lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: GTJJXDCKJIHNFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.32, ALogP 2.08, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): CCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: FFVSZRXZTNWTFS-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 272.26, ALogP 1.45, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12
InChIKey: DXIACZPYUORARS-FOWTUZBSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.91, ALogP 2.38, HBA 7, HBD 1, PSA 107.73, QED 0.48
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc21
InChIKey: OSMZKXLEEHKZII-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 2.08, HBA 7, HBD 1, PSA 91.56, QED 0.64
Compound (SMILES): CCCCC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: JLFAQIPOFDETCK-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 375.27, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COCCNC(=O)COc1ccc(C)cc1C
InChIKey: BLCDCARGJUGEPG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.3, ALogP 1.44, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1
InChIKey: MZYCVBVUCUIOFM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 324.88, ALogP 4.65, HBA 3, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): O=C(CSc1nnc(O)n1Cc1ccco1)Nc1ccccc1
InChIKey: GBTSNCOCZPVUPZ-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 330.37, ALogP 2.36, HBA 7, HBD 2, PSA 93.18, QED 0.67
Compound (SMILES): COc1cc(OC)c(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC
InChIKey: CXCDTNFEMFAALJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.51, ALogP 3.73, HBA 9, HBD 0, PSA 95.9, QED 0.53
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)c1nnc2n1CCCCC2
InChIKey: FQKOLCFPKIUZHH-JLHYYAGUSA-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 303.37, ALogP 3.55, HBA 4, HBD 1, PSA 70.29, QED 0.74
Compound (SMILES): CCCCNC(=O)c1cnn2c(C)c(Cc3c(C)cc(C)cc3C)c(C)nc12
InChIKey: NEUKWUFCOJZDEG-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 378.52, ALogP 4.39, HBA 4, HBD 1, PSA 59.29, QED 0.65
Compound (SMILES): CCOc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)nn1
InChIKey: IYXYYKICFALYNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.44, ALogP 3.47, HBA 9, HBD 1, PSA 167.46, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GRRWAABDTDKCRU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 3.88, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: LFXSEFDFDNLVSD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.41, ALogP 2.64, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c2c1c(=O)[nH]n2C1CC(C)N(C)CC1C
InChIKey: MVFIEUFRENOXDE-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 290.37, ALogP 1.23, HBA 4, HBD 2, PSA 73.89, QED 0.83
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: KIBQGBPABYXGOT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.47, ALogP 4.02, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: SQSUWDGOUUOKBU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.97, ALogP 2.61, HBA 7, HBD 0, PSA 92.83, QED 0.56
Compound (SMILES): Cc1c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n(C)oc1=O
InChIKey: WOMVCGRFQYTEDK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.25, ALogP 3.02, HBA 6, HBD 0, PSA 74.06, QED 0.72
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2cccnc2)n1
InChIKey: KPEHERGHCIGZNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.35, ALogP 3.09, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O
InChIKey: HHJZZYDUATZVDL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.93, ALogP 3.13, HBA 7, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): COc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1
InChIKey: KPOZAKDJKHXBLG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 316.43, ALogP 3.08, HBA 6, HBD 2, PSA 48.89, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1
InChIKey: HTHOSORJNHENAC-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 366.45, ALogP 2.85, HBA 6, HBD 2, PSA 90.01, QED 0.54
Compound (SMILES): COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCOCC1
InChIKey: ZEFFCQQIRORBPU-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 348.38, ALogP 1.37, HBA 7, HBD 0, PSA 77.84, QED 0.47
Compound (SMILES): Cc1ccc2nc3c(c(C(=O)OC4CCOC4=O)c2c1)CCCC3
InChIKey: NMERJLZSCKHKLI-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 325.36, ALogP 2.89, HBA 5, HBD 0, PSA 65.49, QED 0.79
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
InChIKey: VLKOAELKWGYOFD-HZFANCAJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.64, ALogP 6.2, HBA 2, HBD 2, PSA 31.82, QED 0.25
Compound (SMILES): Cc1cc(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)no1
InChIKey: YVNZAXIDUWUZAA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.73, ALogP 2.76, HBA 4, HBD 0, PSA 63.41, QED 0.82
Compound (SMILES): CCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: HDOIPCLEKCEANF-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 334.46, ALogP 4.61, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: DINGZOCTDCEDPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.54, ALogP 2.11, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12.O=CO
InChIKey: QHUSMUIDCKEUJE-PTUULJOSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.48, ALogP 1.77, HBA 4, HBD 4, PSA 113.32, QED 0.58
Compound (SMILES): FC(F)(F)c1cnc(N2CCCN(C(S)=Nc3ccccc3)CC2)c(Cl)c1
InChIKey: LLABXOYGKIUMRT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.88, ALogP 4.88, HBA 3, HBD 1, PSA 31.73, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1Cl
InChIKey: WYIVCBFWHNAPDQ-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 299.78, ALogP 2.49, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cc1ccc(C(=O)C(NC(=O)c2ccco2)N2CCOCC2)cc1
InChIKey: NNXVDDORYDTIQP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.37, ALogP 1.86, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCCC2)o1)C(=O)Nc1cccc(Br)c1
InChIKey: QUJQLUTXEQLFFW-SDNWHVSQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.28, ALogP 4.58, HBA 4, HBD 1, PSA 69.27, QED 0.6
Compound (SMILES): COc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1
InChIKey: PKPSWDNMWOYYEX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C
InChIKey: QJZRVRVZRIXGMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.29, ALogP 2.85, HBA 5, HBD 1, PSA 68.9, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCc2ccccc2Cl)CC1
InChIKey: CHAYDGAPAKJWJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.88, ALogP 2.87, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NC(C)C)CC2)c(C)o1
InChIKey: ZQFLEUPLNPXOBH-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 355.48, ALogP 3.7, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): O=C(NCc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: HMGDZECUMQLOKS-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 356.38, ALogP 3.79, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): Cl.Nc1ccc2[nH]c(CCCO)nc2c1
InChIKey: AJQYPYYWHFOFPK-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4349 nM (pChEMBL 5.360000133514404)
Descriptors: MW 191.23, ALogP 1.07, HBA 3, HBD 3, PSA 74.93, QED 0.64
Compound (SMILES): COc1ccc(CCNCc2ccc(SC)cc2)cc1
InChIKey: OTIYKYJQMIKBKY-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.43, ALogP 3.75, HBA 3, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): Cc1cccc(-c2noc(C3CCCCC3)n2)c1
InChIKey: AGMJUJYILJWXOK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.32, ALogP 4.09, HBA 3, HBD 0, PSA 38.92, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(NC2CCCC2)cc1
InChIKey: CBVVMRGBJNMFOX-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 206.24, ALogP 2.95, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1
InChIKey: XBFXWUWAMLHDKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.47, ALogP 2.68, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(Nc4ccc(C)cc4)s3)c(=O)oc2c1
InChIKey: DCPDJULROTTZDI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.51, ALogP 5.21, HBA 7, HBD 1, PSA 71.26, QED 0.44
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1
InChIKey: UILJWMXNKDWNKM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.27, ALogP 4.12, HBA 4, HBD 0, PSA 63.68, QED 0.32
Compound (SMILES): CCOc1ccccc1OCCOCCOc1c(Cl)cccc1Cl
InChIKey: QTHKJNWQVAUNJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.26, ALogP 4.87, HBA 4, HBD 0, PSA 36.92, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(c2nccs2)CC1
InChIKey: HMNHQLKVWOGNFA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.39, ALogP 3, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1
InChIKey: WRKXYSBCBNKMFO-OUIFVKKZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 584.42, ALogP 4.66, HBA 8, HBD 1, PSA 109.39, QED 0.38
Compound (SMILES): O=C(c1ccco1)N1CCN=C1SCc1ccccc1F
InChIKey: QNHXUNARPQACGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.35, ALogP 3.16, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(Br)c1)c1ccc2c(c1)OCO2
InChIKey: TVGWWTKPNMNGTI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.31, ALogP 4.35, HBA 6, HBD 1, PSA 88.96, QED 0.53
Compound (SMILES): O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: LGTIOEMJQRTMER-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 479.52, ALogP 2.87, HBA 9, HBD 0, PSA 114.8, QED 0.37
Compound (SMILES): COCC1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: ATUPXQYNNLNFDW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.43, ALogP 3.3, HBA 6, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): COc1cccc(C2CC(=O)Nc3cc4c(cc32)OCO4)c1OC(C)C
InChIKey: ABYVYQNXPJPASQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 3.69, HBA 5, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2C)c1.Cl
InChIKey: PQUDEIKUXAGHFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.44, ALogP 3.59, HBA 4, HBD 0, PSA 43.16, QED 0.85
Compound (SMILES): CCCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1
InChIKey: KWQFBVOMRRTIHS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.84, ALogP 3.65, HBA 5, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIKey: VSDWEZICCSENNG-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 415.52, ALogP 2.68, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): COc1ccc(CNCCCSc2nnnn2C)c(OC)c1
InChIKey: HUQVHIIPPAIQOW-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 323.42, ALogP 1.5, HBA 8, HBD 1, PSA 74.09, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCc4ccccc4C3)cnn2-c2ccc(Cl)cc2)CC1
InChIKey: ZTWYUSAEACWRTM-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 521.06, ALogP 5.84, HBA 5, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1
InChIKey: FCZXXGPLVIGIBI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.56, ALogP 4.12, HBA 9, HBD 1, PSA 100.64, QED 0.35
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1
InChIKey: DQQMGTLDIAJRKW-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.54, ALogP 4.62, HBA 6, HBD 0, PSA 74.3, QED 0.46
Compound (SMILES): SC1=NC[C@H](CC2CCCCC2)N1CCc1cccc2ccccc12
InChIKey: CLASAYRVNJFDTB-FQEVSTJZSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.55, ALogP 5.32, HBA 2, HBD 1, PSA 15.6, QED 0.72
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)Cc2cnccn2)no1
InChIKey: RGOZABRIWCNYRS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.43, ALogP 3.04, HBA 7, HBD 0, PSA 81.35, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nccn2Cc2ccco2)c1
InChIKey: QOVYRSHDQSJEPY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.44, ALogP 3.87, HBA 5, HBD 1, PSA 60.06, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1ccc(-c2ccccn2)nn1
InChIKey: VOZXZULYEBALSO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 366.45, ALogP 3.59, HBA 6, HBD 1, PSA 77, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: MAHVOBIFVZUKHG-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 371.87, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): COc1ccccc1OCC(=O)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: MYZUUHJCPFZZMK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 358.41, ALogP 3.32, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): COc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: FAVSWEOYCAVDBX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.33, ALogP 2.68, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(Br)ccc3n2C)c1
InChIKey: GQOJJNQOEQLVGA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.35, ALogP 6.35, HBA 4, HBD 0, PSA 23.39, QED 0.38
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: WLHZDUOUJSLXGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): O=C(COC(=O)C1CCC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GSRWJYKXRJJFRY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.36, ALogP 3.76, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIKey: PVDURTNBZHFOMA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.52, ALogP 2.83, HBA 5, HBD 4, PSA 99.33, QED 0.44
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(Br)cc1)c1ccco1
InChIKey: PNNODXHEPQGAJL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 337.22, ALogP 3.07, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): CCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2
InChIKey: XYVYMDPIBNZUQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.42, ALogP 2.96, HBA 5, HBD 1, PSA 67.17, QED 0.92
Compound (SMILES): CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)CCc1ccccc1
InChIKey: DICAOTNHGDETPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.6, ALogP 1.69, HBA 6, HBD 1, PSA 91.72, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: RYWWGZTXJQDMMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIKey: OYBBZLIJBRJYRB-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 468.6, ALogP 4.32, HBA 5, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: AKEYYZKQEDYTAD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 4636.07 nM (pChEMBL 5.329999923706055)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 0, PSA 76.82, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCOCC2)cc1
InChIKey: HZPUUWJSWPHYBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 516.02, ALogP 4.63, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): CCSc1nnc(-c2ccccc2NC(=O)CC)c(O)n1
InChIKey: QNPNLHPXSNEMBO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 304.38, ALogP 2.7, HBA 6, HBD 2, PSA 88, QED 0.83
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1
InChIKey: NCJICBACMDWGLU-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.54, ALogP 2.3, HBA 7, HBD 2, PSA 92.37, QED 0.57
Compound (SMILES): CCCC(=O)Nc1ccc2nn(-c3ccc(OC)cc3)nc2c1
InChIKey: NSJWOTURAYVXJE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.36, ALogP 3.17, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: KMDMLBGEGIYWMJ-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 449.56, ALogP 4.63, HBA 6, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: AFSCGULGQRZVKD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.33, ALogP 1.57, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1OC
InChIKey: RCMAAODXWJDDFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.59, ALogP 3.86, HBA 6, HBD 1, PSA 96.65, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: UPGPCOREBWFJLY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.87, ALogP 3.74, HBA 7, HBD 1, PSA 66.41, QED 0.68
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)c1
InChIKey: OGSHQSYCFGXZOG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.42, ALogP 1.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: UHHCEJUOQNMFNX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.87, ALogP 5.27, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): Cn1c(NCc2cccs2)nc2ccccc21
InChIKey: LLJKZROGDBQABM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.34, ALogP 3.25, HBA 4, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCCC1
InChIKey: OGFAKZKTOPZPFP-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 224.69, ALogP 2.97, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Br)o2)c1
InChIKey: IRYWVRUTXXBBQO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.3, ALogP 4.34, HBA 8, HBD 1, PSA 128.23, QED 0.23
Compound (SMILES): Cn1cnnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: PNDIEEYUZXSNRU-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 278.29, ALogP 1.7, HBA 7, HBD 0, PSA 90.92, QED 0.36
Compound (SMILES): Cc1ccc(CC2C(=O)N(c3ccc(F)cc3)C(=O)C2C)cc1
InChIKey: CCBJOSXASWBFCH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.36, ALogP 3.5, HBA 2, HBD 0, PSA 37.38, QED 0.81