lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1nc(-c2ccccn2)cs1
InChIKey: JMHHGCDXBKQDBP-UHFFFAOYSA-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 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.8, ALogP 4.02, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(C)Cn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: WFZYXDLGOZSFAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.41, ALogP 4.36, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: YQXXRWPPMHYBJK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.43, ALogP 1.05, HBA 8, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(-c2ccccc2)nc2c1cnn2-c1ccccc1
InChIKey: XRWRJEOYTJSZJC-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 545.67, ALogP 6.07, HBA 8, HBD 1, PSA 90.52, QED 0.18
Compound (SMILES): CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CC
InChIKey: OZFSIKFTRRUDES-ZSOIEALJSA-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 263.36, ALogP 3.45, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12
InChIKey: PPBUKIHVBPNXSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.25, ALogP 1.85, HBA 7, HBD 2, PSA 116.95, QED 0.69
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3s2)cc1
InChIKey: IWQSVMPGXSAKEG-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 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: AADDNCUWOUKCJB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 2.6, HBA 5, HBD 1, PSA 61.04, QED 0.69
Compound (SMILES): O=C(CSC1=NCCS1)Nc1nc2ccccc2s1
InChIKey: NEHDPTGPIWJZLO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.44, ALogP 3.07, HBA 6, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1
InChIKey: RGSXJCBSMXDJGZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.52, ALogP 4.42, HBA 7, HBD 0, PSA 61.12, QED 0.47
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(Sc2nc3ccccc3s2)c2nonc12
InChIKey: BDNBQEJUOYJFPM-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 403.45, ALogP 3.69, HBA 10, HBD 2, PSA 127.21, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WIQZLJFOVUGRSN-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 274.29, ALogP 2.33, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)ccc1OCC(=O)O
InChIKey: UZNMBTIUYFJRRG-PDGQHHTCSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.43, ALogP 2.81, HBA 5, HBD 2, PSA 108.65, QED 0.36
Compound (SMILES): Cc1ccc(CCNC(=O)CCc2cn(Cc3ccccc3C)c3ccccc23)cc1
InChIKey: OPCRRZLVSURGAR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.56, ALogP 5.6, HBA 2, HBD 1, PSA 34.03, QED 0.4
Compound (SMILES): CC(=O)c1ccccc1NC(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C
InChIKey: MNPBEDOQLCVUSN-UNOMPAQXSA-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 405.41, ALogP 2.36, HBA 8, HBD 1, PSA 116.07, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1
InChIKey: FIQOSSLORKDEGE-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.36, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(N3CCC(C)CC3)s2)c1
InChIKey: UHEUGHXFDIJAAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 3.44, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): CCn1c(SCc2cccc(F)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: NEFZWCNYEMIYCM-UHFFFAOYSA-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 514.62, ALogP 5.13, HBA 6, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIKey: YKWNCTRREYGGIE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 415.88, ALogP 3.03, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(C)(=O)=O)cc3)cc(-c3ccccc3)c2c1
InChIKey: CAEBUMXEKSDMMO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 5.25, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): COc1cc(C)c(C(C)C)cc1S(=O)(=O)n1cnc(C)c1
InChIKey: JPQGNDCQMPXOGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.4, ALogP 2.87, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): CCCc1ccc2oc(C(=O)N3CCCC3)c(C)c2c1
InChIKey: OQDQYYKJJNYCBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.36, ALogP 3.93, HBA 2, HBD 0, PSA 33.45, QED 0.85
Compound (SMILES): CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIKey: SYXCGDBAJXDIOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.32, ALogP 2.76, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1
InChIKey: YPHMJHIBPYBVFG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.55, ALogP 4.47, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: NPLJUOZEAUITGO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.37, ALogP 2.86, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1
InChIKey: NOGGEOGVLCVCIF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.41, ALogP 3.29, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C
InChIKey: NNAXODQWZRUYLQ-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 434.54, ALogP 3.89, HBA 6, HBD 0, PSA 76.8, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MXXNVSHHJRUVJF-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 371.42, ALogP 5.36, HBA 5, HBD 1, PSA 68.02, QED 0.46
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)c1
InChIKey: TTXVXHOMGGIINU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.42, ALogP 3.25, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: FVOLIOCMQRRKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.58, ALogP 4.17, HBA 6, HBD 3, PSA 124.77, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-UROMYXJWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XKQZUHZTVITZBT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.42, ALogP 2.51, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CCCn1c2ccc(F)cc2c2nnc(SCCN(CC)CC)nc21
InChIKey: DHZHZLVPBLAMPF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.49, ALogP 3.96, HBA 6, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC
InChIKey: DQBIMMDGCPNLKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.58, ALogP 4.35, HBA 7, HBD 0, PSA 55.13, QED 0.43
Compound (SMILES): O=C(NCC1COc2ccccc2O1)Nc1ccccc1F
InChIKey: IRNDCSAPGMEUML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.31, ALogP 2.79, HBA 3, HBD 2, PSA 59.59, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: VUAJTZUMXHXMEC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.37, ALogP 2.19, HBA 6, HBD 2, PSA 109.25, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(=O)n(C)c2c(C(N)=O)nc(-c3cccc(OC)c3OC)nc21
InChIKey: UWJMSMDLUILZPN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.44, ALogP 1.91, HBA 9, HBD 1, PSA 123.49, QED 0.49
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: KFXPWWLDCOYLCH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.43, ALogP 3.31, HBA 7, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)cc1OC
InChIKey: BNZDLWWWAMKEHO-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 452.47, ALogP 0.99, HBA 8, HBD 1, PSA 111.99, QED 0.59
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O
InChIKey: DXBBXOCJMOGJNI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.31, ALogP 1.59, HBA 5, HBD 4, PSA 141, QED 0.65
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1ccc(Br)cc1
InChIKey: DWELZJWIKCDMMG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.16, ALogP 1.46, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)C1CCCO1
InChIKey: NXHPKTOVPYAVGY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.32, ALogP 2.46, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(Cl)c1O
InChIKey: DMNDXSCVQRPLAD-SOFGYWHQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.79, ALogP 5.07, HBA 5, HBD 1, PSA 85.49, QED 0.5
Compound (SMILES): O=C(c1nnsc1[S+]([O-])c1ccc(Cl)cc1)N1CCOCC1
InChIKey: WMRWVWBYLXHASB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.84, ALogP 1.83, HBA 6, HBD 0, PSA 78.38, QED 0.78
Compound (SMILES): COc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1
InChIKey: LZWRZKGHRQCOTO-ZDUSSCGKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.49, ALogP 3.61, HBA 6, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1
InChIKey: PDGPVPNCIQNQKH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 4.07, HBA 9, HBD 0, PSA 90.44, QED 0.34
Compound (SMILES): COCCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
InChIKey: UVSMCFQNZWZRBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.5, ALogP 3.24, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4ccc(Cl)cc4s3)cc2)CC1
InChIKey: AWONOMOUJUIQSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.02, ALogP 3.17, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)Nc3ccccn3)cc2oc1=O
InChIKey: CMGCCNJBSFJNHW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.34, ALogP 2.82, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cl/C(=N\c1cccc2ccccc12)N(c1ccccc1)c1ccccc1
InChIKey: XWFIEOIMMLRDEE-WJTDDFOZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.86, ALogP 6.9, HBA 1, HBD 0, PSA 15.6, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)c1
InChIKey: AMEXBLWRZMKJDW-XSFVSMFZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.95, ALogP 6.21, HBA 4, HBD 1, PSA 67.05, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(CNC2CCCCCC2)c1
InChIKey: MNFNIGCTFAIZQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.33, ALogP 3.41, HBA 3, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)NC1CCCC1
InChIKey: FVDKMSZYWPTXJH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.44, ALogP 2.79, HBA 6, HBD 2, PSA 101.8, QED 0.65
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccccc1C(=O)O
InChIKey: TUXINTWSYHXSCW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.3, ALogP 2.57, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: CHGYWYUCWXQANR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.3, ALogP 2.42, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)Cc3cnn(-c4ccccc4C)c3)no2)cn1
InChIKey: OBLIWFIHUALZJM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.47, ALogP 3.72, HBA 7, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): CCC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: HBZPNOOQJXGFBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.3, ALogP 3.11, HBA 6, HBD 0, PSA 78.11, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1
InChIKey: XGKIRMXYDHVDBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 3.41, HBA 3, HBD 1, PSA 62.4, QED 0.73
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: RDSGOKFDFSFIQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.56, ALogP 3.29, HBA 10, HBD 2, PSA 118.65, QED 0.35
Compound (SMILES): O=C(Cc1ccc(F)cc1)OCC(=O)c1cc2ccccc2o1
InChIKey: ZYBYYHVLUVVJMS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.3, ALogP 3.54, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): O=C1C(=O)c2c(C(=O)c3ccccc3)coc2-c2ccccc21
InChIKey: WRIVUQGWNCNNGS-UHFFFAOYSA-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 using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 8997.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.29, ALogP 3.56, HBA 4, HBD 0, PSA 64.35, QED 0.54
Compound (SMILES): N#Cc1c(S)nc(-c2ccccc2Cl)c2c1CCCC2
InChIKey: DRCZQXMXMILRTM-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.81, ALogP 4.44, HBA 3, HBD 1, PSA 36.68, QED 0.79
Compound (SMILES): COc1cc(CCNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C)c2)cc(OC)c1OC
InChIKey: TYJGEGGAVDLLFE-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 486.61, ALogP 5.61, HBA 5, HBD 1, PSA 61.72, QED 0.33
Compound (SMILES): O=C(CC[N+](=O)[O-])OCC1OC(O)C(OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])C1OC(=O)CC[N+](=O)[O-]
InChIKey: JMPKPWBLQUWFHQ-ZPQBGBSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 584.4, ALogP -2.35, HBA 18, HBD 1, PSA 307.22, QED 0.08
Compound (SMILES): OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1
InChIKey: OCVRKDMRZFCUEE-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.35, ALogP 4.96, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2O[C@H]([C@@H](Br)[C@H]2Br)[C@H]1C(=O)O
InChIKey: YAUAFDGEUWEBOP-CNWJWELYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.96, ALogP 0.7, HBA 3, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIKey: MFCSRCGXHZOUMY-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 436.29, ALogP 2.13, HBA 9, HBD 0, PSA 87.85, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: NVPAJUXKLYDSOF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): c1csc(-c2ccc3ccccc3n2)c1
InChIKey: KSHYDMGICWRWSL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.29, ALogP 3.96, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1
InChIKey: LLNZVRCHUHIFMZ-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 410.22, ALogP 5.07, HBA 4, HBD 1, PSA 72.45, QED 0.48
Compound (SMILES): CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3
InChIKey: VELGZPKQLVRKPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.65, ALogP 4.72, HBA 9, HBD 1, PSA 85.32, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCCCC1
InChIKey: WRMXDAXXXGNWKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.86, ALogP 4.41, HBA 6, HBD 0, PSA 76.55, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIKey: HOCWIWIJKWYAID-RVDMUPIBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.38, ALogP 6.35, HBA 5, HBD 1, PSA 104.84, QED 0.22
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc3ccccc3c2)cc1
InChIKey: OCHUYZCQFZEMGU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.35, ALogP 3.84, HBA 3, HBD 2, PSA 62.18, QED 0.43
Compound (SMILES): OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1
InChIKey: QIOHYPLXVPVHCS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 553.91, ALogP 4.41, HBA 6, HBD 4, PSA 87.4, QED 0.23
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccccc1
InChIKey: BAAXTWGIWRHQSD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.37, ALogP 3.57, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)c3ccc(C)c(C)c3)C(C)C)n2)c1
InChIKey: FIRRKNUKKVLFKU-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 4.71, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): COc1cc2nc(CN3CCC(Cc4ccccc4)CC3)nc(O)c2cc1OC
InChIKey: WIIGNNUIICEZPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.49, ALogP 3.81, HBA 6, HBD 1, PSA 67.71, QED 0.69
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1c(F)cccc1F
InChIKey: RAIKPRSNESCKFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 410.26, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): O=c1c(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cccn1Cc1ccccc1
InChIKey: ZHQDWRKFEYOOCM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.34, ALogP 5.55, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)C1
InChIKey: AYLKPVLLBBYROR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.6, ALogP 4.38, HBA 8, HBD 0, PSA 55.43, QED 0.37
Compound (SMILES): COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIKey: KVJALMUCYIVJCH-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 419.46, ALogP 1.79, HBA 7, HBD 0, PSA 110.06, QED 0.38
Compound (SMILES): Cc1ccc(/C(O)=C/C2=NCCNC2=O)cc1
InChIKey: ORTSURQBFOLZQZ-WQLSENKSSA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.27, ALogP 1.46, HBA 3, HBD 2, PSA 61.69, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCn2c(nc3ccccc32)C1
InChIKey: TYJTTZXLZOVOKY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.79, ALogP 3.74, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Clc1ccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: DWNTYYLJMWRDTD-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.74, ALogP 5.57, HBA 1, HBD 0, PSA 8.81, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCN3CCOCC3)nc(=O)n1CC2
InChIKey: WOPFUVZIUFBMCM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.44, ALogP 1.19, HBA 8, HBD 0, PSA 75.05, QED 0.74
Compound (SMILES): O=C(COC(=O)C1=COCCO1)Nc1ccc2c(c1)OCO2
InChIKey: JJOSHHMZNWJCAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.26, ALogP 0.79, HBA 7, HBD 1, PSA 92.32, QED 0.82
Compound (SMILES): CC1CCN(c2nc3nonc3nc2Nc2ccc(F)cc2)CC1
InChIKey: QOAOKTPEJLHCBO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.35, ALogP 3.13, HBA 7, HBD 1, PSA 79.97, QED 0.79