lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNC(=O)CSCc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: ZWHGFRBSFWDPFP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.54, ALogP 4.23, HBA 7, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): N#CCc1c(C#N)c(N)nc(Nc2ccccc2)c1C#N
InChIKey: KYGVDGPFBCMLPB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.29, ALogP 2.22, HBA 6, HBD 2, PSA 122.31, QED 0.88
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: IQLSPVDXOZXXLJ-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 334.4, ALogP 2.71, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): Cc1nc2c(C#N)cnn2c(O)c1Cc1ccccc1
InChIKey: VACZDCVWVZPAKF-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 264.29, ALogP 2.21, HBA 5, HBD 1, PSA 74.21, QED 0.77
Compound (SMILES): NNC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: NXCCQIIUISVAEO-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 469.77, ALogP 4.58, HBA 4, HBD 2, PSA 70.72, QED 0.33
Compound (SMILES): Fc1ccc(CNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: SIFJXBRXYPAAGB-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 229.3, ALogP 3.16, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(C1CCN(c2nc3ccccc3[nH]2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: XURNZCYWOMHCNB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.5, ALogP 3.13, HBA 4, HBD 1, PSA 55.47, QED 0.75
Compound (SMILES): FC(F)(F)c1cnc2c(-c3cccs3)c(-c3nc[nH]n3)sc2c1
InChIKey: QASVFDRZPXOVAN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.37, ALogP 4.83, HBA 5, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O
InChIKey: ZYRTXYGAOUYUGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.96, ALogP 3.97, HBA 5, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): Cc1ccc(CSCC2Nc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3NC2=O)cc1
InChIKey: FZTAGDPETFEBRU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 504.63, ALogP 4.76, HBA 5, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CCn1ccc(C(=O)Oc2ccc(C(C)C)cc2)n1
InChIKey: WVAFMZGQWCVOLS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 3.25, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): O=C(O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: ZNWNABLNHBCMBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.24, ALogP 1.75, HBA 4, HBD 1, PSA 76.74, QED 0.85
Compound (SMILES): C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: FMEQHIUVNQNCRR-SZCFDOLESA-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 510.55, ALogP 1.68, HBA 9, HBD 1, PSA 126.84, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1
InChIKey: NGPHDSNGWQRBAM-CYVLTUHYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.56, ALogP 3.01, HBA 6, HBD 1, PSA 100.62, QED 0.61
Compound (SMILES): C=C(C)[C@@H]1CC=C(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)CC1
InChIKey: GMQBGSKUGGMPAM-JOCHJYFZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.62, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCC(C)CC1
InChIKey: STJILOHWSYJVPQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 291.35, ALogP 2.57, HBA 4, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): O=CN1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: RIYXBHPXDNXIFY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 252.7, ALogP 1.25, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DFVODWHOFQDUHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.36, ALogP -1.56, HBA 10, HBD 0, PSA 100.59, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: LIZNKYZBJLWGDJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.44, ALogP 5.22, HBA 3, HBD 2, PSA 27.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccc(Br)c1
InChIKey: UQFZVSUYDQVMER-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 401.29, ALogP 5.02, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): C=CCN(CC=C)CCOc1ccc(OC(C)C)cc1.O=C(O)C(=O)O
InChIKey: PGUYEVKHRUNVLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.39, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1
InChIKey: RLVSZKQCWQWFNE-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 296.37, ALogP 2.64, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)cc(C)c3c(C)nn(C)c32)c1
InChIKey: ALDQMAIOYRIPBC-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 295.39, ALogP 3.02, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): C=CCSc1nnc(CC(OC)OC)n1-c1ccccc1
InChIKey: LDVBDBQWZCIOLV-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 305.4, ALogP 2.71, HBA 6, HBD 0, PSA 49.17, QED 0.43
Compound (SMILES): CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIKey: CPICVJGACVCASP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.42, ALogP 2.45, HBA 7, HBD 1, PSA 114.24, QED 0.66
Compound (SMILES): O=C1CSC(c2ccccn2)N1c1ccc(Cl)c(Cl)c1
InChIKey: LAMSNXASONJHIQ-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 325.22, ALogP 4.17, HBA 3, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): S=c1nc(-c2ccccc2)oc2c1CCCC2
InChIKey: ADESGXWSHWCJOO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.33, ALogP 3.95, HBA 3, HBD 0, PSA 26.03, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c(Cl)c1
InChIKey: BPDUYBDIWWEMCF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.85, ALogP 2.8, HBA 6, HBD 3, PSA 121.53, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1
InChIKey: XVHXOCAAWQSDMK-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 380.88, ALogP 3.72, HBA 6, HBD 2, PSA 79.96, QED 0.72
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(CCc2ccccn2)CC1
InChIKey: GCMVTGPZSOXYDK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 329.83, ALogP 2.74, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1Cl
InChIKey: HWRBBQJQTUFFTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.9, ALogP 4.98, HBA 4, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): Cc1cccc(-n2nnnc2SCc2csc(-c3ccccc3)n2)c1
InChIKey: ZZBLCHKCRRZHNF-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 365.49, ALogP 4.39, HBA 7, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc(Cl)cc1Cl
InChIKey: ZYKMDVOBBVAGLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.29, ALogP 5.15, HBA 3, HBD 2, PSA 71.19, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: BTJCPQLMXHWVHZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.28, ALogP 3.04, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): O=C(CSc1nnnn1CCCO)Nc1ccc2c(c1)OCO2
InChIKey: OEQNSTHBOCLPJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.36, ALogP 0.51, HBA 9, HBD 2, PSA 111.39, QED 0.7
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: JSIYQVKUEKIQFF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.55, ALogP 3.11, HBA 7, HBD 1, PSA 110.85, QED 0.59
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CCCCC1
InChIKey: RGJIDKJMELPMIT-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 381.89, ALogP 3.84, HBA 6, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OC
InChIKey: MEWRLQUBVOVSGN-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 339.38, ALogP 2.93, HBA 8, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccco2)n1N
InChIKey: HRLVCAPQPHWBPK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.43, ALogP 1.99, HBA 7, HBD 1, PSA 90.18, QED 0.59
Compound (SMILES): CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1
InChIKey: WZFDTGVBKSZGKW-WJDWOHSUSA-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 371.42, ALogP 2.45, HBA 5, HBD 1, PSA 103.41, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCCCC3)cc1
InChIKey: RYVYSDUZZWKDIS-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.4, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCN3CCOCC3)n2)cc1
InChIKey: XBCNGWJQKVTEJD-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 470.52, ALogP 3.1, HBA 7, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: ZFSHCNZFELMCFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.51, ALogP 4.01, HBA 8, HBD 1, PSA 105.09, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCOCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ABSLQDXAASBDEB-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 416.57, ALogP 4.49, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cccc(Cl)c1
InChIKey: NNSRSFWJVOMXKO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.33, ALogP 5.1, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O
InChIKey: WKKLXYJSYPCFFA-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 499.62, ALogP 2.04, HBA 7, HBD 2, PSA 134.29, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1
InChIKey: ZLBOSXQNBMOMQO-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 292.34, ALogP 3.05, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): CCCC(=O)C1=C(N)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: CGNAXISUTFZAQK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.32, ALogP 1.36, HBA 5, HBD 1, PSA 86.46, QED 0.47
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(Cc2nc(Cc3ccccc3)no2)CC1
InChIKey: MJUMLGALCCDJFA-KPKJPENVSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 374.49, ALogP 3.49, HBA 5, HBD 0, PSA 45.4, QED 0.63
Compound (SMILES): O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: OHSOARUQCSXVOH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.49, ALogP 3.89, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O
InChIKey: IHBYEWXAIRYQSC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.54, ALogP 1.96, HBA 7, HBD 2, PSA 111.43, QED 0.44
Compound (SMILES): O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21
InChIKey: MPOFHNPLTNLFTC-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 428.44, ALogP 5.07, HBA 5, HBD 0, PSA 50.5, QED 0.45
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)cc1
InChIKey: NMTHQBBNXYCAFN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 363.48, ALogP 4.9, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIKey: JFBIRMIEJBPDTQ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 49783 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.24, ALogP 1.39, HBA 6, HBD 0, PSA 77.34, QED 0.67
Compound (SMILES): COCC(=O)Nc1ccc(F)cc1
InChIKey: UEPWPISXCWQGGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 183.18, ALogP 1.41, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccs2)n1)c1cccs1
InChIKey: CINZDFDARPQYHS-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 342.49, ALogP 3.41, HBA 6, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3-c3ccccc3)n2)c(-n2cnnn2)c1
InChIKey: VMCVSHUINMTREG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.47, ALogP 2.93, HBA 9, HBD 1, PSA 116.3, QED 0.43
Compound (SMILES): COc1cc(-c2[nH]ncc2CN2CCCC2c2nonc2C)cc(OC)c1OC
InChIKey: XGMBHOKPWOCYMR-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 399.45, ALogP 3.13, HBA 8, HBD 1, PSA 98.53, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: RVYLQKCNHZSOLU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 3.27, HBA 5, HBD 0, PSA 75.81, QED 0.61
Compound (SMILES): CCc1cccc(C)c1Nc1nn2c(=O)c3ccccc3nc2s1
InChIKey: SQGASVVXDNOUAX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 336.42, ALogP 3.92, HBA 6, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): CCCCN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIKey: FWPIJAKCXWYLJB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 420.58, ALogP 2.24, HBA 6, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(OCc2c(F)cccc2Cl)c1
InChIKey: LPJSCNGPVFKCPC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.73, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIKey: RDNWGRFVYNFMAO-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 347.8, ALogP 2.75, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cs1
InChIKey: YOLJWHZRWMBPDV-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 366.34, ALogP 2.55, HBA 5, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1
InChIKey: TYDXTZOUGWPWNR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.46, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: YNGIGKPRMXIZGU-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 387.87, ALogP 4.92, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): CCCCCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: PIUTYFZNDBJFSH-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 336.46, ALogP 2.38, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Fc1ccc(NC(S)=NCc2ccccc2Cl)cc1
InChIKey: HQARCOHKWYFFES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(NCC(=O)c2ccccc2)cc1
InChIKey: MNHWSAHOOBQLNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.32, ALogP 2.94, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1C
InChIKey: FWYHHPLEYKOVAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1
InChIKey: MVINFUBYYASVOP-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 426.54, ALogP 1.94, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIKey: HSTNANLRALLYJP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.29, ALogP 3.37, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): Cc1ccccc1Oc1ccc(-c2nc(N)nc(N)n2)cc1
InChIKey: BPRRZEZHYSNLQP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: HJUZKKKIJXXLAS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.43, ALogP 4.82, HBA 4, HBD 2, PSA 80.57, QED 0.62
Compound (SMILES): CCOC(=O)OCC1OC(c2cc(C)cc(C)c2)C=CC1OC(=O)OCC
InChIKey: MTNRXWGXIGXDEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.42, ALogP 4.01, HBA 7, HBD 0, PSA 80.29, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)c1
InChIKey: UGTIJLWEIQCMST-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.92, ALogP 4.44, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)N3CCCC3)c2=O)cc1
InChIKey: LBFKEERBQSCUFA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.53, ALogP 3.55, HBA 6, HBD 0, PSA 64.31, QED 0.49
Compound (SMILES): CN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CCS(=O)(=O)C1
InChIKey: GKZBEWYIWGULOO-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 404.49, ALogP 1.85, HBA 5, HBD 1, PSA 96.54, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: PBTWKSYBRUAMHQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.99, ALogP 4.6, HBA 6, HBD 1, PSA 76.88, QED 0.64
Compound (SMILES): O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: JALSWMOMPNKHAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 522.65, ALogP 3.85, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1
InChIKey: XTENZWZDTHEQSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.38, ALogP 4.11, HBA 6, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1
InChIKey: FZGWCUSFTXSEGL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.16, ALogP 4.34, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccc(F)cc1
InChIKey: KDIMROYECXNTJM-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 468.35, ALogP 5.81, HBA 5, HBD 0, PSA 47.78, QED 0.26
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1
InChIKey: XJDNNWVQHHYRHL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.82, ALogP 4.49, HBA 6, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C
InChIKey: YRQJWUOJVVUYMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.46, ALogP 3.63, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2F)CC1
InChIKey: NHWQKNFFBGFTNU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.47, ALogP 2.17, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(SCC(N)=O)n1
InChIKey: QCBQQGJBOVXOOK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.39, ALogP 1.09, HBA 7, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)NCCc1nc2ccccc2[nH]1
InChIKey: KRCRLAXHOVRZED-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.26, ALogP 2.41, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: JUCVXJCJKICIPV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.42, ALogP 2.47, HBA 4, HBD 2, PSA 81.58, QED 0.74