lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2nccn2CC)CC1
InChIKey: MXOCSLRZRATQJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.93, ALogP 3.94, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1
InChIKey: WAJHSSMCJJXXER-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
InChIKey: WNSJIRUMXHCWMC-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 387.44, ALogP 2.3, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(S)=Nc2ccc(Br)cc2)cc1
InChIKey: KACOOXAFZOFOBC-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 364.27, ALogP 4.44, HBA 2, HBD 3, PSA 53.49, QED 0.43
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)ccc1F
InChIKey: MQTOOYACLKMCDR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c(OC)c1
InChIKey: DICVPQIQLUJRQF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.44, ALogP 1.17, HBA 10, HBD 3, PSA 151.85, QED 0.46
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: WJGRSDARLVNQGH-NTCAYCPXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.38, ALogP 0.52, HBA 6, HBD 3, PSA 120.5, QED 0.38
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CSc2ccc(C)cc2)cc1OC
InChIKey: MKFQMMJNTOFTCX-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 360.44, ALogP 3.18, HBA 6, HBD 2, PSA 80.64, QED 0.36
Compound (SMILES): CN1C(=O)C(=C2CCCCCC2)SC1=S
InChIKey: RDGHECXJZKGVOA-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 241.38, ALogP 3.08, HBA 3, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cccc(C(C)=O)c2)C1
InChIKey: KYQHDWBVZXYREI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 379.5, ALogP 4.28, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Cc1nn2c3ccccc3n(Cc3ccccc3)c2nc1=O
InChIKey: DBBCUZMOZPPULH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCNc1nc(-c2cc(C)n(Cc3ccco3)c2C)cs1
InChIKey: GINFUDBXTPVGLA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.42, ALogP 4.3, HBA 5, HBD 1, PSA 42.99, QED 0.76
Compound (SMILES): COCCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: ZFYXOZDEQFULRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.54, ALogP 3.37, HBA 6, HBD 1, PSA 89.99, QED 0.63
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCc1cccs1
InChIKey: KIJDHHHUYGJFAW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 3.42, HBA 5, HBD 1, PSA 78.19, QED 0.63
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)OC(C(=O)NCCc1ccccc1)c1cccnc1
InChIKey: NEUZRKZJAJBRKW-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 461.54, ALogP 3.53, HBA 6, HBD 2, PSA 97.39, QED 0.5
Compound (SMILES): CCOC(=O)CN1NC2(CCCC(C)C2)N=C1S
InChIKey: IFZXYOHHFOSZLW-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 271.39, ALogP 1.56, HBA 5, HBD 2, PSA 53.93, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1O
InChIKey: CZBXCNIZJYDXHG-SOFGYWHQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.32, ALogP 3.45, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: GXQCEXOSXALNDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.47, ALogP 3.68, HBA 6, HBD 3, PSA 101.83, QED 0.52
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: KXUCLYHTALQXGI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1ccc(CCC(=O)OCC(=O)c2ccc(C)cc2)cc1
InChIKey: YYWZIXGHTWUEAX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.37, ALogP 3.36, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)COC(=O)CCc2nc(O)c3ccccc3n2)c1
InChIKey: XVMIUCITFQWMEJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.37, ALogP 2.32, HBA 7, HBD 2, PSA 125.2, QED 0.63
Compound (SMILES): Cc1ccnc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c1
InChIKey: FVVUNLVOBZRUOJ-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 368.46, ALogP 2.4, HBA 5, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIKey: BSQQGOPETAIRLH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.45, ALogP 2.49, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=c1nc2sc3ccccc3n2c(=O)n1-c1ccc(Cl)cc1
InChIKey: VSCAHUFEOQIMGP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.77, ALogP 2.71, HBA 6, HBD 0, PSA 56.37, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C
InChIKey: IJCKQYGAOPQCEG-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 489.58, ALogP 4.11, HBA 10, HBD 1, PSA 120.62, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc(F)cc3s2)n(C)c1=O
InChIKey: DSFHTYQNOOHOHF-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 388.38, ALogP 0.82, HBA 9, HBD 1, PSA 103.81, QED 0.56
Compound (SMILES): Brc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1.Cl
InChIKey: IUZAYJDFHJDYKG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.22, ALogP 4.39, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2ccccc12
InChIKey: LGJBLDKSZRZVQD-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 289.43, ALogP 4.25, HBA 5, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): Cc1cc(O)nc(NN=C2C3CC4CC(C3)CC2C4)n1
InChIKey: XTDQQQFNZOWKGE-JXAWBTAJSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 272.35, ALogP 2.71, HBA 5, HBD 2, PSA 70.4, QED 0.81
Compound (SMILES): CCc1ccc2oc(=O)cc(CN3CCN(CCO)CC3)c2c1
InChIKey: PSEBLDPPAVHMEZ-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 316.4, ALogP 1.47, HBA 5, HBD 1, PSA 56.92, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C3CC3)cc2)cc1
InChIKey: CASXYKFSVICGKG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 252.31, ALogP 3.95, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)Cc1ccccc1F.O=C(O)C(=O)O
InChIKey: PMDNOTINRWYVHZ-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 229.3, ALogP 3.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c1
InChIKey: ZXOWYCCNZVWSHB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.44, ALogP 4.11, HBA 4, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIKey: KMBXBTKPUNFFIS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.37, ALogP 1.96, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1O
InChIKey: ZNJOQZKBNQBJLS-UHFFFAOYSA-O
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 417.45, ALogP 1.87, HBA 6, HBD 2, PSA 109.63, QED 0.29
Compound (SMILES): Cc1cccc(OCCNC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1
InChIKey: AOJRLYOUAGXQNN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 460.41, ALogP 5.52, HBA 5, HBD 1, PSA 90.7, QED 0.27
Compound (SMILES): Cc1nn(C(=O)c2cccs2)c(C)c1CN1C(=O)c2ccccc2C1=O
InChIKey: DWWQWDCINYNCAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.41, ALogP 3.05, HBA 6, HBD 0, PSA 72.27, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)nc2n1
InChIKey: LLHXSMONYOQRLC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5430 nM (pChEMBL 5.264999866485596)
Descriptors: MW 460.81, ALogP 5.65, HBA 4, HBD 0, PSA 32.26, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: KWCOAHYOUHLNBF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.31, ALogP 2.95, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc2c(c1)OCO2
InChIKey: WBMHKXBTSVEAPS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.41, ALogP 1.93, HBA 7, HBD 0, PSA 69.48, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)CC1
InChIKey: DDRGXHNWSDHPAP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 558.36, ALogP 4.78, HBA 5, HBD 0, PSA 70.81, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(OC)c1
InChIKey: IACJRKQQVFEXRZ-WOJGMQOQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.45, ALogP 3.8, HBA 6, HBD 1, PSA 97.65, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c1
InChIKey: GTHMKPJXNPBUQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 2.12, HBA 5, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): Cc1cc(=O)c2ccccc2n1Cc1ccccc1
InChIKey: CRVXOPAQECOJBS-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 249.31, ALogP 3.36, HBA 2, HBD 0, PSA 22, QED 0.68
Compound (SMILES): Cc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1
InChIKey: VBVGKWLNEXFDDC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.45, ALogP 4.63, HBA 7, HBD 0, PSA 78.36, QED 0.27
Compound (SMILES): COc1ccc(CN(C2CCCCC2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIKey: BIKCOAYAINIYAN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 510.68, ALogP 3.72, HBA 6, HBD 0, PSA 93.22, QED 0.51
Compound (SMILES): CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1C(C)C
InChIKey: TZDSMCMOIBRKKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.35, ALogP 2.36, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1
InChIKey: PINQLYGFXYWCRA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.9, ALogP 3.55, HBA 9, HBD 0, PSA 95.81, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIKey: LWVUAWHWEMYMOW-QINSGFPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.44, ALogP 3.21, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): Cc1cc2n(c1)CCn1c(C)ccc1-2
InChIKey: QLIHBRGJBGRMPH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 3905.74 nM (pChEMBL 5.409999847412109)
Descriptors: MW 186.26, ALogP 2.59, HBA 2, HBD 0, PSA 9.86, QED 0.6
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: FHVWFSSNSXOXNC-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 382.51, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1
InChIKey: DSOPGKFNVNVBPT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.32, ALogP 2.06, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1F
InChIKey: SKFKLHNISHMJSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.3, ALogP 4.12, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C)Oc3ccccc3)ccc2C)c(C)c1
InChIKey: MLPIZABXQXCIMW-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 438.55, ALogP 4.82, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(CSCc1ccccc1Br)NNC(=S)NCc1ccco1
InChIKey: BHTSRXUFRAESFK-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 414.35, ALogP 2.97, HBA 4, HBD 3, PSA 66.3, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1
InChIKey: MSNOLCKQZRSGKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.41, ALogP 4.53, HBA 8, HBD 0, PSA 104.66, QED 0.4
Compound (SMILES): COCC(=O)c1[nH]c2ccccc2c1C
InChIKey: SQAVRXHTSRPTBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.24, ALogP 2.31, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIKey: QJIPYNXWAJDKAR-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 418.45, ALogP 2.33, HBA 7, HBD 1, PSA 97.55, QED 0.49
Compound (SMILES): Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: UTWUQWVFKNZWGX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.38, ALogP 1.17, HBA 7, HBD 3, PSA 140.92, QED 0.72
Compound (SMILES): CCc1cc(C)cc(OCCNC(=O)c2cncc(Br)c2)c1
InChIKey: MWDVHWZHTURERL-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 363.26, ALogP 3.52, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(OCC(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIKey: CUTUECHMSUWIPQ-WQRHYEAKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.45, ALogP 3.8, HBA 6, HBD 1, PSA 97.65, QED 0.41
Compound (SMILES): CCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3
InChIKey: YAKIUGZFQXVHDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.55, ALogP 4.33, HBA 8, HBD 1, PSA 116.36, QED 0.31
Compound (SMILES): Cc1sc2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccccc3)c2c1C
InChIKey: ODZPMKDOCHMVKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.55, ALogP 3.58, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C
InChIKey: STAYIHPHUMKIAA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.6, ALogP 4.57, HBA 10, HBD 1, PSA 112.14, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: LYCSQYGDKXPKPY-AWEZNQCLSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 3.15, HBA 7, HBD 4, PSA 151.51, QED 0.44
Compound (SMILES): COc1cc(Sc2ccc(C)cc2)c(OC)cc1N.Cl
InChIKey: PNHMLWOAHKYTNQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.37, ALogP 3.75, HBA 4, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CCc1c(C)nc(SCC(=O)c2cccs2)c(C#N)c1C
InChIKey: CGPWPWUTUZQROJ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 36695 nM (pChEMBL 4.429999828338623)
Descriptors: MW 316.45, ALogP 4.17, HBA 5, HBD 0, PSA 53.75, QED 0.61
Compound (SMILES): O=C(O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: ZDSSCYCDBASEJQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.18, ALogP 0.8, HBA 3, HBD 3, PSA 103.7, QED 0.65
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccccn1)C2=O
InChIKey: NDNKFJJPGJIJHH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.42, ALogP 1.24, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1
InChIKey: NTNFVQUAJMSDFP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.29, ALogP 2.62, HBA 6, HBD 1, PSA 89.9, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2ccccc12
InChIKey: HXIKAEAULDUNBD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 262.31, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): Nc1ccnc(C(F)(F)F)c1C(=O)c1ccccc1
InChIKey: KJDWEDCXDHPTEP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.22, ALogP 2.91, HBA 3, HBD 1, PSA 55.98, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)nc(O)nc2O)CC1
InChIKey: KXQMKHZXFUPISW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.87, ALogP 1.67, HBA 7, HBD 2, PSA 106.86, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BXJBGRPTICYMQE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.86, ALogP 3.11, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIKey: HASSABRWXYDSEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.16, ALogP 5.03, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: DIALWNIRPSEJKK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.55, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.33
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: COFSDZIGKXLHKR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.51, ALogP 4.6, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1
InChIKey: ALESYBZBLIOROR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.47, ALogP 2.41, HBA 7, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CC2SC(NCCc3ccccc3)=NC2=O)cc1
InChIKey: IEPXMDMUXQOWOE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.53, ALogP 2.57, HBA 5, HBD 2, PSA 79.79, QED 0.66
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: NJTAGSUKUUIVFT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.52, ALogP 2.82, HBA 4, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): c1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: XLCADHFWQMINBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 287.33, ALogP 3.53, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCCC1
InChIKey: NYKAEXUQCRMOFL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 2.77, HBA 4, HBD 2, PSA 74.43, QED 0.85
Compound (SMILES): O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccc(F)c(F)c1
InChIKey: VEIPFOXKDZCTSO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 510.56, ALogP 2.63, HBA 7, HBD 3, PSA 109, QED 0.48
Compound (SMILES): Nc1nc2c(-c3ccc(Br)cc3)nnn2c2ccccc12
InChIKey: VJSJQHOXJLXWRP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.18, ALogP 3.29, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1
InChIKey: JTUAEFMENMPEQU-YADARESESA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1985 nM (pChEMBL 5.702000141143799)
Descriptors: MW 449.55, ALogP 4.18, HBA 5, HBD 3, PSA 96.47, QED 0.5
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C
InChIKey: VRWVKFSWFHWUIV-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 445.36, ALogP 4.94, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc3ccccc3c(=O)s2)c(OC)c1
InChIKey: CWBSGESTNWSNGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 3.42, HBA 6, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(COc2ccsc2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: FLACUGYFGVWKDN-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 373.86, ALogP 5.24, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CCl)c(C)c1
InChIKey: MZTGUDQVUJJYCK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.66, ALogP 2.48, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(OC)cc1
InChIKey: GBBQNTIVUIGNJS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 508.6, ALogP 4.23, HBA 7, HBD 2, PSA 120.76, QED 0.4