUVCTDEH-UDWIEESQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.8, ALogP 4.38, HBA 5, HBD 1, PSA 59.64, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(Nc2c(Nc3ccc(F)cc3)c(=O)c2=O)CC1
InChIKey: MGDOTMPLHSGJNQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.37, ALogP 2.2, HBA 6, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1
InChIKey: QBCUKMZGRDUXQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.31, ALogP 3.54, HBA 5, HBD 0, PSA 67.75, QED 0.81
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2cccc(F)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: VGXINSUWYYPGPG-AFUMVMLFSA-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 = 2205.65 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.49, ALogP 3.44, HBA 7, HBD 1, PSA 103.29, QED 0.29
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccncc1
InChIKey: OMFCAACFAWWMLF-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.39, ALogP 2.89, HBA 6, HBD 1, PSA 55.96, QED 0.7
Compound (SMILES): Cn1c(/C=N/NC(=O)c2ccccc2Br)nc2ccccc21
InChIKey: UQXURCDEPPHUHS-VCHYOVAHSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.21, ALogP 3.1, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: ROSPJCSOKYZZKR-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.34, ALogP 4.19, HBA 5, HBD 2, PSA 95.96, QED 0.5
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2)n1
InChIKey: WQLGHLTWIUDPQB-AUEPDCJTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.33, ALogP 6.53, HBA 6, HBD 1, PSA 63.31, QED 0.29
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1
InChIKey: BQBUSGQYLDUXNV-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.5, ALogP 3.59, HBA 8, HBD 1, PSA 116.12, QED 0.43
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCc2cc(O)[nH]n2)=C(C#N)C1c1cccs1
InChIKey: DEVRXPVQENSXDS-OBGWFSINSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 402.5, ALogP 4.21, HBA 8, HBD 3, PSA 114.52, QED 0.62
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: BPVZHVGNNDFMGB-GOBVOVFGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.39, ALogP 1.7, HBA 6, HBD 2, PSA 98.25, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)cc1
InChIKey: CXDBXMSOGOSCJY-KGENOOAVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 2.84, HBA 4, HBD 1, PSA 56.14, QED 0.85
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: LZFQTBHVBSVCPL-LGMDPLHJSA-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 419.47, ALogP 3.44, HBA 9, HBD 2, PSA 125.53, QED 0.28
Compound (SMILES): CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: LLJSAYDTENQBGU-COOPMVRXSA-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 532.44, ALogP 6.34, HBA 6, HBD 1, PSA 76.71, QED 0.39
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccc(N(C)C)cc2)nc1-c1ccc(C)cc1
InChIKey: AMJOXYDPIOLHMR-LPYMAVHISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.52, ALogP 4.59, HBA 6, HBD 2, PSA 69.62, QED 0.47
Compound (SMILES): CCc1c(C(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)csc1C
InChIKey: VSZVQVNTYDWDHD-ZVBGSRNCSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.43, ALogP 3.91, HBA 4, HBD 2, PSA 70.14, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: AKJVZFLOSQWOMV-DEDYPNTBSA-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 347.42, ALogP 2.83, HBA 7, HBD 2, PSA 101.15, QED 0.31
Compound (SMILES): CCn1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: SZNCZUXIWJOQGY-AFUMVMLFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.44, ALogP 5.32, HBA 4, HBD 1, PSA 59.53, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/N(C)c1cnc2ccccc2n1
InChIKey: HSOGRXYJWDCVNZ-RQZCQDPDSA-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 282.37, ALogP 3.47, HBA 5, HBD 0, PSA 41.38, QED 0.55
Compound (SMILES): CCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BNGPWYAPLYVNFQ-CAPFRKAQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.37, ALogP 1.69, HBA 6, HBD 0, PSA 92.52, QED 0.67
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SEXWTFNVJFIGFP-HZHRSRAPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.96, ALogP 3.43, HBA 5, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): CC(C)C1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: ZIOXQNNCYOZFTK-WUXMJOGZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.31, ALogP 1.86, HBA 5, HBD 1, PSA 66.96, QED 0.66
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccc(O)cc2O)sc2c1CCC2
InChIKey: KUHASHMLHNOWSX-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.39, ALogP 3.58, HBA 6, HBD 2, PSA 79.12, QED 0.66
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nncc(-c2ccccc2)n1
InChIKey: ZOPNKPSYCZGIKB-CIOYMBLNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.35, ALogP 3.65, HBA 5, HBD 1, PSA 63.06, QED 0.58
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Nc1ccccc1
InChIKey: VVTAECLNQBMYGB-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.33, ALogP 3.21, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(NC(C)=O)cc2)c1
InChIKey: FIZVJKYJLJXBDH-BUVRLJJBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 466.52, ALogP 3.22, HBA 6, HBD 3, PSA 125.96, QED 0.35
Compound (SMILES): O=C(NCCCNCCCNC(=O)c1ccc(/C=N/O)nc1)c1ccc(/C=N/O)nc1
InChIKey: XMDFFSRFGLIPRG-BMNRKXRESA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 18010 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.47, ALogP 0.62, HBA 9, HBD 5, PSA 161.19, QED 0.14
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cccnc2)/C1=C(\O)OCCOC(C)C
InChIKey: DNFZOIOJWGWKEN-DYTRJAOYSA-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 370.45, ALogP 3.86, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(N2CCOCC2)cc1
InChIKey: DMXIWCKOROCAME-AQTBWJFISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.43, ALogP 2.74, HBA 5, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: YEYVMFDAODVMGL-AWQFTUOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.24, ALogP 1.58, HBA 5, HBD 3, PSA 108.89, QED 0.28
Compound (SMILES): CCOc1ccc(Br)cc1/C=N/O
InChIKey: OHTNAXRFUOZZOB-IZZDOVSWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.09, ALogP 2.66, HBA 3, HBD 1, PSA 41.82, QED 0.5
Compound (SMILES): C/C(=N/NC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: ODEZXCVIJIFXTD-NHDPSOOVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.23, ALogP 4.04, HBA 5, HBD 2, PSA 96.84, QED 0.48
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: PVSFTAKJIOLKFC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.45, ALogP 4.48, HBA 5, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): C(=N/n1cnnc1)\c1cccc2ccccc12
InChIKey: QYIONCSOLVIVGC-LZYBPNLTSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.25, ALogP 2.31, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Clc1ccc(/C=N/Nc2nn[nH]n2)cc1
InChIKey: SZFUMFNPTAQHAI-BJMVGYQFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 222.64, ALogP 1.3, HBA 5, HBD 2, PSA 78.85, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC
InChIKey: HNEKRFVNZRSTDT-FHWCKMEISA-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 446.3, ALogP 2.75, HBA 5, HBD 2, PSA 89.02, QED 0.37
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1Cl
InChIKey: QREJKRXMNKIDDY-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.9, ALogP 2.63, HBA 5, HBD 1, PSA 78.84, QED 0.61
Compound (SMILES): CCOC(=O)N/N=C/c1ccccc1F
InChIKey: QSHDZGYYJHDJAA-KPKJPENVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 210.21, ALogP 1.91, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): COc1ccc(/C(O)=C/C=N/c2cc(C)on2)cc1
InChIKey: MPZIJYCBGIQUAU-VXBLSONLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.28, ALogP 3.29, HBA 5, HBD 1, PSA 67.85, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
InChIKey: QMIVUAJSUATUGM-GYHWCHFESA-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 441.51, ALogP 3.79, HBA 7, HBD 1, PSA 89.46, QED 0.73
Compound (SMILES): O=C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIKey: IWUYMSRTEKNUKS-KGENOOAVSA-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.27, ALogP 3.56, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C=CCO/N=C/C1C(=O)CC(C)(C)CC1=O
InChIKey: HZWMFFXLNDVJDJ-MDWZMJQESA-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 223.27, ALogP 1.75, HBA 4, HBD 0, PSA 55.73, QED 0.24
Compound (SMILES): CCO/C(O)=C\C1=Nc2cc(C)c(C)cc2NC(=O)C1
InChIKey: HEHDSOQUELODQJ-NVNXTCNLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 3.15, HBA 4, HBD 2, PSA 70.92, QED 0.83
Compound (SMILES): Cc1cc(C)cc(CSCC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)c1
InChIKey: ICLMNXASFXXTEO-UVHMKAGCSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 2, PSA 92.93, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1
InChIKey: QLOCDERYYYXEIM-MZJWZYIUSA-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 488.38, ALogP 4.52, HBA 6, HBD 2, PSA 97.61, QED 0.38
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccccc1
InChIKey: VBLPQSQNLKNCHD-MIBYRVNNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.38, ALogP 3.5, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1c(/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: URUJKTHVCBGXKN-QPLCGJKRSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.57, ALogP 3.05, HBA 9, HBD 0, PSA 86.53, QED 0.44
Compound (SMILES): Oc1ccc(N=Nc2cccc(C(F)(F)F)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: RVWZUAKCKANCTF-QHTRWFCJSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6970 nM (pChEMBL 5.1570000648498535)
Descriptors: MW 454.45, ALogP 6.41, HBA 6, HBD 1, PSA 69.78, QED 0.36
Compound (SMILES): CC/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: QBPOBXVJXJTFPH-FSJBWODESA-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 420.42, ALogP 5.2, HBA 7, HBD 1, PSA 76.44, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)O/N=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIKey: GRLXBOLSGWTWCM-MOSHPQCFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.38, ALogP 2.93, HBA 7, HBD 0, PSA 94.27, QED 0.35
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C
InChIKey: ZMQKOKXHQLSXKB-FRKBGCJLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 1, PSA 64.59, QED 0.62
Compound (SMILES): CC[C@H](C)NC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
InChIKey: FBQNNUOMCKWSHK-ZDUSSCGKSA-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 436.54, ALogP 4.13, HBA 5, HBD 3, PSA 91.91, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: KGGHGSVSHTYJMV-MHWRWJLKSA-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 299.29, ALogP 3.16, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): COc1cccc(C2/C(=C(\O)OCc3ccccc3)C(C)=Nc3ncnn32)c1OC
InChIKey: JFZWBTWBSSDBMW-DYTRJAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 406.44, ALogP 3.98, HBA 8, HBD 1, PSA 90.99, QED 0.62
Compound (SMILES): CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIKey: NPMUVQSLTXRFKY-CXUHLZMHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 343.22, ALogP 3.19, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C
InChIKey: HGNCCFWWBKGFFI-OBGWFSINSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 3.35, HBA 6, HBD 1, PSA 76.71, QED 0.84
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1
InChIKey: FRODHSDZOAQUQX-VCHYOVAHSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.39, ALogP 2.13, HBA 5, HBD 2, PSA 88.6, QED 0.6
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3
InChIKey: YIVYLASFBGVWOV-CAOOACKPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.36, ALogP 2.81, HBA 6, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O
InChIKey: OSYHJZZOECHPER-WQRHYEAKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.36, ALogP 3.65, HBA 5, HBD 1, PSA 72.03, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)O/N=C2\CCCc3ccccc32)c1
InChIKey: BBZNBHCMNOAMGH-HTXNQAPBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 279.34, ALogP 3.89, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C
InChIKey: BMQRXEZFOWNNLP-QGMBQPNBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.35, ALogP 2.19, HBA 7, HBD 3, PSA 146.92, QED 0.31
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CC(=O)NCc1cccnc1
InChIKey: GIOPTZGBCHQUJM-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.36, ALogP 1.25, HBA 5, HBD 2, PSA 92.68, QED 0.45
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccs1
InChIKey: XKGSGAYAKRLQFS-XDHOZWIPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.4, ALogP 1.97, HBA 6, HBD 1, PSA 82.08, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: HVKUFCBOLBFQJG-HAVVHWLPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.45, ALogP 4.79, HBA 3, HBD 0, PSA 18.84, QED 0.48
Compound (SMILES): O=C1N=C(N/N=C/c2ccc3ncccc3c2)SC1Cc1ccc(SC(F)F)cc1
InChIKey: NBFZUUASNXTXDF-BRJLIKDPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.52, ALogP 4.71, HBA 6, HBD 1, PSA 66.71, QED 0.34
Compound (SMILES): CCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1O
InChIKey: HJNMZZVSWXAPDW-ZDLGFXPLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.36, ALogP 1.69, HBA 7, HBD 2, PSA 101.63, QED 0.53
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1
InChIKey: AYDHTSYTLFUMCN-KXYWVBGFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.46, ALogP 2.83, HBA 7, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: XBXMENBASFKXCA-OEAKJJBVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.94, ALogP 3.31, HBA 7, HBD 1, PSA 97.02, QED 0.59
Compound (SMILES): CCCCCCCCC(=O)N/N=C/c1cccc(Br)c1
InChIKey: LVSFKDOERWKLHD-QGOAFFKASA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.28, ALogP 4.65, HBA 2, HBD 1, PSA 41.46, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: ODJSQFFFYMTPSX-UDWIEESQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.4, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)s1
InChIKey: QMPRPPMKSBBTOV-UFWORHAWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.92, ALogP 4.31, HBA 7, HBD 1, PSA 80.38, QED 0.37
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1CNc1ccccc1
InChIKey: AXVNVDRVIWKXAX-WKULSOCRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.53, ALogP 3.19, HBA 11, HBD 3, PSA 158.37, QED 0.19
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
InChIKey: WGDJQJACRVASFG-OQOJFCMRSA-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 497.62, ALogP 4.44, HBA 7, HBD 0, PSA 79.24, QED 0.39
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1cccs1
InChIKey: QGDUBGYCVIHWJG-SFQUDFHCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.46, ALogP 3.18, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)C1COc2ccccc2O1
InChIKey: PFQKZUJMDVQXRX-MHCTUJFUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.37, ALogP 2.76, HBA 6, HBD 1, PSA 78.38, QED 0.66
Compound (SMILES): CSc1cc(/C=N/O)c(SC)s1
InChIKey: XEKZXEDRWZTAEU-XBXARRHUSA-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 219.36, ALogP 3, HBA 5, HBD 1, PSA 32.59, QED 0.37