lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: ACUVKAHEKMVRGV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.77, ALogP 1.33, HBA 5, HBD 0, PSA 83.76, QED 0.62
Compound (SMILES): Cc1c(NC(=O)c2cccc3c(Cl)cccc23)cccc1-c1nc2ccccc2o1
InChIKey: CTAPSYKMMRHEGI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.88, ALogP 6.86, HBA 3, HBD 1, PSA 55.13, QED 0.35
Compound (SMILES): CN=C(NC)SC1CC(=O)N(c2ccccc2)C1=O
InChIKey: OFAJUJNLBBVUBT-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 277.35, ALogP 1.26, HBA 4, HBD 1, PSA 61.77, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1CSc1ncccn1
InChIKey: LZDSZNNCEAUAJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.3, ALogP 1.82, HBA 5, HBD 0, PSA 63.16, QED 0.48
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)s1
InChIKey: UDKPJNOQKSIQPB-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 246.74, ALogP 2.23, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): CC(C)Oc1ccc(CSc2nc[nH]n2)cc1
InChIKey: FVNFJMWPDRTPBC-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 249.34, ALogP 2.88, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCCO2
InChIKey: JMDGCHJYJQRSLT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.28, ALogP 4.64, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(-c2ccco2)o1
InChIKey: TWJBMVYOJNNAFJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.38, ALogP 2.82, HBA 6, HBD 0, PSA 72.37, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(SC)c2)c1N
InChIKey: ATUMWDDDVGJLAM-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 412.48, ALogP 2.48, HBA 8, HBD 3, PSA 124.16, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1
InChIKey: QFCITOQUKIFZGA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.41, ALogP 2.75, HBA 8, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccccc1
InChIKey: CXDWLGGHCCZNJM-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 376.21, ALogP 2.61, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1
InChIKey: AZNXRWDIHYSRRA-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 443.5, ALogP 4.83, HBA 5, HBD 1, PSA 88.57, QED 0.4
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: SJPNONWUANTENW-BENRWUELSA-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 336.44, ALogP 2.93, HBA 5, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccn1
InChIKey: HQYNUUOLXDFUHF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): CN(C)c1nc(N)nc(CSc2nnnn2-c2cccc3ccccc23)n1
InChIKey: KEGAOGGMAQQKFO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.45, ALogP 1.94, HBA 10, HBD 1, PSA 111.53, QED 0.52
Compound (SMILES): COC(=O)C1CCN(C(=O)Cc2ccc(C)cc2)CC1
InChIKey: RFDCLSLTKSBTBL-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 275.35, ALogP 1.95, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): O=c1c2ccccc2nc2sc3ccccc3n12
InChIKey: YSYFIWDTNXUQCF-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 252.3, ALogP 3.06, HBA 4, HBD 0, PSA 34.37, QED 0.48
Compound (SMILES): Cc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
InChIKey: YNWZKUCVJXOKRZ-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 341.44, ALogP 2.8, HBA 5, HBD 1, PSA 75.01, QED 0.85
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)csc1C(=O)O
InChIKey: YXMYJEUQTGKJPV-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 283.33, ALogP 1.86, HBA 5, HBD 2, PSA 97.46, QED 0.9
Compound (SMILES): COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(Cl)c(Cl)c1
InChIKey: NRDOKRRLFNBWTL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.28, ALogP 4.28, HBA 4, HBD 2, PSA 78.45, QED 0.65
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)Cc2coc3c(C)c(C)ccc23)cc1
InChIKey: NLZDMZWEJHXTJF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.46, ALogP 5.19, HBA 4, HBD 1, PSA 68.54, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)C1(CO)c1ccc(OC(F)F)cc1
InChIKey: MGLURQYYNWNFQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.28, ALogP 2.6, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)C2CC2c2ccccc2)c([N+](=O)[O-])c1
InChIKey: QAQUIVIJORWZTM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.33, ALogP 3.65, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCC3)c3ccccc32)cc1
InChIKey: AIIIOOSCEKLGFK-VXPUYCOJSA-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 399.45, ALogP 3.43, HBA 4, HBD 2, PSA 97.59, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccccc2N)cccc1C(=O)O
InChIKey: DZZYPSRVCBLBSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.29, ALogP 2.53, HBA 3, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cccs2)c(OC)c1
InChIKey: KENCGOYSLPMXKL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.43, ALogP 3.03, HBA 5, HBD 3, PSA 88.69, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C3CC3)n2N)no1
InChIKey: RSVUJVCXTLVCMI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.34, ALogP 0.9, HBA 8, HBD 2, PSA 111.86, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1
InChIKey: IQKHTFZKHLUOQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.53, ALogP 2.75, HBA 10, HBD 1, PSA 104.05, QED 0.57
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1
InChIKey: DDRZOYPCABIDOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.34, ALogP 2, HBA 6, HBD 3, PSA 109.14, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C2CCN(C(=O)c3cccc(F)c3)CC2)CC1.O=C(O)C(=O)O
InChIKey: LRHFDKVYLCCZHD-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 397.49, ALogP 3.26, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C1c2cccnc2C(Nc2ccccc2Br)N1Cc1ccco1
InChIKey: KSDRZXNMEWNBRO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.23, ALogP 4.2, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1
InChIKey: PVLYBWYPVHACMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.32, ALogP 3.15, HBA 6, HBD 2, PSA 122.43, QED 0.55
Compound (SMILES): O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1c(F)cccc1F
InChIKey: QSTKMIBEHKOTCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.31, ALogP 2.8, HBA 5, HBD 0, PSA 71.31, QED 0.41
Compound (SMILES): CCn1c(=O)c2c(nc(SCC(=O)NCC3CCCO3)n2C)n(C)c1=O
InChIKey: GUJZITXMSSRURS-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 381.46, ALogP -0.16, HBA 9, HBD 1, PSA 100.15, QED 0.7
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1
InChIKey: NHZKJKBWGAWPRJ-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 469.63, ALogP 3.34, HBA 7, HBD 0, PSA 98.57, QED 0.55
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: VBDRDBIMDGRFTG-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 303.43, ALogP 3.7, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CC(Sc1nc(O)cc(-c2ccccc2)n1)C(=O)O
InChIKey: MOIRVCXXIYVOEV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.32, ALogP 2.41, HBA 5, HBD 2, PSA 83.31, QED 0.66
Compound (SMILES): COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)CC(C)C)cc1
InChIKey: KAHHDGDKAZYZDG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.41, ALogP 3.85, HBA 7, HBD 1, PSA 82.18, QED 0.69
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)N3CCN(c4ccccc4)CC3)cnc12
InChIKey: FHWFTFCOSKPIIV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.41, ALogP 1.97, HBA 5, HBD 0, PSA 57.92, QED 0.71
Compound (SMILES): N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2
InChIKey: SGVHQPXUUGUOKO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.39, ALogP 3.61, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: MDKXIUDUHHNLGS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.59, ALogP 4.16, HBA 5, HBD 1, PSA 78.95, QED 0.53
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccco2)cc1
InChIKey: NFORFDMGNZHTFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.48, ALogP 3.9, HBA 7, HBD 0, PSA 87.44, QED 0.5
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)ccc1O
InChIKey: RKUWEWZKESOTDY-ZSOIEALJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 2.34, HBA 7, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): CCOP(=O)(c1ccccc1)C(O)c1ccc(F)cc1
InChIKey: CYFUKEROPIFLLI-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 294.26, ALogP 3.46, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cnc3ccccc32)c([N+](=O)[O-])c1
InChIKey: BWCDDXLZYJWWJG-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 284.23, ALogP 2.84, HBA 6, HBD 0, PSA 104.1, QED 0.54
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: STKPRVCNWMHYMD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.99, ALogP 3.16, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): COc1cc(N=C(S)NCc2ccco2)c(OC)cc1Cl
InChIKey: IKMJGIREOHIIBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.81, ALogP 3.66, HBA 4, HBD 2, PSA 55.99, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(C(F)(F)F)c3)c2c1
InChIKey: JEDSBKWPRAXNJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.39, ALogP 5.53, HBA 5, HBD 1, PSA 63.84, QED 0.49
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Br)s1
InChIKey: VOMVGESEQIDZMP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.31, ALogP 4.66, HBA 5, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): COc1ccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: MSDFXFCYOKJSEQ-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 365.43, ALogP 3.07, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Cl)cc3)nnc12
InChIKey: JPMUDLGIGGZLAN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.88, ALogP 3.26, HBA 7, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1
InChIKey: CQLBORDEKDMTEW-MWGAKABSSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5275 nM (pChEMBL 5.28000020980835)
Descriptors: MW 607.11, ALogP 5.76, HBA 5, HBD 2, PSA 114.09, QED 0.27
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)c2ccccc12
InChIKey: ABGUROHCEYEZIX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.81, ALogP 4.45, HBA 4, HBD 0, PSA 35.01, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12
InChIKey: SOVNCTNQAWWYAQ-OQLLNIDSSA-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 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIKey: CUDQDMCWUWDVDI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 491.01, ALogP 1.96, HBA 5, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: MVTLATINKNLPEJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.43, ALogP 3.11, HBA 6, HBD 0, PSA 94.31, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccco2)c(C)c1
InChIKey: PPYQQNVPZJPLNA-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 272.3, ALogP 2.15, HBA 3, HBD 2, PSA 71.34, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1
InChIKey: JGJMYNZUNBIRBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.47, ALogP 3.45, HBA 5, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cccnc1
InChIKey: KLHHTSOKULJTJG-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=O)c2ccccc21
InChIKey: AWFUUPVGLVYYNJ-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 634.65, ALogP 3.69, HBA 10, HBD 2, PSA 146.96, QED 0.22
Compound (SMILES): Oc1ccc(CNc2ccccc2Cl)c2cccnc12
InChIKey: SIQPSBPDNFPNKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.75, ALogP 4.21, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(=O)c1ccc(-n2c(S)nnc2-c2cc(-c3ccco3)[nH]n2)cc1
InChIKey: YIVILBJKJXYRIP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.39, ALogP 3.41, HBA 7, HBD 2, PSA 89.6, QED 0.43
Compound (SMILES): COc1ccc(C(=O)C(C)[n+]2ccc(C)c3ccccc32)cc1[N+](=O)[O-].[Br-]
InChIKey: WMXGBKJRECNRNO-UHFFFAOYSA-M
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 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.38, ALogP 3.8, HBA 4, HBD 0, PSA 73.32, QED 0.3
Compound (SMILES): Cc1c(N=C(S)/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: JTCFRYLLAIKKLL-HKWRFOASSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.57, ALogP 4.76, HBA 5, HBD 1, PSA 42.53, QED 0.38
Compound (SMILES): Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1N
InChIKey: STQIQTRMDSCUFN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 3.18, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): COc1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1OC
InChIKey: PJMJPGFUGZBTAE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.4, ALogP 3.46, HBA 9, HBD 0, PSA 94.3, QED 0.56
Compound (SMILES): CCC1CCCCN1C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: CEEUXCHLTHISIW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 523.05, ALogP 5.74, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: ISFQCEYOUJWELC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.93, ALogP 3.82, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)n1
InChIKey: AGHRYYKCIBSXOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.44, ALogP 3.05, HBA 7, HBD 2, PSA 144.19, QED 0.45
Compound (SMILES): COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1
InChIKey: YXAJCCIYJRNCSS-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 471.56, ALogP 3.29, HBA 8, HBD 1, PSA 97.83, QED 0.44
Compound (SMILES): CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: PYFNQEMZMLMPSL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 23462 nM (pChEMBL 4.630000114440918)
Descriptors: MW 320.4, ALogP 2.61, HBA 7, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)Cc1coc2ccc3ccccc3c12
InChIKey: BAWVSQFSUFJLEH-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 309.41, ALogP 4.78, HBA 2, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCCCn2ccnc2)oc2ccccc12
InChIKey: WDSDUULKTDVWQT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 2.76, HBA 4, HBD 1, PSA 60.06, QED 0.73
Compound (SMILES): OCc1c(OCc2cccc(F)c2)ccc2ccccc12
InChIKey: NRMAYNKQFOMWFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.31, ALogP 4.05, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: LJFJYTOZTRBQST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.32, ALogP 3.7, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)c2ccc(Cl)c(Cl)c2)s1
InChIKey: XJMMGQRRJYYUJB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.17, ALogP 3.72, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cc(OC)ccc2OC)c1C
InChIKey: HBQXMGFHKINTKH-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 485.54, ALogP 2.58, HBA 8, HBD 2, PSA 121.4, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2nc(O)c3c(-c4ccccc4)csc3n2)cc1
InChIKey: YSLVSHXCUREOBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.38, ALogP 4.43, HBA 5, HBD 2, PSA 83.31, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1
InChIKey: WTNWGEGMEAMYKQ-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 791.32 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.1, ALogP 2.36, HBA 4, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): C=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1
InChIKey: UZOFRBHEEZZUOK-KIYNQFGBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.48, ALogP 4.35, HBA 6, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): COC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)o1
InChIKey: HOLXJSURQUQCAT-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.28, ALogP 3.1, HBA 7, HBD 0, PSA 104.7, QED 0.4
Compound (SMILES): COc1ccc(-n2c(O)nc3c(C(N)=O)nc(C4CCCCC4)nc32)cc1
InChIKey: XARRBHISDJGPLE-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 367.41, ALogP 2.68, HBA 7, HBD 2, PSA 116.15, QED 0.73
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CNC1CCCCC1
InChIKey: GTOVOXGKRVGLKJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.4, ALogP 2.82, HBA 4, HBD 3, PSA 83.22, QED 0.74
Compound (SMILES): CCCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: YOCBHSHCCGTRNO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.38, ALogP 2.52, HBA 6, HBD 1, PSA 52.19, QED 0.59
Compound (SMILES): CCn1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)cn1
InChIKey: BQYFIAVBDDOJIP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 363.47, ALogP 3.51, HBA 5, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIKey: VFZYASUJPYBXST-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.66, ALogP 4.27, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): Cc1sc2nc(CSCC(=O)Nc3ccc(N4CCOCC4)cc3)nc(O)c2c1C
InChIKey: SFIIKFLDHJXIJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 3.72, HBA 8, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1nc(-c2cccc(Br)c2)oc1C
InChIKey: YFYVUXYZUFFCKJ-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 415.24, ALogP 4.8, HBA 6, HBD 0, PSA 70.4, QED 0.45
Compound (SMILES): CC(c1nnc(S)n1Cc1ccccc1)N(C)C
InChIKey: JOVMASMEYGIKJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.38, ALogP 2.24, HBA 5, HBD 1, PSA 33.95, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1C
InChIKey: GJVYZURXBKIXHR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.5, ALogP 1.77, HBA 6, HBD 2, PSA 118.64, QED 0.58
Compound (SMILES): CC(C)CCOC(=O)C(C)Sc1nnc(O)nc1O
InChIKey: FVDCOFYVXQMGHN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.34, ALogP 1.35, HBA 8, HBD 2, PSA 105.43, QED 0.6
Compound (SMILES): Cc1sc(NC(=O)CN2CCOCC2)c(C(=O)c2ccccc2)c1C
InChIKey: CZVNOJREYDRWSC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 358.46, ALogP 2.87, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=P1(Nc2nc3ccc(Cl)cc3s2)COc2ccccc2O1
InChIKey: ONOJRVCKEKPZJK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.74, ALogP 4.98, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): Nc1nonc1-c1noc(-c2ccc(Br)o2)n1
InChIKey: YQIXRQJASAHXOL-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 298.06, ALogP 1.72, HBA 8, HBD 1, PSA 117, QED 0.76