lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccco1
InChIKey: HCQDWAKIDFCJKE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.28, ALogP 1.42, HBA 3, HBD 2, PSA 79.54, QED 0.8
Compound (SMILES): CC(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: SWLMOECQHBGGSD-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 360.67, ALogP 4.12, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: FTCWIBNIYIEHDT-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 238.09, ALogP 2.42, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): Cc1nnc2nc(SCC(=O)NCC3CCCO3)n(-c3ccc(Br)cc3)c(N)c1-2
InChIKey: SRVMPDDAKJVLGU-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 477.39, ALogP 2.81, HBA 8, HBD 2, PSA 107.95, QED 0.42
Compound (SMILES): O=S(=O)(CCO)c1ccc2oc(O)nc2c1
InChIKey: ISHPWNGFVKNMRV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.24, ALogP 0.3, HBA 6, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): COCc1cc(C)nc(NC2CCCCC2)c1C#N
InChIKey: QJWCTDCYFSLQAW-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 259.35, ALogP 3.15, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): O=C1CSC(=S)N1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UMJYWCAHEYFAMO-QCDXTXTGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.76, ALogP 2.44, HBA 6, HBD 0, PSA 75.81, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)o1
InChIKey: FOBNNSSNVSMNMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 242.69, ALogP 2.69, HBA 5, HBD 1, PSA 48.15, QED 0.82
Compound (SMILES): CN=C(S)N1CCN=C1Nc1nc(C)cc(C)n1
InChIKey: ZCKAGTIIQVEIGE-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.36, ALogP 1.09, HBA 5, HBD 2, PSA 65.77, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: JLRCTOVDHOHSFL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 376.46, ALogP 2.31, HBA 6, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: AXDXLIZLBDPVNF-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 366.42, ALogP 2.98, HBA 3, HBD 3, PSA 91.42, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c2ccccc12)NCC1CCCO1
InChIKey: MPVBTZXQUOIVKV-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 379.49, ALogP 3.68, HBA 5, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): CCCC[S+]([O-])CC(C[S+]([O-])CCCC)OC(=O)c1ccc(C)cc1
InChIKey: DNXQKCAJAHKMCV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.58, ALogP 3.62, HBA 4, HBD 0, PSA 72.42, QED 0.41
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc(Cl)cn1
InChIKey: OLBKSGJEFDZLJV-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 282.76, ALogP 2.2, HBA 5, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): CCOc1nc(N=C(N)N)nc2c(C)cccc12
InChIKey: FIIINVTXWYOJPG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.29, ALogP 1.24, HBA 4, HBD 2, PSA 99.41, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c(=O)n(-c2ccccc2)n1C
InChIKey: APVISUILTKFCCB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.42, ALogP 4.06, HBA 8, HBD 1, PSA 99.36, QED 0.42
Compound (SMILES): COc1cc(-c2nnc3sc(-c4ccncc4)nn23)cc(OC)c1OC
InChIKey: VZJCMTLGBILMKU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): Brc1ccc(-c2nnc3sc(CNC4CCCC4)cn23)cc1
InChIKey: XINUXXZHZOFABN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.31, ALogP 4.25, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): Cc1cc2ccccn2c1C(=O)C(=O)O
InChIKey: CCPXKHHOEGGLHV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.52, HBA 3, HBD 1, PSA 58.78, QED 0.59
Compound (SMILES): Nc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: REYOCEWWSNTXIK-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 180.12, ALogP 0.71, HBA 6, HBD 1, PSA 108.08, QED 0.39
Compound (SMILES): CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1
InChIKey: GPRVGNYBRCIJBM-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 351.41, ALogP 3.4, HBA 7, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CCc2nc3ccccc3s2)cc1
InChIKey: PGYWCIKAVAVDHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.38, ALogP 4.12, HBA 4, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): Cl.O=C(CNCc1cccs1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VEOGDNMKXREGLY-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 304.46, ALogP 2.92, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cc(C(=O)O)c(O)nc1C
InChIKey: RRZTUQQCXRBPRG-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 167.16, ALogP 1.1, HBA 3, HBD 2, PSA 70.42, QED 0.66
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O
InChIKey: KVQYKZAGHFWBBH-MHWRWJLKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.42, ALogP 2.63, HBA 5, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)NCCc2ccccc2)s1
InChIKey: DYZWMDPWQPFHCZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.48, ALogP 2.81, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): COc1cc(C)c(CN2CCN(c3ccccc3)CC2)cc1C
InChIKey: NFGJGJHFBGZVMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.44, ALogP 3.63, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1cccc(Cl)c1
InChIKey: HDZBQBBCRFHRIE-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 438.96, ALogP 4.09, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): CCCC(C(=O)c1ccccc1)n1cncn1
InChIKey: GIASLOOCOYGRGM-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 229.28, ALogP 2.5, HBA 4, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C)s1
InChIKey: UONIICGYILZSHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.4, ALogP 1.89, HBA 6, HBD 2, PSA 93.21, QED 0.81
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccco1
InChIKey: RVQLAJSJIFAYBD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 204.23, ALogP 2.08, HBA 3, HBD 1, PSA 47.17, QED 0.81
Compound (SMILES): CCC(CC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIKey: CHPFDGQCKZEMJH-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 295.34, ALogP 2.78, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(O)[nH]n2)c(C)c1
InChIKey: OODUMHPKISUOEG-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 188.23, ALogP 2.4, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: NQKVIUQQUPIAFQ-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 327.77, ALogP 1.7, HBA 5, HBD 1, PSA 84.71, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2
InChIKey: CAWSVFVFDPTCOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCN1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
InChIKey: IZTXOLYDQAZEMI-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 289.81, ALogP 3.78, HBA 3, HBD 1, PSA 28.16, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
InChIKey: GVHQFADSMRCYQK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.55, ALogP 2.65, HBA 7, HBD 3, PSA 147.22, QED 0.48
Compound (SMILES): CCSc1ccccc1C(=O)Nc1cccc(OC)c1
InChIKey: XEWJPXFCQWWBMD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.38, ALogP 4.06, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(C)c(C)sc32)c1
InChIKey: ZMRGZLWEBJORTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.53, ALogP 3.84, HBA 6, HBD 1, PSA 73.1, QED 0.52
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(C(C)=O)cc1
InChIKey: KQRIQGUAGLCVFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.35, ALogP 3.38, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIKey: PZVYLAZAEQNBJA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.35, ALogP 3.02, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(C(N)=O)c1.[Br-]
InChIKey: ARRGWNOOJNOMMP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.4, ALogP 3.18, HBA 2, HBD 1, PSA 64.04, QED 0.58
Compound (SMILES): CCc1n[nH]c(SCC(=O)NCCc2ccccc2)n1
InChIKey: HCUAHFPDPFIDHE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.39, ALogP 1.82, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCOc1cccc(C(=O)Nc2nnc(-c3ccco3)s2)c1
InChIKey: AUGBKBASRNTBQI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.35, ALogP 3.45, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HDDHBTTYYODODJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.38, ALogP 4.12, HBA 5, HBD 0, PSA 70.83, QED 0.52
Compound (SMILES): CCCCCNc1nc(NCCCO)c(C#N)c2c1CN(C)CC2
InChIKey: BTXROBZDLNQXQQ-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 331.46, ALogP 2.34, HBA 6, HBD 3, PSA 84.21, QED 0.6
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)cc1
InChIKey: AEUHHCBVFFNKHP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 316.36, ALogP 2.44, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1
InChIKey: PYOMUPAJOCDLDW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 3.42, HBA 6, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1
InChIKey: QAHYPGXGLUCIJJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.34, ALogP 2.16, HBA 4, HBD 2, PSA 92.7, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)c(C)c1
InChIKey: PSSTYFNCKWGDQL-SDNWHVSQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 554.69, ALogP 5.49, HBA 6, HBD 1, PSA 95.75, QED 0.38
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: NOFMWORTXYSFEE-ATEJDMMGSA-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 488.54, ALogP 2.09, HBA 6, HBD 0, PSA 101.06, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C(N)=O
InChIKey: KDGYMRJPDJVKQJ-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 355.78, ALogP 3.65, HBA 4, HBD 2, PSA 98.22, QED 0.75
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HXIQDWSDOYUADA-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 443.35, ALogP 5.74, HBA 4, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(C)(=O)=O)n2)cc1
InChIKey: DYRWMCVXDPUZNP-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 417.49, ALogP 2.33, HBA 9, HBD 2, PSA 107.37, QED 0.55
Compound (SMILES): CN(C)C(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1
InChIKey: UCUZLOZCUKBOAT-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 372.49, ALogP 2.49, HBA 7, HBD 1, PSA 97.56, QED 0.53
Compound (SMILES): O=C(/C=C/NCc1cccnc1)C(F)(F)C(F)(F)F
InChIKey: GLLRGLUPTUWXOM-HWKANZROSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.2, ALogP 2.45, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2C)C1
InChIKey: PPZYXLPJPZNQIS-ACCUITESSA-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 438.59, ALogP 2.61, HBA 6, HBD 1, PSA 95.75, QED 0.73
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])n1
InChIKey: GOYJMTJVCZJGLT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.53, ALogP 3.19, HBA 7, HBD 1, PSA 131.74, QED 0.49
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: KLFYXOBBODCPSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.42, ALogP 2.72, HBA 7, HBD 1, PSA 111.64, QED 0.62
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O
InChIKey: LGYPESJAICLKSW-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 427.46, ALogP 1.33, HBA 7, HBD 2, PSA 111.65, QED 0.53
Compound (SMILES): CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2nc1O)C(=O)NC1CCCCC1
InChIKey: SDACTFXNGMCQLR-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 438.62, ALogP 4.89, HBA 4, HBD 2, PSA 68.7, QED 0.67
Compound (SMILES): CCN(CC)C(=O)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1
InChIKey: OFZVXBHQRSTPJD-LBPRGKRZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.59, ALogP 3.35, HBA 8, HBD 1, PSA 97.56, QED 0.58
Compound (SMILES): O=C(CSc1nc(-c2cccs2)nc2cc(=O)[nH]n12)Nc1ccccc1Cl
InChIKey: ZXDWUGLWNRDYMM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.9, ALogP 3.53, HBA 7, HBD 2, PSA 92.15, QED 0.48
Compound (SMILES): C=CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: JMNSGUFKLFBMTC-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 393.45, ALogP 0.2, HBA 11, HBD 1, PSA 116.7, QED 0.36
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OCc3ccccc3)cc2)no1
InChIKey: SRIIENURHIPDFI-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 470.48, ALogP 5.25, HBA 7, HBD 1, PSA 106.01, QED 0.37
Compound (SMILES): COC(=O)CNC(=O)c1ccccc1F
InChIKey: XBIXAJSPXHCRMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 211.19, ALogP 0.73, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)o1
InChIKey: WWXLJKOHVIOUGV-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 386.45, ALogP 3.74, HBA 3, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: VXBLFSSJJNHHEI-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 290.28, ALogP 2.92, HBA 4, HBD 1, PSA 83.1, QED 0.79
Compound (SMILES): O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ccccc2F)CC1
InChIKey: JRQAHKUEDMWKRQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.48, ALogP 2.49, HBA 4, HBD 3, PSA 88.67, QED 0.54
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(C)n(Cc2cccnc2)c1C
InChIKey: KFEFGYRGUOOTQU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.33, ALogP 2.12, HBA 6, HBD 0, PSA 70.42, QED 0.81
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)O
InChIKey: CRSMRBYEBHOYRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.26, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CC(C)(C)c1nc2scc(-c3cccs3)c2c(=O)o1
InChIKey: ICEASDDVJYLFJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.4, ALogP 4.28, HBA 5, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: FWPZQDZTLOPSID-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.51, ALogP 3, HBA 6, HBD 1, PSA 79.31, QED 0.64
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)C1
InChIKey: JKDLQQFYBFKTLE-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 459.36, ALogP 2.32, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1SCCc1ccccc1
InChIKey: UZERZZRWECLIKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.33, ALogP 3.11, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(NC(=O)COC(=O)C(CCSC)NC(C)=O)nc1C
InChIKey: GWMNUBBJWQWNOB-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 417.51, ALogP 1.37, HBA 9, HBD 2, PSA 123.69, QED 0.55
Compound (SMILES): Clc1ccccc1N1CCN(Cc2ccco2)CC1
InChIKey: WHTVSHHCWHMESK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.77, ALogP 3.26, HBA 3, HBD 0, PSA 19.62, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1NCCc1ccccn1
InChIKey: DZJUZYHLDKWARS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.71, ALogP 3.3, HBA 4, HBD 1, PSA 68.06, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: WHJKAYLECAWDDG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.8, ALogP 1.69, HBA 7, HBD 2, PSA 158.7, QED 0.41
Compound (SMILES): NC1(P(=O)(O)O)CCCCC1
InChIKey: VMSRCTIIPRWCGJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 179.16, ALogP 0.78, HBA 2, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C(C)=O)c2)c1OC
InChIKey: YQDKIBOQKYXCNL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.56, ALogP 4.95, HBA 6, HBD 1, PSA 98.08, QED 0.43
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21
InChIKey: MPSHWVKFTRXUPK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.44, ALogP 1.58, HBA 7, HBD 0, PSA 98.82, QED 0.73
Compound (SMILES): COc1ccc(-c2csc3ncnc(N4CCN(CCO)CC4)c23)cc1
InChIKey: UDEDROSKQVBQSF-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 370.48, ALogP 2.48, HBA 7, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3ccccc3C)c3nc(C)ccc3c2=O)cc1
InChIKey: GPROFZNJXPCMBN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.46, ALogP 4.6, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: BVBSOWYOWUOFBV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.41, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.58