lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1NC(=S)N(C2CCCCC2)C1=O
InChIKey: YSTZOLLAIWSMNH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.34, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): N#CCCN(C(=O)COc1ccc(F)cc1Br)c1ccccc1F
InChIKey: JKHOESBIJYUUFU-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 395.2, ALogP 4.05, HBA 3, HBD 0, PSA 53.33, QED 0.74
Compound (SMILES): CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1
InChIKey: YFAHCXLJNIZRAU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.45, ALogP 5.49, HBA 5, HBD 0, PSA 53.06, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)c(OC)c1
InChIKey: HHUOJAWFHQWMGG-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 326.31, ALogP 2.1, HBA 6, HBD 1, PSA 90.65, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: GLOYXUFQPRVFGC-VXPUYCOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 = 6845 nM (pChEMBL 5.170000076293945)
Descriptors: MW 497.55, ALogP 2.73, HBA 7, HBD 2, PSA 116.25, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1Cl
InChIKey: OKYUJZQDBSZTCU-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 390.9, ALogP 6.38, HBA 3, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): COC(=O)C1(CCSC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21
InChIKey: NUGKYDROHPXWAX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 526.61, ALogP 3.02, HBA 9, HBD 1, PSA 111.24, QED 0.3
Compound (SMILES): CC(C)(C)SCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GMKDELJLYVOQBH-RMKNXTFCSA-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 308.4, ALogP 3.26, HBA 4, HBD 1, PSA 72.24, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(N(C)C)cc2)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1
InChIKey: ZWRXWRJMTZOPCG-DEDOGFMKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.63, ALogP 6.48, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)c(F)cc1Cl
InChIKey: JSAFZNSSVSZCBE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.7, ALogP 3.64, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccc([N+](=O)[O-])c1
InChIKey: YYSDAGVXAVMNPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.16, ALogP 4.67, HBA 5, HBD 0, PSA 82.33, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: JZSSNGMOABOMSP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.38, ALogP 2.6, HBA 6, HBD 1, PSA 78.62, QED 0.87
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: NJIZGLKLFKOZDT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.6, ALogP 3.86, HBA 6, HBD 1, PSA 88.18, QED 0.51
Compound (SMILES): CC(C)(C)Nc1c(-c2cccs2)nc2ccccn12
InChIKey: ORDKAKDRMJQWGP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.39, ALogP 4.27, HBA 4, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): N#CCC(=N)N1CCN(c2ccccc2)CC1
InChIKey: SMPYKXBCFAWGFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.3, ALogP 1.7, HBA 3, HBD 1, PSA 54.12, QED 0.62
Compound (SMILES): CC(Sc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
InChIKey: KDOVANNCSRGMGT-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 450.57, ALogP 3.44, HBA 8, HBD 2, PSA 92.27, QED 0.5
Compound (SMILES): CCS(=O)(=O)NCCc1cc2ccc(C)cc2nc1O
InChIKey: RNIFXJNOJWHTPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.38, ALogP 1.73, HBA 4, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1
InChIKey: LHUKOASZSVQWLA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.36, ALogP 2.62, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCCC1
InChIKey: VOTYJZKOTQRXSE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.9, ALogP 4, HBA 4, HBD 1, PSA 58.1, QED 0.68
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCC(C)C)cc12
InChIKey: AUQGAUMQKXUNEM-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 385.58, ALogP 4.04, HBA 4, HBD 2, PSA 43.76, QED 0.46
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(C2CC2)s1
InChIKey: BFJGFNIHKHWTRG-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 392.51, ALogP 2.13, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCc3ccccc3C2)s1
InChIKey: XWBNXNPYMCYTKF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.04, ALogP 3.99, HBA 7, HBD 0, PSA 84.41, QED 0.55
Compound (SMILES): O=C(NC(=O)c1cccc(F)c1)Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: PQCIMCOGCNHIKS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.31, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1cccc(O)c1
InChIKey: UCVCWEUPYONQSM-NDENLUEZSA-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 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1N1CCCCC1
InChIKey: GVGLFTUMXIJPKX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.38, ALogP 4.13, HBA 8, HBD 0, PSA 107.94, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1F
InChIKey: GANCFWCPTWMKFA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.41, ALogP 3.15, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CC(C)NC(=O)C1CCCN(S(C)(=O)=O)C1
InChIKey: SDMPUCFGFNUMDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.35, ALogP 0.18, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CC1
InChIKey: COCUPSQZVJKBIO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 201.23, ALogP 1.91, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: LHJTXWQAMBCQSE-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 3.68, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): Cc1cc(Nc2ccccc2)nn1C(=O)c1ccccc1
InChIKey: SLIKGSCDUVUCDG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.33, ALogP 3.62, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)c1cc(C)oc1C)c1ccccc1
InChIKey: PMNVYXQILXESCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.44, ALogP 4.75, HBA 5, HBD 1, PSA 77.77, QED 0.61
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)Cc1ccccc1
InChIKey: VQPOMFSNDNPIOY-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 401.48, ALogP 2.86, HBA 6, HBD 0, PSA 57.23, QED 0.42
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)N1CCCCCC1
InChIKey: RXYOXCJOFGRJCA-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 4733 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.48, ALogP 3.7, HBA 5, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccccc1
InChIKey: LVJLMFNHFSOLJO-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 367.39, ALogP 2.87, HBA 7, HBD 1, PSA 96.53, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(N=C(S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl
InChIKey: CZEUXLLHWHUTFN-IZZDOVSWSA-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 472.78, ALogP 4.61, HBA 3, HBD 4, PSA 90.79, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccccc1)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIKey: QUIKMEYCMPUZEX-OUKQBFOZSA-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 373.44, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): COc1ccc(CNC2=NN=C(c3ccc(Cl)cc3)CS2)cc1
InChIKey: JBYKHFPIMBVYDK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.86, ALogP 3.95, HBA 5, HBD 1, PSA 45.98, QED 0.91
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc2[nH]c(-c3ccco3)nc2c1
InChIKey: KGMYIPDZUKPDQQ-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 329.32, ALogP 3.62, HBA 4, HBD 1, PSA 79.2, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c3c(cccc13)CC2)c1ccco1
InChIKey: DDKDZIDDFRMXPJ-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 263.3, ALogP 3.78, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)n2CC)cc1
InChIKey: WDSUOCAOELSIFX-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 513.69, ALogP 4.07, HBA 7, HBD 0, PSA 88.4, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C\C(=O)O)cc3)CC2)c1
InChIKey: NZZJNGKYFGFRMH-KTKRTIGZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.43, ALogP 2.9, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIKey: XPLPTUWDJQHVAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.92, ALogP 2.58, HBA 5, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)n1
InChIKey: MRGBMGDYUADXTP-OQLLNIDSSA-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 344.82, ALogP 4.28, HBA 4, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CCOc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1
InChIKey: PHMCYPXIQASMLF-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 359.45, ALogP 2.49, HBA 6, HBD 0, PSA 64.55, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1
InChIKey: YVUAINZFIAOZJF-MDZDMXLPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.88, ALogP 3.36, HBA 5, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Brc1cccc(OCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: GOUARTNNDYETLL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 284.2, ALogP 3.31, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): N#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1
InChIKey: LZEJAFSTCOOANR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.37, ALogP 2.07, HBA 7, HBD 0, PSA 76.5, QED 0.68
Compound (SMILES): O=C(Nc1c(Cl)ccc2nsnc12)c1cccnc1
InChIKey: CTYXLJINFMRVEK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.74, ALogP 2.99, HBA 5, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ncc(C)s2)o1
InChIKey: PRFUNNHVZVUDIV-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.31, ALogP 3, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: NGHKXFIENNHBSD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.55, ALogP 2.7, HBA 7, HBD 0, PSA 64.01, QED 0.56
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cc(Br)ccc3OC)cc21
InChIKey: NNRYZIXRYDNVQV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.4, ALogP 4.47, HBA 6, HBD 1, PSA 68.5, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1)c1noc2c1CCCC2
InChIKey: GZKKTOQLZKKUAZ-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 243.27, ALogP 2.2, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): COc1ccc(C(=O)CCN2CCCCCC2)cc1.Cl
InChIKey: QMOCXMUWALVWAH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: HLUPYAKKSXUGSB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.35, ALogP 4.2, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2
InChIKey: VFPONPAEUBTKFX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 3.3, HBA 7, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): CCCCN(C)C(=O)c1cc2cc3cc(OC)ccc3nc2o1
InChIKey: NLRPMHVQESHVAL-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 312.37, ALogP 3.86, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1
InChIKey: AHOQBMMKXUYLMD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 348.32, ALogP 2.4, HBA 6, HBD 1, PSA 110.89, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)cc1
InChIKey: ZMVODFSBYRYYEM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.51, ALogP 3.25, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(S)=Nc2ccccc2C)cc1
InChIKey: XLIYJJAKKKXIRW-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 350.49, ALogP 5.52, HBA 2, HBD 1, PSA 28.74, QED 0.37
Compound (SMILES): CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIKey: SNXRBTTWJFSXIQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 1.48, HBA 8, HBD 1, PSA 86.21, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1
InChIKey: KIPSTRBADNXAAL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.64, ALogP 4.8, HBA 7, HBD 1, PSA 105.67, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIKey: FGVRWAVMOLPJKA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.39, ALogP 2.9, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: CPMUZVRDGXEAOX-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 344.4, ALogP 2.07, HBA 4, HBD 2, PSA 95.16, QED 0.76
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc(O)c2ccccc2n1
InChIKey: IQEOFRJWEZJVJS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.44, ALogP 3.22, HBA 5, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: PFXKLAPVGJAACY-BJMVGYQFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.32, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)nc(OC)n1
InChIKey: VVPPJZCCIMWZMF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.3, ALogP 2.05, HBA 7, HBD 1, PSA 99.64, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)NC2CCCCCCC2)c1
InChIKey: LSDGKZSLZIIDBQ-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 276.38, ALogP 3.93, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4
InChIKey: JAUQQDCCHMQDBN-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 379.44, ALogP 3.31, HBA 6, HBD 1, PSA 76.61, QED 0.59
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LESNIINNAAZFGP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.55, ALogP 3.55, HBA 4, HBD 1, PSA 71.41, QED 0.66
Compound (SMILES): Cc1ccccc1-n1nnnc1SCCCC(=O)c1ccc(F)cc1
InChIKey: LYQCFLCBSAUWOG-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 356.43, ALogP 3.87, HBA 6, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): CCn1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cn1
InChIKey: QKTHQIZXAVRZMU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.35, ALogP 1.94, HBA 6, HBD 2, PSA 102.09, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(C(C)=O)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: MFBLBMJTQWVGJV-WDNDJHOTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.59, ALogP 6.48, HBA 3, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): O=C(O)CC(NC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HDSRDYQZKKOZAQ-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  7880 nM (pChEMBL 5.103000164031982)
Descriptors: MW 418.45, ALogP 4.45, HBA 4, HBD 2, PSA 109.54, QED 0.39
Compound (SMILES): CCCc1c2ccccc2nc2ccccc12
InChIKey: ZSGMOQYDNJRFDX-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 221.3, ALogP 4.34, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIKey: QPDPTJGVUMLSNR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.39, ALogP 3.24, HBA 6, HBD 0, PSA 49.05, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN2CCN(C(=O)c3cccs3)CC2)c1.O=C(O)C(=O)O
InChIKey: MVZPVKYEOBSTMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.45, ALogP 2.72, HBA 5, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: KPPKJKJJSVJTHQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.37, ALogP 2.12, HBA 3, HBD 0, PSA 53.76, QED 0.87
Compound (SMILES): CC1CCCN(CCOCCOc2ccccc2-c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BCODXIGSXSNABZ-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 339.48, ALogP 4.48, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1
InChIKey: KXSWPUSNEYBZIU-LFYBBSHMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 499.57, ALogP 2.82, HBA 8, HBD 3, PSA 131.54, QED 0.32
Compound (SMILES): Clc1ccccc1Cn1nnc2c(N3CCCC3)ncnc21
InChIKey: WIGRRKPGHRGTMM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.78, ALogP 2.52, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NCc1cccs1
InChIKey: PSNOACQMJBVQHB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.45, ALogP 4.31, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIKey: PJMDPCVZZCGXSF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 1.91, HBA 8, HBD 0, PSA 88.36, QED 0.48
Compound (SMILES): NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: BDZPNMZNYLJNKG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.34, ALogP 2.36, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: JBUNAWNJEZPQEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.46, ALogP 3.39, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): COCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)[nH]n1
InChIKey: AGADUESJZAZBFY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.45, ALogP 1.62, HBA 5, HBD 2, PSA 96.55, QED 0.72
Compound (SMILES): Cc1ccc(NNC(=O)c2ccc(Cl)cc2)nn1
InChIKey: PTNWYMABEBWFTE-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 262.7, ALogP 2.2, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: RVXOTSWVNOHJFY-ZBFCSYKESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.41, ALogP 4.03, HBA 7, HBD 1, PSA 122.03, QED 0.46
Compound (SMILES): COc1ccc(N=C(S)N2CCN(C/C=C/c3ccccc3)CC2)c(OC)c1
InChIKey: LNJLPBCENUBRKP-RMKNXTFCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.54, ALogP 3.95, HBA 4, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIKey: YHXAHURDOPRQCT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 4465 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.34, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: QNZBNOFPZQVELT-OENGIGCFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 400.48, ALogP 2.98, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=c1cc(O)c2ccccc2n1Cc1ccccc1F
InChIKey: AOPFLEHHPJSBPC-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 269.28, ALogP 2.89, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IODUHUPZLCAWSC-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 354.41, ALogP 0.87, HBA 7, HBD 3, PSA 135.27, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)CC1c2ccccc2CC(C)(C)N1C
InChIKey: UKYROQSLELFTPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.45, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc(C)nc3)C2)cc1
InChIKey: RQVCVRSJCAMWOU-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 354.48, ALogP 3.85, HBA 4, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)cc1
InChIKey: GCSCJHQIJXOJDI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.4, ALogP 2.35, HBA 6, HBD 1, PSA 96.02, QED 0.49