lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c(OC)c1
InChIKey: OVSCHFKPPGOHOH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.42, ALogP 4.36, HBA 4, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: LHUOLVDDERDQNF-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 313.42, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCCN(C)C)CC2
InChIKey: YADBDSGDOVCGPY-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 333.44, ALogP 2.98, HBA 5, HBD 0, PSA 47.57, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)oc2ccccc12
InChIKey: RMDOQYCEKHBIFA-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 259.31, ALogP 2.65, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Clc1ccc(SCCOCCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: PRUHAFWUQSOLPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.84, ALogP 2.78, HBA 4, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: DBSWGCCAFARGQN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: LXDDYZVOQJIOOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.6, ALogP 2.5, HBA 10, HBD 0, PSA 102.45, QED 0.36
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccco2)n1
InChIKey: LXMXWPFLDNAFGV-AATRIKPKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.34, ALogP 2.49, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1OC
InChIKey: RCFMAKGAVNOGPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.56, ALogP 3.31, HBA 8, HBD 2, PSA 103.59, QED 0.4
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)c1c[nH]c(C(=O)NCc2cccnc2)c1
InChIKey: BJFBYGLMIZPMHT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.81, ALogP 3.42, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2N)cc1C
InChIKey: ZIJJGGQWLOJEJS-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.33, ALogP 1.48, HBA 6, HBD 2, PSA 65.96, QED 0.64
Compound (SMILES): O=C(CCC(=O)NC1CCN(Cc2ccccc2)CC1)NCc1ccco1
InChIKey: SXBKWOQUHPLWTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.46, ALogP 2.46, HBA 4, HBD 2, PSA 74.58, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cc1
InChIKey: OFSVZKIZAVJBES-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.27, ALogP 3.36, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(C)cc2)cc1
InChIKey: VDDYQIRMORVEGC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 3.11, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JOUSTQQAZFCMGF-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 285.3, ALogP 1.27, HBA 4, HBD 0, PSA 66.65, QED 0.83
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O
InChIKey: UJSHBYQGQRPVNO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CSc1ccccc1NC(=O)CSCc1ccccc1Br
InChIKey: VLEAEADRPYCRJH-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 382.35, ALogP 5.04, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)C1CCCO1
InChIKey: UDPMCFFEIVFKLF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.82, ALogP 3.5, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1
InChIKey: QNFGFJQLGPBPJR-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 340.36, ALogP 1.82, HBA 7, HBD 0, PSA 84.64, QED 0.66
Compound (SMILES): CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIKey: COAUJPDHYWWRKU-XSNPACBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 533.69, ALogP 3.7, HBA 8, HBD 1, PSA 100.16, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2)c1C
InChIKey: ABGKZMLRHLADIO-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 6726 nM (pChEMBL 5.170000076293945)
Descriptors: MW 455.56, ALogP 3.58, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): COc1ccc2nc3sc(C(=O)Nc4cc(Cl)c(OC)cc4OC)cc3cc2c1
InChIKey: YBEKASRGCHTNIQ-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 428.9, ALogP 5.38, HBA 6, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COCC1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1
InChIKey: JVNACMIMZGJAIH-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 350.42, ALogP 3.53, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: ODTSUZRODNCQKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.36, ALogP 4.54, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: ZISMUQSCXJLOFD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.49, ALogP 4, HBA 6, HBD 2, PSA 107.2, QED 0.51
Compound (SMILES): COc1ccccc1CN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: PZKXJIPRRSDVFT-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 435.6, ALogP 4.2, HBA 5, HBD 2, PSA 52.99, QED 0.36
Compound (SMILES): Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: HJCGGAYYNMECPO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 191.26, ALogP 1.55, HBA 4, HBD 1, PSA 41.62, QED 0.63
Compound (SMILES): COCCNS(=O)(=O)c1ccc(SC)cc1
InChIKey: YXGGHQKMLLMXSR-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 261.37, ALogP 1.33, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: GHUUDADWBWAGIY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.46, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C
InChIKey: SLPBSOXAJPCYPF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.8, ALogP 4.02, HBA 5, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): Cc1cc2nnn(-c3nnc(-c4ccccc4)c4ccccc34)c2cc1C
InChIKey: DIEODBGIGDIFSG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 4.65, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): COc1ccc(OC)c(-c2nc3ccccc3nc2-c2ccccc2)c1
InChIKey: VDQIONNGXRXRQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 4.98, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)OC)CCC4)c2c1
InChIKey: DQHIRPAGRXTBEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 4.51, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C(SCCO)c1ccccc1
InChIKey: DEYBSHNAFKGIAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 355.38, ALogP 4.11, HBA 3, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1C
InChIKey: WAHLJRAEIUYDJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.53, ALogP 1.18, HBA 5, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2
InChIKey: KMUZETXBCAOLCI-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 303.34, ALogP 1.61, HBA 6, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CPRXTXUPKNDIQQ-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 356.37, ALogP 5.01, HBA 3, HBD 2, PSA 42.85, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1C
InChIKey: AENCSTJDWMNPDX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.87, ALogP 5.21, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: DEHHBRYUKWMRHK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.37, ALogP 1.95, HBA 4, HBD 0, PSA 62.99, QED 0.86
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1cc(-c2ccccc2)ncn1
InChIKey: PONVHOHYVCOZKQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.88, ALogP 4.84, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CC(C)CC(C(=O)NC(C)(C)C)N(CC1CCCO1)C(=O)c1snc(C(N)=O)c1N
InChIKey: GXOAYZPJQNCWMT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 13416 nM (pChEMBL 4.869999885559082)
Descriptors: MW 439.58, ALogP 1.77, HBA 7, HBD 3, PSA 140.64, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIKey: HOTFASLBBFTCBD-AWEZNQCLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.8, ALogP 0.61, HBA 6, HBD 2, PSA 119.95, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: DACOWPQTBNSSGQ-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 369.83, ALogP 3.03, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): N#Cc1cccc(NC(=O)C2CCN(c3nc(-c4ccc(Cl)cc4)no3)CC2)c1
InChIKey: UWXGISHNOFQUKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.86, ALogP 4.12, HBA 6, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Nc1[nH]c(N=NC(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: ZMWMPDHFCULOGS-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 298.73, ALogP 4.33, HBA 3, HBD 2, PSA 83.6, QED 0.69
Compound (SMILES): Nc1ccccc1OCCOCCOc1ccccc1N
InChIKey: DFVJTOXKLOMBAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.35, ALogP 2.33, HBA 5, HBD 2, PSA 79.73, QED 0.58
Compound (SMILES): COCC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: LDTGCYGZKXQZTL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.3, ALogP 2.3, HBA 6, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1cc(N=NC(=O)c2ccccc2)ccc1O
InChIKey: JRWPIHHRIVVVNI-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 240.26, ALogP 3.62, HBA 3, HBD 1, PSA 62.02, QED 0.81
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)cc1O
InChIKey: DSLMUSVXQPOEGD-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 232.24, ALogP 1.75, HBA 5, HBD 1, PSA 64.35, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(F)cc1
InChIKey: KLJQLIOHRAIZSS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIKey: GVRUGRAJXOGZCD-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 415.88, ALogP 5.53, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(O)cc(OC)cc1OC
InChIKey: YISIWGOCRXXZLD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.54, ALogP 4.34, HBA 5, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): O=C(COC(=O)c1cccs1)NCCN1C(=O)CSC1=O
InChIKey: JJTPTMDAKKOPOW-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 328.37, ALogP 0.72, HBA 7, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: KUPKFQKOXTUNOB-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 412.49, ALogP 3.36, HBA 5, HBD 1, PSA 77.1, QED 0.64
Compound (SMILES): CCOC(=O)N(NC(=O)C(O)(CC(C)C)CC(C)C)c1ccccc1
InChIKey: FZRBDVIVMBERSR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)no1
InChIKey: YSECNKYHLMUMQB-GHXNOFRVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.33, ALogP 3.59, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1
InChIKey: WHXKFLYJKZTGTN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.51, ALogP 4.67, HBA 3, HBD 2, PSA 71.92, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc(-c2ccoc2)n1-c1ccccc1
InChIKey: JJESWNCMEYJPJP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.31, ALogP 3.65, HBA 4, HBD 0, PSA 48.03, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n(C(c2ccccc2)c2ccccc2)cc1Br
InChIKey: LQZKEZYPIVMPOQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 357.21, ALogP 2.94, HBA 3, HBD 1, PSA 54.86, QED 0.78
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)C2C3C=CC(C4CC34)C12
InChIKey: HAQJGWJLNVFFPT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.33, ALogP 1.75, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ROIGJRWUOZTFKG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 521.6, ALogP 1.52, HBA 10, HBD 3, PSA 154.26, QED 0.21
Compound (SMILES): CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1
InChIKey: IBDUJAKGUYOSGI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.53, ALogP 3.38, HBA 7, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)c1
InChIKey: MQXIFZAZIYSHDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.16, ALogP 5.64, HBA 4, HBD 0, PSA 48.15, QED 0.58
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC(c2ccccc2)CC1
InChIKey: HKMFQXTVIXVWGE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.54, ALogP 4.25, HBA 4, HBD 1, PSA 58.1, QED 0.64
Compound (SMILES): Cl.N=c1sccn1CC(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: WUYWZDMKGZXQEJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.24, ALogP 2.69, HBA 4, HBD 2, PSA 57.88, QED 0.87
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c21
InChIKey: SPUWPZPZYOMNAO-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 538.44, ALogP 3.01, HBA 5, HBD 0, PSA 78, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)CC1
InChIKey: UIFLWNXYUSZDEQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 63242 nM (pChEMBL 4.199999809265137)
Descriptors: MW 495.46, ALogP 3.19, HBA 8, HBD 1, PSA 98.16, QED 0.7
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(Br)c1
InChIKey: RQUSDTWRBIDVPI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.31, ALogP 1.57, HBA 7, HBD 1, PSA 101.49, QED 0.74
Compound (SMILES): CCC(=O)OC1(c2cccc(C)c2)CC(C)N(C)CC1C.Cl
InChIKey: HAATWFAYFURVEL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
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 OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92465 nM (pChEMBL 4.033999919891357)
Descriptors: MW 289.42, ALogP 3.5, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)ccc1F
InChIKey: LHPJNHRZXQJJRX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.29, ALogP 3.78, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): CCn1c(=O)c2cc(C(=O)Nc3cc(C)on3)sc2c2ccccc21
InChIKey: KFIDUENNDAHGRA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 77.13, QED 0.61
Compound (SMILES): CCCCCCC(=O)NN/C=C1/C(=O)NC(=S)N(CCCC)C1=O
InChIKey: BYASYLARAQXWIQ-QXMHVHEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.48, ALogP 1.5, HBA 5, HBD 3, PSA 90.54, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(O)c(OC)c2)cc1
InChIKey: GGLYQYJYSXZZGZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.41, ALogP 3.07, HBA 7, HBD 2, PSA 113.37, QED 0.7
Compound (SMILES): Cl.Fc1cccc(Cl)c1CNC(c1ccccc1)c1ccccc1
InChIKey: GDDXOVDCNNYUFG-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 325.81, ALogP 5.36, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1OC
InChIKey: CTTNARFRMBYYMU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.49, ALogP 3.43, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CCN(CC)c1nc(OCCNC(=O)Nc2ccccc2)nc(N(CC)CC)n1
InChIKey: POBNJXJCWCQEQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.52, ALogP 2.76, HBA 7, HBD 2, PSA 95.51, QED 0.56
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1
InChIKey: UORJLHZRDSWHPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.79, ALogP 4.87, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=NC3CCCCC3)CC2)cc1
InChIKey: IAFFAWSDWUDDKZ-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 348.47, ALogP 3.34, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): CCSc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIKey: CTODNEXPZWOWTR-AATRIKPKSA-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 281.36, ALogP 2.9, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)N(C)c3ccccc3C)n2)cc1
InChIKey: BWEJATBNXNLABY-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 335.41, ALogP 3.95, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC(C)O1
InChIKey: MASGTMDSYIXUQB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 343.41, ALogP 2.16, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): O=C1N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: RDFXCMOFAWXGGE-XYOKQWHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.31, ALogP 2.85, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: XZASIKUWFINJQC-FPYGCLRLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.36, ALogP 4.36, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)OC1CCCCC1
InChIKey: DGZZBJQKBXUQTE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.89, ALogP 4.3, HBA 7, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)s1
InChIKey: MVITVGLZFGRSDJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.54, ALogP 5.15, HBA 7, HBD 1, PSA 80.91, QED 0.41
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2)o1
InChIKey: JGXKIXYSMOMXSE-NTISSMGPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.45, ALogP 4.09, HBA 5, HBD 2, PSA 80.73, QED 0.51
Compound (SMILES): Cc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccco3)n2)cc1.Cl
InChIKey: RSCGHUUJNVYGBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.53, ALogP 4.08, HBA 6, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIKey: KOPBVWIWRPPULJ-IWIPYMOSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.52, ALogP 3.99, HBA 5, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIKey: UFBIFLLBASDUOK-CSKARUKUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.35, ALogP 3.55, HBA 6, HBD 1, PSA 107.49, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nc[nH]n2)cc1
InChIKey: KTKFBJWQVDOLMK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.3, ALogP 3.07, HBA 5, HBD 1, PSA 69.53, QED 0.82