lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([PH](=O)O)c(C)n1-c1ccc(Br)cc1
InChIKey: CYCNZOYHSYWAJU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.12, ALogP 2.95, HBA 2, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIKey: JKBYSPZCJCSSQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.39, ALogP 3.06, HBA 5, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1
InChIKey: QQJQGIKESWOAHO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.6, ALogP 4.77, HBA 8, HBD 1, PSA 90.64, QED 0.39
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc(SCc3ccccc3)c(C#N)c2CC1(C)C
InChIKey: ZKZWUEUAOWRWKC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 408.57, ALogP 3.85, HBA 6, HBD 0, PSA 52.39, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1
InChIKey: AVBFGEPJASDZCA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.45, ALogP 5.23, HBA 4, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): CC(C)(C)C1CCc2sc(C(=O)NNC(=O)CCl)cc2C1
InChIKey: JOKIKXBTFOWSCI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.87, ALogP 2.9, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: AFCICYMTMFSZNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.45, ALogP 5.02, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1OC
InChIKey: KYBPIYLLWDAIBN-OUKQBFOZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.56, ALogP 3.07, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c(C)c1
InChIKey: ZUIQMJCRKYLAAW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.5, ALogP 4.73, HBA 4, HBD 1, PSA 63.47, QED 0.55
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1.Cl
InChIKey: KSEMGOTXHBFKBU-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 300.34, ALogP 3.66, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2occc21
InChIKey: MEOOBTNXLACSHU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1650 nM (pChEMBL 5.7829999923706055)
Descriptors: MW 384.39, ALogP 3.02, HBA 7, HBD 1, PSA 91.93, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c(C)c1
InChIKey: QKGGUPYBZFVEPV-QPJJXVBHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 3.93, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1
InChIKey: XAGNLBUSNVEALG-UHFFFAOYSA-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 428.56, ALogP 2.75, HBA 7, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): Cc1cc(OCCCCCn2ccnc2)cc(C)c1Cl.Cl
InChIKey: KEINOKSOIGHLBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 292.81, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cc1cc2n(n1)SC(Nc1ccccc1)N2
InChIKey: GRUDNJWCIFKAFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 232.31, ALogP 2.51, HBA 5, HBD 2, PSA 41.88, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: KBERIYGEKPLRHZ-NQIIRXRSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.55, ALogP 3.79, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cccnc2)o1
InChIKey: KGKDESRNWJWHER-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 287.32, ALogP 3.56, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)o1
InChIKey: IKAIVJMSPLXBMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 4.03, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: LFIYFXPKMKZBDY-OTNCWRBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.53, ALogP 5.55, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Oc1ccccc1C1=Nc2ncnn2C(c2ccc(F)cc2)C1
InChIKey: BQASIGQKCIQFFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.32, ALogP 3.24, HBA 5, HBD 1, PSA 63.3, QED 0.79
Compound (SMILES): Cc1nc(SCC(=O)N(C)Cc2ccco2)c2c(C)c(C)sc2n1
InChIKey: MREINKUEFKZHBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.49, ALogP 3.96, HBA 6, HBD 0, PSA 59.23, QED 0.51
Compound (SMILES): Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: IGIFPMWVMIRIMN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.56, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.36
Compound (SMILES): CCCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OCC
InChIKey: GSKMGAGLJIMSNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.48, ALogP 3.88, HBA 5, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): Cc1nn(C)c(Nc2ccc(Br)cc2)c1Br
InChIKey: OTGNTNJDQUBUQL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.04, ALogP 4, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: TUKVDCXRZGGUJF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 4.5, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1ccco1
InChIKey: AWEFIAYVGFZNOT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.74, ALogP 3.06, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1C
InChIKey: SWPXLZPLOMDYQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.45, ALogP 5.56, HBA 4, HBD 0, PSA 47.78, QED 0.4
Compound (SMILES): O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1
InChIKey: RPBMFDLLSMDJII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.89, ALogP 5.1, HBA 6, HBD 1, PSA 85.13, QED 0.35
Compound (SMILES): CCc1nnc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)s1
InChIKey: ACGQRLWTIKUQKC-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.45, ALogP 3.47, HBA 7, HBD 1, PSA 90.14, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: TUEXAXXRRLPMAZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): CC(=O)C(=NNc1cc(C)ccc1O)C(C)=O
InChIKey: WLLWILAMNKJKHT-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 234.25, ALogP 1.65, HBA 5, HBD 2, PSA 78.76, QED 0.36
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
InChIKey: XWJPXPHRQJXYOU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.51, ALogP 4.15, HBA 7, HBD 0, PSA 75.35, QED 0.4
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc([N+](=O)[O-])c1
InChIKey: GUZZADMBHQNVTA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 262.29, ALogP 2.33, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): CCC(=S)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].[Na+]
InChIKey: IAHRCIOQHLPWEY-HBPAQXCTSA-M
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 393.56, ALogP 4.65, HBA 5, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): Cc1cc(Br)c2nc3c(c(C(=O)O)c2c1)CCCCC3
InChIKey: SMLFVHZWGKWRSD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.21, ALogP 4.27, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIKey: ZUFSHMVDVFUFHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.36, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): CN(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Cc1ccc(Br)cc1
InChIKey: RJKKRAFZPKQIEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.67, ALogP 4.08, HBA 4, HBD 1, PSA 75.48, QED 0.57
Compound (SMILES): Cn1cccc1C1NC(=O)c2c(sc3c2CCC(C(C)(C)C)C3)N1
InChIKey: ZSTBQKWZKLTCTE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.5, ALogP 4.09, HBA 4, HBD 2, PSA 46.06, QED 0.82
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1
InChIKey: CZJSNTKWPAFVHR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.37, ALogP 2.77, HBA 8, HBD 1, PSA 103.28, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)C(C(=O)/C=C/c2ccccc2)=C2SCCCS2)cc1
InChIKey: XITBDTBJAXNHOO-JLHYYAGUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.53, ALogP 5.54, HBA 4, HBD 0, PSA 34.14, QED 0.3
Compound (SMILES): Cc1ccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)cc1
InChIKey: NITBRSIPCGWGSJ-JJIBRWJFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.5, ALogP 4.49, HBA 4, HBD 1, PSA 63.57, QED 0.36
Compound (SMILES): Cc1nc(C)c(/C(O)=C/c2nc3ccc([N+](=O)[O-])cc3oc2=O)o1
InChIKey: UAVQRJBGCQUDEZ-SDQBBNPISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.27, ALogP 2.76, HBA 8, HBD 1, PSA 132.5, QED 0.44
Compound (SMILES): Cc1nc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cs1
InChIKey: OXTHLNRFVHLMQI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.72, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccs1
InChIKey: LSWNROCMPUNETI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 3.75, HBA 7, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): CC(NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1
InChIKey: VLOAMKXOHBTEKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.49, ALogP 2.91, HBA 5, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1cc(O)c(O)c(O)c1)NC1CCCCC1
InChIKey: QIPJVNLGKKDHOX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.32, ALogP 1.08, HBA 5, HBD 6, PSA 130.92, QED 0.36
Compound (SMILES): CN(O)/C=C1\C(=O)Nc2ccccc21
InChIKey: MQNYXAPIFQSYNB-VURMDHGXSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 190.2, ALogP 1.3, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: SPKPMRLOURXZMT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 3.82, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1Cl
InChIKey: AHJBPPNJPAJRNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.81, ALogP 4.71, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIKey: MQWMBWVDNCWEFV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.39, ALogP 4.07, HBA 4, HBD 2, PSA 50.08, QED 0.75
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIKey: AURYUHWOUYTUNF-LFIBNONCSA-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 380.4, ALogP 3.18, HBA 6, HBD 1, PSA 97.65, QED 0.43
Compound (SMILES): COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1
InChIKey: UTLSVICKBWQXGU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 2.4, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1
InChIKey: PNPCILXOXHPNBW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.25, ALogP 5, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): Cc1cc2nc(N)sc2cc1C
InChIKey: IODWHFFPQHUDAG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.26, ALogP 2.5, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: UNVKYJSNMVDZJE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.41, ALogP 5.08, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIKey: QBVXKDJEZKEASM-UHFFFAOYSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.9, ALogP 11.25, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: SMHKQXIBPKFVAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.31, ALogP 4.01, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): Cc1cc(N2CCCN(C)CC2)nc2cc(Cl)ccc12
InChIKey: HYKNYFJFLPXZRE-UHFFFAOYSA-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 289.81, ALogP 3.34, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1
InChIKey: FDEDAMPIZZBCAQ-GHXNOFRVSA-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 336.23, ALogP 2.95, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: QKXJTTNMONNDDR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 16860 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.5, ALogP 3.86, HBA 6, HBD 0, PSA 58.97, QED 0.66
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1
InChIKey: FZZDVSIOIPMZDH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.57, ALogP 3.45, HBA 7, HBD 1, PSA 88.54, QED 0.47
Compound (SMILES): COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1
InChIKey: SQTTWUISZKOQOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.47, ALogP 3.47, HBA 8, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1
InChIKey: YPTXSWQOVUDKBR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.49, ALogP 3.4, HBA 8, HBD 1, PSA 80.66, QED 0.7
Compound (SMILES): COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1
InChIKey: MEOBVDKBNAVXCV-UHFFFAOYSA-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 316.34, ALogP 2.48, HBA 7, HBD 0, PSA 81.35, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccccn1
InChIKey: JBCHRHTXJQWOSM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.3, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): CCC1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
InChIKey: FNFQXHMKSUJOJW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 18237 nM (pChEMBL 4.739999771118164)
Descriptors: MW 364.43, ALogP 0.99, HBA 5, HBD 3, PSA 121.6, QED 0.67
Compound (SMILES): Br.COc1ccc(Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIKey: AYFLJOXBCZEKAJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.39, ALogP 4.57, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: PROGRNRRJJYCNX-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.59, ALogP 5.63, HBA 6, HBD 0, PSA 78.21, QED 0.28
Compound (SMILES): COc1cccc(-n2c(SCc3cc(=O)oc4cc(O)c(O)cc34)nc3ccccc3c2=O)c1
InChIKey: UIJVLXZGLBZCPF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.49, ALogP 4.2, HBA 9, HBD 2, PSA 114.79, QED 0.17
Compound (SMILES): CNc1ccc(SC#N)cc1.Cl
InChIKey: PDIPRJJTIVTNEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 164.23, ALogP 2.3, HBA 3, HBD 1, PSA 35.82, QED 0.54
Compound (SMILES): NC(=O)C1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: BOJKPZJBTFHKKG-UHFFFAOYSA-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 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 353.45, ALogP 3.61, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIKey: BZQUHMAOJLSBRD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.43, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc(Br)cc2O)nc1
InChIKey: LNEIJHADQFDCAH-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.2, ALogP 4.56, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCCCN1CCOCC1)OCO3
InChIKey: XECLOLKCJBOQIH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.55, ALogP 1.43, HBA 8, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): CC(NC(=O)Nc1ccc2c(c1)OCO2)C1CCCO1
InChIKey: UWYFVRAUQZQJTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.31, ALogP 2.1, HBA 4, HBD 2, PSA 68.82, QED 0.89
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1=O
InChIKey: OIVBSYHOGNWSHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.52, ALogP 2.81, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): O=CNn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccco4)c32)c1=O
InChIKey: DTERAJUJALBSQC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.34, ALogP 3.16, HBA 7, HBD 1, PSA 103.16, QED 0.49
Compound (SMILES): O=C(Oc1cccnc1O)c1cccc(Cl)c1
InChIKey: TVVVIJDMLMSZOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.65, ALogP 2.66, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccs1
InChIKey: RVYKLUWAUOHVNV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.47, ALogP 2.71, HBA 5, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)cc1
InChIKey: DCQXSZWEEDQBBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.83, ALogP 4.78, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CSc1nc(NCc2ccco2)c2c3c(sc2n1)CN(C)CC3
InChIKey: KNGXNFUOTHPJKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.48, ALogP 3.61, HBA 7, HBD 1, PSA 54.19, QED 0.58
Compound (SMILES): COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: KPCJTTGVHCCKOZ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.49, ALogP 2.83, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C1CSC(c2ccccc2F)N1c1cc(Cl)ccc1O
InChIKey: CTEPPQNTKSEGLH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.78, ALogP 3.96, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O
InChIKey: OSGNVDXVAYENHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.15, ALogP 3.67, HBA 3, HBD 0, PSA 47.28, QED 0.63
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)c1ccc(Cl)cc1
InChIKey: PZGPTQOABSTCEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.84, ALogP 3.77, HBA 6, HBD 1, PSA 85.09, QED 0.48
Compound (SMILES): COCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: UCBFELSKNKJGSL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.51, ALogP 2.93, HBA 8, HBD 1, PSA 91.68, QED 0.45
Compound (SMILES): c1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: DIFMYNQUXHVQEF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 4.31, HBA 4, HBD 0, PSA 43.85, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2nc(-n3nc(C)cc3C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: HIELBGHOSWCPFP-UHFFFAOYSA-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.53, ALogP 4.15, HBA 8, HBD 0, PSA 70.65, QED 0.5
Compound (SMILES): c1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: MOEKPNVATAZQGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.48, ALogP 3.7, HBA 8, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(C)=O)c(O)c2c1
InChIKey: XQCVESOLVZAKET-UHFFFAOYSA-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 259.26, ALogP 2.32, HBA 5, HBD 1, PSA 76.49, QED 0.68