lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: SMIZARRMWRWCIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.81, ALogP 1.46, HBA 10, HBD 1, PSA 139.42, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1
InChIKey: NYQBHBXODXDEOK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.54, ALogP 3.74, HBA 7, HBD 1, PSA 114.63, QED 0.44
Compound (SMILES): C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12
InChIKey: SLWJVQQNDGLXTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.69, ALogP 6.12, HBA 3, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(C)n(Cc2ccco2)c1C
InChIKey: SZHAVSWLJWZGAW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.3, ALogP 2.32, HBA 6, HBD 0, PSA 70.67, QED 0.81
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1
InChIKey: CJAYLWPHCVWFTG-QQROTITISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 439.47, ALogP 0.43, HBA 6, HBD 3, PSA 143.19, QED 0.57
Compound (SMILES): O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1
InChIKey: JGDVEASUBBNKOX-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 323.35, ALogP 1.79, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CCC(C)NCCCCOc1ccc(Cl)cc1C.O=C(O)C(=O)O
InChIKey: YNVQGWWYWANXKI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.82, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): N#Cc1cccc(NC(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1.[Cl-]
InChIKey: FABGCBGHMGFXQP-UHFFFAOYSA-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 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 413.42, ALogP 4.18, HBA 3, HBD 1, PSA 61.7, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: SLIOWMRDMHQCRX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.31, ALogP 3.28, HBA 4, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): NC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: UOIBKMXCQONFQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 2.89, HBA 6, HBD 2, PSA 100.15, QED 0.85
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIKey: RWQDKGXDGDFTBU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.47, ALogP 2.56, HBA 7, HBD 2, PSA 136.87, QED 0.31
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2sc(C)nc2C)CC1
InChIKey: JNVQJPRUHLVSFI-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 416.54, ALogP 3.8, HBA 6, HBD 0, PSA 68.73, QED 0.67
Compound (SMILES): C/C(NCCCN1CCOCC1)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIKey: FOHSCEQAZGVTHV-BMRADRMJSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.45, ALogP 1.16, HBA 6, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): Fc1cc(F)cc(NC(S)=Nc2ccccc2N2CCOCC2)c1
InChIKey: YRYHDDZLNCRYJC-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 349.41, ALogP 3.83, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F
InChIKey: LWEOONGDWNRHRN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.31, ALogP 3.67, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1
InChIKey: YUSDPLXQIACPQU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.88, ALogP 4.33, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3sc(C)c(C)c23)no1
InChIKey: NJMSPMSFXZTGAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.43, ALogP 3.34, HBA 7, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Br)o2)S1
InChIKey: KVBCRNFQORADEB-HWKANZROSA-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 274.1, ALogP 2.37, HBA 4, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O
InChIKey: SQKUATVLPMTXAZ-MDZDMXLPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.71, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): CC(=O)N1CCN=C1SCc1ccccc1
InChIKey: YQDUEZLTIQERIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.32, ALogP 2.14, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): Cc1cc(C(=O)COC(=O)Cc2nnc(O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: SVXWVHGXTGMANL-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 459.46, ALogP 3.44, HBA 9, HBD 1, PSA 112.77, QED 0.34
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1cccs1
InChIKey: FPFZNOUMXIDUMU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.39, ALogP 2.55, HBA 3, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21
InChIKey: KRBJKCDCBFFGBZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.5, ALogP 2.93, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ITTLSXQKELFKCX-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 381.5, ALogP 1.52, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIKey: KMOVBVCSKOVTOF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.31, ALogP 2.43, HBA 7, HBD 1, PSA 117, QED 0.5
Compound (SMILES): CC1(c2ccccn2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: SQBZVSZHPKOQSX-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 312.38, ALogP 4.24, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)c1cccs1
InChIKey: GFINWUIVKGIGFX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.51, ALogP 5.53, HBA 5, HBD 0, PSA 53.75, QED 0.42
Compound (SMILES): O=C(O)Cc1c[nH]c2cccc(O)c12
InChIKey: IGOSTOCJEXIQIA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): O=c1c2ccccc2cnn1-c1ccc(Br)cc1
InChIKey: PSGHMUSVWHDVRN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 301.14, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: LREIZVPNWHFRTC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.9, ALogP 1.63, HBA 6, HBD 1, PSA 110.01, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ncc(Br)cc2Br)cc1
InChIKey: YGEOJKFJMYWQCK-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 511.24, ALogP 5.33, HBA 4, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C)c2C)cc1
InChIKey: DEAUJTDWFWZDHU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.5, ALogP 5.25, HBA 4, HBD 0, PSA 56.26, QED 0.62
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccc1
InChIKey: KCBFBWRFVMJJLT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.6
Compound (SMILES): Cc1ccc(C(O)CN2C3=NCCCN3c3ccccc32)cc1.Cl
InChIKey: NTZDBMAHWBXWSB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 307.4, ALogP 3.11, HBA 4, HBD 1, PSA 39.07, QED 0.95
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1
InChIKey: ZWUQMCYVODCLFR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.53, ALogP 3.76, HBA 7, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): Br.COc1ccc(OCC(=O)NN2Cc3ccccc3C2=N)cc1
InChIKey: JXRZGWBBPRHAKS-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 311.34, ALogP 1.95, HBA 4, HBD 2, PSA 74.65, QED 0.88
Compound (SMILES): CC(NC(=O)c1cc(COc2ccc3ncccc3c2)on1)c1ccc(F)cc1
InChIKey: WTZRWGVMBROIEU-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 391.4, ALogP 4.43, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2cccn2C)c1
InChIKey: WMYISCNKNCTLGM-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 273.4, ALogP 3.54, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): CCCCCCCC(=O)Oc1ccc(C(=O)Nc2cc(C)on2)cc1
InChIKey: SGVFTWBVABCADA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.41, ALogP 4.5, HBA 5, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): COc1cccc(CN2CCN(C(=O)CC(C)C)CC2)c1
InChIKey: JIDPCINGOJTBFK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.41, ALogP 2.39, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(Cl)cc1Cl
InChIKey: PNUXAQPTSOKFHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.29, ALogP 6.39, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): O=C1C2CCCN2C(c2cccc(F)c2)N1c1cccc(Cl)c1
InChIKey: DBECWDJCJBSIMI-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 330.79, ALogP 3.99, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: KZXOSRXIKLPMRA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.53, ALogP 2.62, HBA 4, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: IQIAVCUUQIGJPO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.26, ALogP 3.14, HBA 4, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC1CCCC1
InChIKey: ANTWMSCFYRBJGC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  979 nM (pChEMBL 6.008999824523926)
Descriptors: MW 326.74, ALogP 2.46, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCCc2ccccc2)s1
InChIKey: AUQPEDZOISHTEY-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 259.37, ALogP 3.42, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1
InChIKey: ZUKAYXLBAACKNP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.26, ALogP 3.35, HBA 4, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2cccc(C)c2)cc1
InChIKey: GYYSPBWKADYKJV-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 377.42, ALogP 1.34, HBA 5, HBD 3, PSA 113.6, QED 0.63
Compound (SMILES): Cc1noc(N)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: HVLKFLDXBOLEBS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.34, ALogP 3.12, HBA 4, HBD 2, PSA 81.15, QED 0.88
Compound (SMILES): CNC(=O)c1sc(Nc2ccc(OCc3ccccc3)cc2)nc1C
InChIKey: SRUADQCTPDPTDN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 4.13, HBA 5, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1CC(C)C
InChIKey: QVRWXYBODPTNQQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.48, ALogP 4.53, HBA 3, HBD 1, PSA 36.85, QED 0.74
Compound (SMILES): Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IRZQRIFANNNJMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.47, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCOc1ccc(NCC(=O)c2ccc(C)cc2)cc1
InChIKey: DKRCRVBNRGEYMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.34, ALogP 3.69, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1CCCC(NC(=O)Cc2ccc(Br)cc2)C1C
InChIKey: LPMPPYTYFNJDFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.26, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: GMFYMNQILLWHSO-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 421.93, ALogP 4.45, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)N1CCOCC1.O=S(=O)(O)O
InChIKey: YVYYGIZGQDKVHB-VSORCOHTSA-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 312.41, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: GZNCMWBKSPZEFS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.32, ALogP 3.69, HBA 5, HBD 2, PSA 114.48, QED 0.54
Compound (SMILES): CN(C(=O)CCc1nnc(CCCCc2ccccc2)o1)C1CC(C)(C)NC(C)(C)C1
InChIKey: IDDYGXOICRRQLI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.61, ALogP 4.34, HBA 5, HBD 1, PSA 71.26, QED 0.6
Compound (SMILES): CCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O.O=C(O)C(=O)O
InChIKey: MJFZPUBZNNCGFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.36, ALogP 3.82, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(CCC(=O)c1cccs1)Nc1ccc(N2CCCCC2)cc1
InChIKey: NERJZUSCPGEKKA-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 342.46, ALogP 4.34, HBA 4, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O
InChIKey: ZEQIKELWVWUJHJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.37, ALogP 0.96, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1
InChIKey: NHXSIYQLEIKTCY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.29, ALogP 2.62, HBA 5, HBD 1, PSA 64.11, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: BTPRCGPGOMONJP-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 334.33, ALogP 3.27, HBA 6, HBD 0, PSA 74.33, QED 0.32
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1
InChIKey: KOBCAIVFDHVLSD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.39, ALogP 2.91, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F
InChIKey: LRVPCVSUSMQZHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.47, ALogP 3.67, HBA 5, HBD 2, PSA 90.65, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UQNKURYEHZSUOM-UHFFFAOYSA-O
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  5960 nM (pChEMBL 5.224999904632568)
Descriptors: MW 513.55, ALogP 5, HBA 5, HBD 1, PSA 107, QED 0.32
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c1)C2=O
InChIKey: KMCZLIYQWQGVKP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 461.93, ALogP 2.92, HBA 6, HBD 1, PSA 117.85, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1
InChIKey: VDOZPBVUHJBTDL-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 455.54, ALogP 5.5, HBA 8, HBD 0, PSA 78.86, QED 0.29
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2
InChIKey: RUPHVWDWYDRLIA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.73, ALogP 2.55, HBA 6, HBD 0, PSA 74.72, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: FRXVSOQFDPMKKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 2.02, HBA 6, HBD 1, PSA 73.32, QED 0.69
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc2ccccc2s1
InChIKey: QHGRAOZSRLWGFT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.48, ALogP 4.18, HBA 4, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)ccc1O
InChIKey: XCEBJUDMNQTVSG-SOFGYWHQSA-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 387.48, ALogP 3.38, HBA 5, HBD 1, PSA 76.07, QED 0.62
Compound (SMILES): O=C(OCC(=O)N1CCCCC1)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIKey: QGOJFLMFMPZWIO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.91, ALogP 2.92, HBA 8, HBD 2, PSA 156.15, QED 0.26
Compound (SMILES): CC(=O)NCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIKey: UIMYHFOCFBFYJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.39, ALogP 0.71, HBA 4, HBD 3, PSA 112.57, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCCc3ccccc3)c(C)o2)cc1
InChIKey: PIDBTELNEBDRSX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.54, ALogP 3.96, HBA 4, HBD 1, PSA 78.19, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIKey: GRSGTNWEWNBDKV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.47, ALogP 3.49, HBA 5, HBD 2, PSA 83.03, QED 0.75
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1
InChIKey: ZPBCHNWAYMMBCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 550.44, ALogP 5.88, HBA 7, HBD 1, PSA 112.43, QED 0.1
Compound (SMILES): CCNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: GIJYGRLHNVZBPZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.39, ALogP 3.1, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1
InChIKey: OSTIGBWPKFBVSL-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 387.44, ALogP 3.68, HBA 6, HBD 1, PSA 81.41, QED 0.55
Compound (SMILES): COc1ccc(C(=NNc2ccccc2C(=O)O)c2ccc(OC)cc2)cc1
InChIKey: UCMMLUOVWVNVDJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.41, ALogP 4.27, HBA 5, HBD 2, PSA 80.15, QED 0.48
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1CCc2ccccc2C1
InChIKey: YCSRNDAFSDLRIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.33, ALogP 3.51, HBA 1, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): CCOc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: ROXBYHDCTKAQQG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.44, ALogP 4.3, HBA 6, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)CC1
InChIKey: NLSOOFPLXGBUJT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.5, ALogP 0.78, HBA 6, HBD 0, PSA 100.12, QED 0.73
Compound (SMILES): CCCCCCN1C=CC=C/C1=C/C=C(C#N)C#N
InChIKey: NAINCYHPYCPJEE-YBEGLDIGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.35, ALogP 3.81, HBA 3, HBD 0, PSA 50.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)c1
InChIKey: YEQOIPOXVQAWPR-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 339.32, ALogP 3.01, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCCCn3ccnc3)no2)c1
InChIKey: YUZSRIYULTYUIB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.36, ALogP 2.37, HBA 6, HBD 1, PSA 82.18, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: UWGLGCIJYJIUTE-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 471.74, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)no1
InChIKey: GZSPUBPBBNRBES-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.19, ALogP 3.24, HBA 6, HBD 1, PSA 90.66, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HTRGVZFMYPJGKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.32, ALogP 5.03, HBA 3, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: STTDXJDJQQYOPK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.3, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): N=C(NOC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: FEZMNZAMHCKNQD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.74, ALogP 3.09, HBA 4, HBD 2, PSA 62.18, QED 0.5