lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIKey: VJUNLCDAPXNXGM-XDHOZWIPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.46, ALogP 3.12, HBA 4, HBD 2, PSA 52.8, QED 0.46
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1ccccc1O
InChIKey: NCRIOAPDIOOBCI-DTQAZKPQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.25, ALogP 2.98, HBA 6, HBD 2, PSA 109.1, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: GUEJNENARRDKCZ-MHWRWJLKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.4, ALogP 3.4, HBA 7, HBD 1, PSA 86.21, QED 0.4
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C1\SCC(=O)N1Cc1ccccc1
InChIKey: LLVFYHJLZLSSHO-VZCXRCSSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.45, ALogP 2.54, HBA 5, HBD 1, PSA 71, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2/N=C/c2ccc(OC)c(OC)c2)cc1O
InChIKey: AYUKIKAPRBKJSM-ZVHZXABRSA-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 403.44, ALogP 4.48, HBA 7, HBD 1, PSA 77.58, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\C(Br)=C\c3ccccc3)CC2)cc1
InChIKey: DVVNCGSTTLCXHD-DCUOGXPFSA-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 398.35, ALogP 4.53, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccs1
InChIKey: WIIICVDDUPCHDQ-OQLLNIDSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.39, ALogP 4.19, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIKey: YRKHMMSNNIQPFI-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): CCOc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: JOZWLNKQKNEWMW-FRKPEAEDSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11785 nM (pChEMBL 4.928999900817871)
Descriptors: MW 360.33, ALogP 0.05, HBA 11, HBD 1, PSA 153.41, QED 0.45
Compound (SMILES): C/N=C/c1sc2ccccc2c1O
InChIKey: VSUGCSCYLWLWDC-IZZDOVSWSA-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 191.25, ALogP 2.66, HBA 3, HBD 1, PSA 32.59, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: DEGJTLKSRJXTQL-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.35, ALogP 2.73, HBA 8, HBD 2, PSA 106.44, QED 0.33
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccs3)c2ncn1-c1ccccc1
InChIKey: XTFQKINDGNDQDR-DHRITJCHSA-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 422.47, ALogP 4.23, HBA 8, HBD 0, PSA 77.96, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC3(C)OCCCO3)o2)cc1
InChIKey: NHSRIEYOJMTMAL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.4, ALogP 2.73, HBA 7, HBD 1, PSA 99.36, QED 0.47
Compound (SMILES): CC(C)c1ccc(/C=N/N2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: RGHNYAKLUZWMPZ-CLNHMMGSSA-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 230.35, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1
InChIKey: XXDSUNHJBMHGEY-VOTSOKGWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.34, ALogP 3.51, HBA 6, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O
InChIKey: JRPYLHYQIOUTAV-YBFXNURJSA-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 364.85, ALogP 3.52, HBA 5, HBD 3, PSA 81.92, QED 0.42
Compound (SMILES): Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1
InChIKey: OZMDDVPOMNKRFK-LDADJPATSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.33, ALogP 3.99, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KPLUVIWNJYXFQT-WOJGMQOQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccc(O)cc2)nc1-c1ccc(C)cc1
InChIKey: HYMGLVAWFCAYOC-RGVLZGJSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.45, ALogP 4.23, HBA 6, HBD 3, PSA 86.61, QED 0.47
Compound (SMILES): Cc1cccc(N/C=C/C(=O)c2cccs2)c1C
InChIKey: XEZVLMLBZQVCKJ-CMDGGOBGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.36, ALogP 4.17, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1O
InChIKey: OYIDIMLRONJMSI-RQZCQDPDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.31, ALogP 2.8, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccccc2)nc1C
InChIKey: UFNAEUOXECFKRF-XDHOZWIPSA-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 317.41, ALogP 3.98, HBA 5, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4C(C)C=C(C)CC4C)c(=O)[nH]c3c2c1
InChIKey: VJKINILCVSZAGY-HWQYGAMVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.45, ALogP 3.25, HBA 5, HBD 2, PSA 92.24, QED 0.54
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCCc2ccccc21
InChIKey: HFTPUZCTXKTJLH-WGOQTCKBSA-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 400.48, ALogP 3.81, HBA 5, HBD 1, PSA 66.82, QED 0.5
Compound (SMILES): CC(/C=C(\O)c1ccncc1)=N\c1ccccc1O
InChIKey: UONIRHZLGOAOSO-JBOZTJCHSA-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 254.29, ALogP 3.48, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(=O)N2CCCC2)c(C)n1-c1cccc(Br)c1
InChIKey: AYSVCZGTBPMPMA-CIAFOILYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.31, ALogP 2.93, HBA 4, HBD 1, PSA 66.7, QED 0.47
Compound (SMILES): COc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1OC
InChIKey: ORLONGCAALHLRI-KEBDBYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 4.02, HBA 7, HBD 0, PSA 53.57, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2cc3ccccc3o/c2=N\O)c1
InChIKey: GMWDWLOXZLBAKZ-ZPHPHTNESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccnc1
InChIKey: CBNVOALXDDPCQD-LICLKQGHSA-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 280.36, ALogP 3.12, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C(=C/c1ccccc1)\C=N\N1CCN(c2ccccn2)CC1
InChIKey: DYJPBWZMZVMRSW-XCHVBMRISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.39, ALogP 2.9, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=S1(=O)N=C(N/N=C/c2ccccn2)c2ccccc21
InChIKey: FNDKLFKQYSBGON-OQLLNIDSSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 286.32, ALogP 1.15, HBA 5, HBD 1, PSA 83.78, QED 0.66
Compound (SMILES): Cc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1
InChIKey: CFEBRXLFSUUEDE-LHHJGKSTSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 254.25, ALogP 1.97, HBA 5, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FZDVRBREMLZSLX-WSDLNYQXSA-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 406.83, ALogP 3.4, HBA 7, HBD 1, PSA 98.2, QED 0.39
Compound (SMILES): CN(/N=C/C=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: GNXGOBYWEKNAMW-FYGXEABWSA-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 284.32, ALogP 1.21, HBA 5, HBD 1, PSA 70.46, QED 0.68
Compound (SMILES): C=CCNC(=S)N1CCN(CC/N=C/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2O)CC1
InChIKey: ZSUGOYKTRQKJQW-PXLXIMEGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.56, ALogP 1.89, HBA 8, HBD 2, PSA 112.06, QED 0.2
Compound (SMILES): Cn1cnnc1SCc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: FBXPZBGZKLBITA-SZXQPVLSSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.61, ALogP 4.4, HBA 7, HBD 2, PSA 109.47, QED 0.27
Compound (SMILES): N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2
InChIKey: JUPIDLYUQINAID-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.38, ALogP 3.54, HBA 4, HBD 1, PSA 54.74, QED 0.81
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIKey: NYVRNIAUWFMNQE-RQZCQDPDSA-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 314.35, ALogP 2.16, HBA 5, HBD 3, PSA 99.6, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(C(F)(F)F)c1
InChIKey: MXDHUQOHVGOBBW-SRZZPIQSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 1, PSA 67.07, QED 0.67
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1CC1
InChIKey: FYVWTHHBLWDOOL-WUXMJOGZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 249.23, ALogP 1.16, HBA 5, HBD 2, PSA 104.83, QED 0.47
Compound (SMILES): COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1OC
InChIKey: HPBHQNVIOBKNIR-LPYMAVHISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.36, ALogP 4.59, HBA 5, HBD 0, PSA 67.75, QED 0.64
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc[nH]1
InChIKey: LCMKFBAIDDSIRM-RGVLZGJSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.34, ALogP 2.73, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): NC(=O)N/N=C\c1cc(Br)ccc1O
InChIKey: CIJGWMHMBHKRBR-WCIBSUBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.07, ALogP 1.16, HBA 3, HBD 3, PSA 87.71, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)[nH]n2)s1
InChIKey: MTUYXGPNTGJRRQ-CEGJKDKLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 3.88, HBA 4, HBD 2, PSA 70.14, QED 0.55
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: JSDHSJVUINYUGH-QGMBQPNBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.32, ALogP 1.82, HBA 8, HBD 3, PSA 143.52, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=c2\sc3n(c2=O)CCCN=3)cc1
InChIKey: JWUSLKLZGDDQJI-RAXLEYEMSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.39, ALogP 0.83, HBA 5, HBD 0, PSA 37.6, QED 0.82
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1ccc2[nH]ncc2c1
InChIKey: PVDFUUOBJHKMRT-UBKPWBPPSA-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 395.05, ALogP 4.54, HBA 3, HBD 2, PSA 61.27, QED 0.63
Compound (SMILES): O=C(O)c1cc(N/N=C/C=C/c2ccccc2)ccc1Cl
InChIKey: IIYBXMWVSGZMSX-UOMISXDJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.75, ALogP 4.15, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\SCC(=O)N2c2cc(C)ccc2C)cc1
InChIKey: YZIKIJAUSMVAGC-VZCXRCSSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 3.39, HBA 4, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): Cc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: DFOGHVCWIVLHST-WGOQTCKBSA-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 398.47, ALogP 4.19, HBA 5, HBD 1, PSA 68.51, QED 0.37
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: VOIWWGCVDFCTAW-WKSPYJHRSA-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 474.36, ALogP 2.38, HBA 9, HBD 1, PSA 88, QED 0.5
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccc(Cl)cc1
InChIKey: QQJCLGLEPLVBFZ-RGVLZGJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.86, ALogP 4.16, HBA 6, HBD 2, PSA 71.75, QED 0.41
Compound (SMILES): O=C(CSc1ccccc1)N/N=C/c1ccccc1O
InChIKey: KAZXHYKPOGAUNF-MHWRWJLKSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 286.36, ALogP 2.63, HBA 4, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C
InChIKey: YNJGIRCXBRHVAS-KOEQRZSOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.48, ALogP 4.62, HBA 5, HBD 2, PSA 81.18, QED 0.3
Compound (SMILES): Br.OCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccccc1
InChIKey: MLGIAFLAUYFVIV-TVWXOORISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.4, ALogP 3.17, HBA 6, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): CCOc1ccccc1/C=N\Nc1cnn(Cc2ccccc2)c(=O)c1Cl
InChIKey: NEGOOUDPMCWUJM-UUYOSTAYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.85, ALogP 3.79, HBA 6, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIKey: FPVWONMODUMUJO-LSHDLFTRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.9, ALogP 3.32, HBA 7, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: WJWHKLCNXGDWBW-YDZHTSKRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.51, ALogP 4.31, HBA 9, HBD 2, PSA 109.31, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: VWLZIFMOIBEMBS-RQZCQDPDSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccccc3)S2)c1
InChIKey: DCPLUCSKYAHSDW-XDOYNYLZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 3.68, HBA 5, HBD 1, PSA 71, QED 0.86
Compound (SMILES): Sc1nncn1/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: OCVHGOBAFPJDOW-OQLLNIDSSA-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 289.36, ALogP 1.29, HBA 7, HBD 1, PSA 55.54, QED 0.68
Compound (SMILES): Cc1ccccc1OCCOc1cccc(/C=N/NC(=O)Cc2nnc(N)s2)c1
InChIKey: GMTLMFNSJNJIFF-LPYMAVHISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.49, ALogP 2.58, HBA 8, HBD 2, PSA 111.72, QED 0.32
Compound (SMILES): Cn1nccc1/C=N/NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1
InChIKey: RMQVCMNXIDFISK-GIJQJNRQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 387.79, ALogP 1.99, HBA 8, HBD 1, PSA 120.24, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC
InChIKey: IZOFUPNVUOGQTP-LFVJCYFKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.52, ALogP 4.07, HBA 9, HBD 2, PSA 96.79, QED 0.41
Compound (SMILES): COCCNC(=O)Cn1cc(/C=N/NC(=O)c2ccc(Oc3ccc(O)cc3)cc2)c2ccccc21
InChIKey: KVJLOFUTHBNXJK-MUFRIFMGSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  53310 nM (pChEMBL 4.2729997634887695)
Descriptors: MW 486.53, ALogP 3.67, HBA 7, HBD 3, PSA 114.18, QED 0.18
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: YEFJYDGJGVDVDJ-SRZZPIQSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 85.35, QED 0.43
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccnc2)c1O
InChIKey: ZLFUPGPCKIMXIY-LZYBPNLTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.27, ALogP 1.47, HBA 7, HBD 2, PSA 126.95, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(C#N)cc2)s1
InChIKey: RUUPDKBUONOQAD-TVXJZBATSA-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 312.39, ALogP 1.53, HBA 4, HBD 1, PSA 73.72, QED 0.91
Compound (SMILES): CCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccccc1Cl
InChIKey: VNHUSQSYRXNIKP-JQIJEIRASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.83, ALogP 4, HBA 7, HBD 1, PSA 85.42, QED 0.62
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CNc2cccc(C)c2)ccc1OC(=O)c1ccccc1
InChIKey: ADDTWEXIYFUECG-JVWAILMASA-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 431.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.02, QED 0.23
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: ZPAPGYULPDKHOF-FCDQGJHFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.46, ALogP 4.55, HBA 8, HBD 1, PSA 99.08, QED 0.47
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccco2)n(C)c1C
InChIKey: RRXXHEWNFIKRFH-YPKPFQOOSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 18542 nM (pChEMBL 4.730000019073486)
Descriptors: MW 294.33, ALogP 1.91, HBA 6, HBD 0, PSA 73.8, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)C(O)c2ccccc2)cc1
InChIKey: UEMNXWIBYPWNQD-XSFVSMFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 2.72, HBA 4, HBD 2, PSA 64.93, QED 0.61
Compound (SMILES): C/C(=N\OCc1ccc(F)cc1Cl)c1ccc(CC#N)s1
InChIKey: DSGUUCKFTJMEJZ-VXLYETTFSA-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 322.79, ALogP 4.55, HBA 4, HBD 0, PSA 45.38, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: CRECUBHZFRMINT-DJKKODMXSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.26, ALogP 3.17, HBA 3, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1OC
InChIKey: GCXWBGFAXBXDHA-CXUHLZMHSA-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 = 7214 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.33, ALogP 0.55, HBA 8, HBD 1, PSA 86.85, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: OWQCVAGOYIOPDA-DTQAZKPQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  49400 nM (pChEMBL 4.306000232696533)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): CC(=O)/C=C(\C)Nc1ccccc1O
InChIKey: DQRCPPWVTPMGHV-BQYQJAHWSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 191.23, ALogP 2.3, HBA 3, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): C(=N/Nc1cc(N2CCCCC2)ncn1)\c1ccco1
InChIKey: CVKGJUIGFMCKBY-LICLKQGHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.32, ALogP 2.51, HBA 6, HBD 1, PSA 66.55, QED 0.68
Compound (SMILES): CC1=C/C(=N\Nc2ccccc2[N+](=O)[O-])CC(C)(C)C1
InChIKey: NQSCBKIUPMTLEE-FOWTUZBSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 4.13, HBA 4, HBD 1, PSA 67.53, QED 0.66
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc2ccccc12
InChIKey: GNUJTJCHZXDAHP-RVDMUPIBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 2.32, HBA 5, HBD 1, PSA 93.18, QED 0.53
Compound (SMILES): COc1ccc(/C=N/Nc2nnc(-c3ncc[nH]3)c3ccccc23)cc1
InChIKey: VIDGFQHSTLVMLN-WSDLNYQXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.38, ALogP 3.47, HBA 6, HBD 2, PSA 88.08, QED 0.43
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(C)o2)c1
InChIKey: ADRMEMUXRDSVNY-FYJGNVAPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.46, ALogP 3.16, HBA 6, HBD 2, PSA 110, QED 0.46
Compound (SMILES): O=C(CC1SC(N/N=C/c2cccs2)=NC1=O)Nc1ccc(Cl)cc1
InChIKey: GALCAYFLGQEHIR-GIJQJNRQSA-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 392.89, ALogP 3.35, HBA 6, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COC(=O)C1Cc2ccccc2CN1S(C)(=O)=O
InChIKey: JQHOTAKJQTZBSO-IOIYAODCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.42, ALogP 1.29, HBA 7, HBD 2, PSA 131.55, QED 0.34
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1
InChIKey: RVULRFTVEHUYDI-OEAKJJBVSA-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 409.28, ALogP 4.79, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C
InChIKey: TWNWSFGZBMCDOH-ACCUITESSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.5, ALogP 3.08, HBA 8, HBD 1, PSA 101.77, QED 0.31