lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCCN1CCOCC1
InChIKey: GAEARGBIQYZGCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.94, ALogP 3.57, HBA 7, HBD 1, PSA 84.67, QED 0.59
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CC)C2=O)cc1
InChIKey: FZGJHNBUWYHBDA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.43, ALogP 3.14, HBA 5, HBD 0, PSA 80.06, QED 0.65
Compound (SMILES): O=C(CCn1cccc1)NCc1ccccc1
InChIKey: YXIVJCJGNUOQBD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 228.29, ALogP 2.19, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): Cc1c(C(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C
InChIKey: SXKDXAPGYSVENV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.48, ALogP 2.74, HBA 6, HBD 0, PSA 64.01, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CCN(C3CCC(C)CC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: IOBIBLGOCATXIJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.5, ALogP 3.05, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccccc1
InChIKey: FXPIJJAIQMWGQQ-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 336.42, ALogP 0.04, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1ccccc1CNc1ccc(Br)cn1
InChIKey: HKGHNYOOQKHRKO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 293.16, ALogP 3.46, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1
InChIKey: GJHWJBIYTQIKRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.5, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(NC(=S)c2ccccc2)cc1
InChIKey: HGBOOZXXUFQBLX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 243.33, ALogP 3.48, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CCCCNc1c(-c2ccc(OC)c(Sc3ccc(OC)cc3)c2)nc2ccccn12.O=C(O)C(F)(F)F
InChIKey: XLBAPNKDYZEBAD-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 433.58, ALogP 6.38, HBA 6, HBD 1, PSA 47.79, QED 0.31
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccccc3Cl)c(Cl)cc21
InChIKey: ZPEZRWJRNTZKKY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.3, ALogP 3.22, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CN(CC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIKey: CADJIHNBDOOPOV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 2.71, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CN(Cc1ccccc1)C(=O)c1cc2c(s1)CCC2)NCc1cccs1
InChIKey: WRRUBTKAPANKGA-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  5320 nM (pChEMBL 5.27400016784668)
Descriptors: MW 410.56, ALogP 4.26, HBA 4, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: QFCGEJMHTPORKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.98, ALogP 2.46, HBA 8, HBD 1, PSA 88.39, QED 0.44
Compound (SMILES): CCN(CC)CCCOC(=O)C(OC(C)C)(c1ccccc1)c1ccccc1.Cl
InChIKey: BFUMAVOBCPTTQD-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 383.53, ALogP 4.63, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: BAWPPOCLJNFCOX-FYGXEABWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 3.75, HBA 4, HBD 1, PSA 96.03, QED 0.29
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cc1Cl
InChIKey: ATKZLSXQEJTMEY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.34, ALogP 4.81, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): COC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: OEBOCDGPJZNEGH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.39, ALogP 2.79, HBA 6, HBD 1, PSA 98.54, QED 0.35
Compound (SMILES): O=C(CCc1ccccc1)Nc1nnc(-c2cccs2)o1
InChIKey: WYAHWPFLDBJLEG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.36, ALogP 3.37, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: NGMNUMJREMUOIR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460, ALogP 4, HBA 6, HBD 0, PSA 64.31, QED 0.54
Compound (SMILES): Cc1c2cnn(CC(=O)O)c(=O)c2c(C)n1Cc1ccccc1
InChIKey: RLRYVZUSIHYLCN-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 311.34, ALogP 1.95, HBA 5, HBD 1, PSA 77.12, QED 0.8
Compound (SMILES): CNC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: QAUDGCBEHSQQEV-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 222.33, ALogP 2.13, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccco3)nc(C3CC3)nc21
InChIKey: CUWJXUKWMACTNH-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 429.5, ALogP 1.78, HBA 9, HBD 1, PSA 112.02, QED 0.43
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: PZYFEBSXVDEDJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.84, ALogP 3.6, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCCOC(=O)CSc1nnc(-c2ccccc2Cl)o1
InChIKey: NKFFAVXAFODRTM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.78, ALogP 3.44, HBA 6, HBD 0, PSA 65.22, QED 0.6
Compound (SMILES): CCCn1nnnc1NCc1ccc(N(C)C)cc1
InChIKey: AUJIUJSYFDDZKQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.35, ALogP 1.76, HBA 6, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)C1
InChIKey: RIOMUJXIGYZENC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CC1
InChIKey: PYRRMLCJNCDCHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.93, ALogP 4.17, HBA 2, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: HLDLWLPCKVOGPN-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 391.43, ALogP 3.03, HBA 6, HBD 0, PSA 68.04, QED 0.68
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2cccc(C)c2)cc1
InChIKey: CBVYNORCHALGIN-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 481.6, ALogP 3.45, HBA 8, HBD 1, PSA 97.19, QED 0.49
Compound (SMILES): COc1cc([C@@H](O)CO)ccc1OS(=O)(=O)[O-].[K+]
InChIKey: XFZJWBFZLNLKNR-FJXQXJEOSA-M
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 264.25, ALogP -0.1, HBA 6, HBD 3, PSA 113.29, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)nc(O)n2Cc1ccc(F)cc1
InChIKey: WLIWSJUXHUKFHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.36, ALogP 4.46, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: JTZGYFSJKDLGJM-SFQUDFHCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 426.52, ALogP 4, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C
InChIKey: BJXRXWLAQHNIHN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.59, ALogP 2.92, HBA 5, HBD 0, PSA 65.86, QED 0.7
Compound (SMILES): CCCNC(=O)c1ccc(S(=O)(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: OUOBNRXOSUCLRE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.41, ALogP 2.58, HBA 6, HBD 1, PSA 115.61, QED 0.58
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)NCCCN2CCOCC2)C1=O
InChIKey: MPPXADZECOINGY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 0.64, HBA 5, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(c1ccc(Cl)cc1)N1CCCCC1
InChIKey: QQBFBJDSACLKCJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.92, ALogP 4.37, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: VORHNHLKAWILNF-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 369.49, ALogP 2.13, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CCOCCCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nnc1-c1ccc(Cl)cc1
InChIKey: RPZQQNYZVYDCEA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.04, ALogP 5.03, HBA 10, HBD 2, PSA 123.25, QED 0.22
Compound (SMILES): CCCCC1(CCCC)NC(=S)N(Nc2ccc(C)cc2)C1=O
InChIKey: WBYUIYQSAQZICW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.5, ALogP 4.16, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c(C)c1
InChIKey: OIDGIWDNJSNGJW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.25, ALogP 4.3, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)c(C)c1
InChIKey: FTTPVYDOBSMESA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.4, HBA 7, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N1C(=O)CC(Sc2ncccn2)C1=O
InChIKey: AIZDTYHICOWUOZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 333.8, ALogP 2.86, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: IYGYMKDQCDOMRE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 2.58, HBA 7, HBD 0, PSA 66.46, QED 0.72
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: FZFRNHGDBHGFDH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.86, ALogP 3.92, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)s3)nc2c1
InChIKey: LRYPZBSEVQEAOM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 5.19, HBA 6, HBD 1, PSA 47.79, QED 0.53
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)cc1
InChIKey: MPIDYJKJGGAKGP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.5, ALogP 2.88, HBA 6, HBD 1, PSA 54.4, QED 0.74
Compound (SMILES): O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: TTYDJFHMQAGEAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.87, ALogP 3.21, HBA 7, HBD 1, PSA 97.6, QED 0.44
Compound (SMILES): CC1CCCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1
InChIKey: DQHRAILQEASIBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.91, ALogP 4.83, HBA 4, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2cccnc2)C1
InChIKey: ZASIDJSWGGGYRP-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 356.47, ALogP 4.43, HBA 3, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c(Cl)c1
InChIKey: CGJPFBJCHGHBGR-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: QOZRXXQPZZJHJQ-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 450.52, ALogP 0.02, HBA 8, HBD 2, PSA 121.3, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=NN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1
InChIKey: BFEJISZMPJSCAR-UZLDWMDBSA-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 469.93, ALogP 4.41, HBA 5, HBD 0, PSA 70.05, QED 0.42
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl
InChIKey: YWEANGHOWLLQMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.23, ALogP 1.56, HBA 6, HBD 2, PSA 106.5, QED 0.7
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1
InChIKey: PCDBBNAUNRHBLR-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 247.38, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DVGQIAHVCSNMBV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.95, ALogP 3.51, HBA 5, HBD 1, PSA 82.86, QED 0.59
Compound (SMILES): COc1ccc(C2N=C(N)N=C(N)N2c2ccccc2)cc1OC.Cl
InChIKey: FQARSVGAVMGRQP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 325.37, ALogP 1.85, HBA 7, HBD 2, PSA 98.46, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: OCQOKBRYRHVJDQ-CMDGGOBGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.86, ALogP 4.75, HBA 6, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): Cc1ccc(NC(S)=NCC(C)C)cc1
InChIKey: ZRTIOBIGYIOQDA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.36, ALogP 3.35, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UZSSGAOAYPICBZ-SOCHQFKDSA-N
Target: GMP synthase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P49915
Assay: Inhibition of human GMP synthase
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 279.26, ALogP -1.68, HBA 9, HBD 4, PSA 139.54, QED 0.51
Compound (SMILES): COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)cc3C)c2c1
InChIKey: QTFCNGIYSQSGHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 441.53, ALogP 4.88, HBA 5, HBD 2, PSA 72.36, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccc(Cl)c2)o1
InChIKey: VIVXHCAMNMMZOQ-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 397.81, ALogP 4.61, HBA 5, HBD 1, PSA 83.89, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIKey: KRAGTDOVFUUDAQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.35, ALogP 2.1, HBA 8, HBD 0, PSA 96.2, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1
InChIKey: DXZWVLDGSCREJU-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 449.53, ALogP 1.66, HBA 7, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)N1CCN(c2ccccn2)CC1
InChIKey: SIURJFLJIDPLBI-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 445.57, ALogP 3.54, HBA 4, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): CCc1ccccc1NC(=O)C(=O)NCCc1sc(-c2cccc(F)c2)nc1C
InChIKey: YUGNFXURWVKLRY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.5, ALogP 4.12, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Br.CN1CCN(c2nc(-c3cccs3)cs2)CC1
InChIKey: VRVWRGXLSJEIDJ-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 265.41, ALogP 2.62, HBA 5, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1
InChIKey: ZMMXAQZVRTZPKF-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 346.45, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RAAINZSCMKUXKD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.58, ALogP 4.66, HBA 5, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)COC(=O)CNC(=O)COc2ccccc2)cc1
InChIKey: YYDUMCYPCUKWMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.39, ALogP 2.17, HBA 5, HBD 1, PSA 81.7, QED 0.55
Compound (SMILES): O=C(NNC(=O)c1ccccc1-c1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: CTOBDBIQCIDLBY-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 405.37, ALogP 3.03, HBA 5, HBD 3, PSA 138.64, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)NCCN1CCN(c3cccc(C)c3C)CC1)CO2
InChIKey: JYVRTCROYORAFR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.56, ALogP 2.8, HBA 5, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): O=S(=O)(NCc1cccs1)NCc1ccccc1F
InChIKey: VUBCZHGKIXCQKK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.38, ALogP 2.01, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Oc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ZTGOKSHBIQSGJY-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 360.37, ALogP 3.62, HBA 7, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): CC(C)n1nnnc1-c1cccc(Cl)c1
InChIKey: ZKBCHMCTKBNZFO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.68, ALogP 2.57, HBA 4, HBD 0, PSA 43.6, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1OC
InChIKey: BKMURWCUGPEUFS-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 449.53, ALogP 4.77, HBA 5, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): COc1ccc(OCCCC(=O)NCC(C)C)cc1
InChIKey: ITHUWUUKERECAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.35, ALogP 2.63, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)SC1=S
InChIKey: AVHXAJUBBAZIGF-SQFISAMPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.98, ALogP 5.1, HBA 5, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)NCc5ccc(Cl)cc5)C4)sc3n2)cc1
InChIKey: ZDGFAUOEZUIACX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.01, ALogP 4.65, HBA 7, HBD 1, PSA 71.76, QED 0.43
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KAPVFLJECRUWEH-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 298.73, ALogP 4.25, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cl.c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: DIKWZEPKULLMFX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N2CCc3ccccc3C2)n1
InChIKey: ASNIBKKNCOXOEX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.45, ALogP 2.81, HBA 5, HBD 1, PSA 66.32, QED 0.67
Compound (SMILES): c1ccc(CN2CCC(Nc3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: YPLQRLFGAHJJMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 5.37, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(F)c1
InChIKey: VEULKRYMXABOMR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.32, ALogP 3.32, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CSc1nc2n(n1)C(c1ccccn1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: TWWLHBCCSJFRTI-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 341.44, ALogP 3.7, HBA 7, HBD 1, PSA 76.19, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1nc2ccccc2[nH]1
InChIKey: QRERSVTUNDTFLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.42, ALogP 3.03, HBA 6, HBD 2, PSA 87.09, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: UHQIKTAVLMIABA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: UEZGVLPASHRNBB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.93, ALogP 3.39, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XBMSMJXYQWAKKP-ISUBTBOSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 602.62, ALogP 9.28, HBA 2, HBD 0, PSA 27.03, QED 0.21
Compound (SMILES): Cc1nnsc1NC(=O)OCc1ccc(C(C)(C)C)cc1
InChIKey: IXKDSEPYQIEOFW-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 305.4, ALogP 3.89, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): c1ccc(-c2nnc(-c3ccccc3)c(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: OVQQAENDNFDMFR-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 348.41, ALogP 5.35, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): O=P(O)(CCc1ccccc1)C(O)c1ccccc1
InChIKey: CUALNQVZGAFGBK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.53, QED 0.82