lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: FYSWJHPNBGTKJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.36, ALogP 3, HBA 5, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: MHGGMUPXZHLTJF-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 331.44, ALogP 1.4, HBA 5, HBD 0, PSA 45.55, QED 0.8
Compound (SMILES): C[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIKey: ZQKFSTIKJYMHEP-ZETCQYMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.77, ALogP 2.72, HBA 6, HBD 1, PSA 82.01, QED 0.67
Compound (SMILES): CCOc1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1O
InChIKey: PODIVWKHCRYKOC-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 393.45, ALogP 3.17, HBA 7, HBD 2, PSA 102.16, QED 0.71
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: FMDMITMSARKEPS-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 338.45, ALogP 3.08, HBA 4, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): Cn1c(C(=O)O)c(CC(=O)NCC2COc3ccccc3O2)c2ccccc21
InChIKey: LBXWIPVVVJFNIP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 89.79, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)NCCOc1ccccc1Cl
InChIKey: IGVJVPAOPZBZBU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.76, ALogP 3.46, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: VXCWKKYFAOEINW-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 281.38, ALogP 3.34, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOCCCN(Cc1cc2cc(C)cc(C)c2nc1O)C(=O)N(CC)CC
InChIKey: CKPXLXBRKAINGX-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 387.52, ALogP 4.25, HBA 4, HBD 1, PSA 65.9, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2F)CC1
InChIKey: QYVFRQWKOKOUSF-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 300.38, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Cc1ccc(OCc2nnc(-c3ccccc3)o2)cc1
InChIKey: QGMXNKNPBDJMDK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: OIGRXUPIFPAELR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.44, ALogP 3.36, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CC1(C)NC(C(=O)c2ccccc2)=[N+]([O-])C1(C)O
InChIKey: NARWLYGPRBKBBA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.28, ALogP 0.87, HBA 4, HBD 2, PSA 75.4, QED 0.46
Compound (SMILES): O=C(COC(=O)c1cccs1)NCC1CCCO1
InChIKey: OUNUIZSNLSUMQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.32, ALogP 1.2, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(F)cc2)s1
InChIKey: MNCJXMLVRUVQIV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.37, ALogP 3.23, HBA 6, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)N1CCC(N2CCN(c3ccccc3OC)CC2)CC1
InChIKey: PULHLXJAUJECFX-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 409.53, ALogP 3.13, HBA 5, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(C)cc1
InChIKey: IHRKBZGURKBWFR-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 2.96, HBA 5, HBD 2, PSA 81.78, QED 0.85
Compound (SMILES): COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O
InChIKey: QHVWLNLVYIXXIS-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 419.43, ALogP 3.81, HBA 6, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)o1
InChIKey: HYRZMGIOWURRLN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.25, ALogP 4.28, HBA 7, HBD 0, PSA 83.56, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(-n3cccn3)cc2)[C@@H](O)[C@H]1O
InChIKey: JGRFICSVTDXIJO-WVSUBDOOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.45, ALogP 0, HBA 11, HBD 4, PSA 149.16, QED 0.34
Compound (SMILES): O=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1
InChIKey: FYIPNJMDLPBTAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.28, ALogP 2.23, HBA 6, HBD 1, PSA 93.83, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OC(C)C(=O)N3CCOCC3)c2)cc1
InChIKey: RATPJWLDDWKQIN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 462.52, ALogP 2.21, HBA 7, HBD 1, PSA 111.24, QED 0.63
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: IVUPIZYCVLWHAX-BJKOFHAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.34, ALogP 4.8, HBA 7, HBD 1, PSA 92.32, QED 0.51
Compound (SMILES): O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIKey: NOFFCWXIBYKMBU-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 248.2, ALogP 1.87, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UKWOHPYSEQCMAR-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 380.42, ALogP 3.39, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc(C(=O)C2CN(C)CC2C(=O)c2ccc(OC)cc2)cc1
InChIKey: YMWNTSPJWJLIPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 2.95, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)cc1
InChIKey: KYELDATUAXEVOY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.39, ALogP 3.83, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCNCc2cccnc2)c1.Cl
InChIKey: CINRUOLBPQCYFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.43, ALogP 4.07, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): O=C(NCCc1nc2ccccc2n1Cc1ccc(F)cc1)c1ccco1
InChIKey: FOWCKBBQTSYWQN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 363.39, ALogP 3.79, HBA 4, HBD 1, PSA 60.06, QED 0.57
Compound (SMILES): S=C(NC1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: PIFVVSQZWDKWCN-RMKNXTFCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.51, ALogP 3.13, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): O=C1N=C(Nc2cccnc2)S/C1=C\c1cccc(F)c1
InChIKey: ALBKHQUDALGCBR-JYRVWZFOSA-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 299.33, ALogP 3.3, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccccc1
InChIKey: PXXDQFNUCNGLAI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.12, HBA 6, HBD 0, PSA 74.33, QED 0.52
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1cccc(C(=O)O)c1
InChIKey: HLGRYCBEUMHXAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.43, ALogP 3.03, HBA 7, HBD 2, PSA 105.07, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIKey: UENZHUIVRRGYIZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.5, ALogP 2.66, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc(Br)ccc1Cl
InChIKey: CEGLMXXCTGCEDH-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 498.81, ALogP 5.32, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O
InChIKey: VXCKRBSXETZKOM-PUUMNCOASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 564.64, ALogP 4.43, HBA 6, HBD 1, PSA 112.14, QED 0.45
Compound (SMILES): CCc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1
InChIKey: HCKGLSSUSCFFTE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.44, ALogP 3.88, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)cc(O)n2n1)c1ccc(Cl)cc1
InChIKey: QXCLZFHQQCKLLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.78, ALogP 3.4, HBA 6, HBD 2, PSA 92.41, QED 0.58
Compound (SMILES): CCOC(C(=O)OCC(O)CN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: DLVTZTBCSALIOB-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 385.5, ALogP 3.21, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: DQRKUIHLZCUWTO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.93, ALogP 2.88, HBA 4, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): C[C@@H](C(=O)Nc1nc2ccc(F)cc2s1)N1C(=O)C2CC=CCC2C1=O
InChIKey: ACJKYQPBBNPTLB-GCVQQVDUSA-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 373.41, ALogP 2.71, HBA 5, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CCCn1c(COc2ccccc2OC)nc2ccccc21
InChIKey: SZBHUEXHIXASTF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.37, ALogP 4.03, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCOCC1
InChIKey: WOHXXLNZHJZIFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.25, ALogP 4.26, HBA 3, HBD 0, PSA 25.61, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1.Cl
InChIKey: RPKYQCBOBKELNK-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 293.33, ALogP 3.55, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Oc1ccc(Cc2ccc(Cl)cc2)c(O)c1
InChIKey: MJYNBOVNNIZYEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.68, ALogP 3.34, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)COc1ccccc1OC
InChIKey: FDRIAZDRQICXMO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.34, ALogP 2.4, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(-c3ccco3)n1C1(CCCC1)C2
InChIKey: RUXGKGLGTIFCHJ-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 351.41, ALogP 4.05, HBA 6, HBD 0, PSA 62.31, QED 0.71
Compound (SMILES): Brc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: XGPZJFFBCSRGTI-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 332.23, ALogP 4.71, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2nnc(C)s2)s1
InChIKey: URAGGMHNCFBLIM-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.5, ALogP 2.71, HBA 9, HBD 1, PSA 80.66, QED 0.47
Compound (SMILES): CC(=O)C(=Cc1ccc(C(=O)O)cc1)C(C)=O
InChIKey: XWPCVQXBBFGWQE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 232.24, ALogP 1.95, HBA 3, HBD 1, PSA 71.44, QED 0.49
Compound (SMILES): Cc1ccc(-c2noc(COc3ccc(Br)c(C)c3)n2)cc1
InChIKey: DCTYSNVCXVTZCK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 359.22, ALogP 4.69, HBA 4, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1
InChIKey: SKBYXPOHZGLAAR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.51, ALogP 4.41, HBA 6, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2
InChIKey: OOBUIHNECFZFCS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.91, ALogP 3.85, HBA 3, HBD 1, PSA 37.6, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: ZVJOXRHGUOMIHC-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.85, ALogP 3.48, HBA 7, HBD 1, PSA 103.16, QED 0.79
Compound (SMILES): CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccccc4)c(C)s3)C(=O)C21
InChIKey: ONPLRFHNPZGXQL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8523.6 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.5, ALogP 4.6, HBA 4, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): Fc1cccc(Cn2nnc(N3CCCCC3)n2)c1
InChIKey: MOESHSZPBKLLCG-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 261.3, ALogP 1.85, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CCNc1nc(-c2cc3ccccc3o2)cs1
InChIKey: XSYQQTPYYMMRDN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 244.32, ALogP 3.99, HBA 4, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): O=C(O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1
InChIKey: YZNOCZYSARSFSL-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 354.43, ALogP 2.84, HBA 5, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-]
InChIKey: JXBBHIXFJLRNOB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 291.33, ALogP 0.71, HBA 5, HBD 1, PSA 78.04, QED 0.51
Compound (SMILES): CSc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1SC
InChIKey: GLQNURAKZUUSGQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.56, ALogP 3.84, HBA 8, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC1CCC(NC(=O)C(NC(=O)c2ccccc2)C(C)C)CC1
InChIKey: NMUWVVVPTMERFQ-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 316.45, ALogP 3.14, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C(=O)OCC)c1C
InChIKey: JCPGBKSZJKNBHH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.51, ALogP 3.78, HBA 11, HBD 1, PSA 133.76, QED 0.37
Compound (SMILES): CN(C)c1cccc(C(=O)NCC2CCCO2)c1
InChIKey: SUNHVMALZKDCNK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.33, ALogP 1.66, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1C
InChIKey: UENZGXCKKIIDOR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.35, ALogP 2.19, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: VFBYOVGWVAWRCW-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 381.37, ALogP 2.32, HBA 10, HBD 0, PSA 105.16, QED 0.49
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)COc2ccc3ccccc3c2)n1
InChIKey: NHFJDFPALCFZLB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.43, ALogP 3.42, HBA 6, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: HZTDIPNZSHIKPT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.19, ALogP 3.91, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ncccn4)CC3)cnn2-c2ccccc2)CC1
InChIKey: LEPBZRGKWDJXBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.63, ALogP 3.74, HBA 8, HBD 0, PSA 96.69, QED 0.52
Compound (SMILES): COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCC(=O)O)cc1
InChIKey: IRHXLNYIIQNWBT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.43, ALogP 2.76, HBA 9, HBD 1, PSA 104.93, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1NCCc1ccccc1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: DLICXRANLDJSBY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8858 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.42, ALogP 2.53, HBA 5, HBD 1, PSA 93.6, QED 0.38
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(C)=O
InChIKey: OJPPUOOZXSETBC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.54, ALogP 2.71, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CN2CCOCC2)cc1
InChIKey: OYXIJWPQSSWQBO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.41, ALogP 2.54, HBA 5, HBD 1, PSA 60.03, QED 0.91
Compound (SMILES): Oc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: ZDUVLDCZFKNYHH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 2.93, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)N1CCCC1C(=O)O
InChIKey: OTQCEDSGNLCOQI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.34, ALogP 2.57, HBA 3, HBD 1, PSA 70.75, QED 0.9
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: ADUHGNOQZMBVPZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.79, ALogP 4.1, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)SC1=S
InChIKey: BASITIPBIUQUOT-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.35, ALogP 4.45, HBA 5, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C[C@@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: NSRWMVXYJNPXIM-XMHCIUCPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.44, ALogP 2.5, HBA 4, HBD 2, PSA 98.65, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21
InChIKey: AKOSCKMOJYFGJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.45, ALogP 2.86, HBA 6, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1
InChIKey: JGAWDGFDURGXDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.56, ALogP 4.49, HBA 5, HBD 1, PSA 84.3, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N2CCOCC2)cc1Cl
InChIKey: MQULYGTWXRVURK-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 239.7, ALogP 2.12, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1Br
InChIKey: GRHYYXKLNQYSDD-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 353.19, ALogP 5.19, HBA 2, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl
InChIKey: AJAQJWXQHHSQIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.6, ALogP 3.85, HBA 9, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: BAEYUWYPPFNQEB-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 433.35, ALogP 2.46, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1N=Nc1c(C)n[nH]c1O
InChIKey: SITDVXWEAFRMNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.25, ALogP 2.63, HBA 6, HBD 2, PSA 99.93, QED 0.65
Compound (SMILES): CC(OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OTJHPPYDFRQIFX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 448.5, ALogP 2, HBA 7, HBD 2, PSA 134.02, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)cc1OC
InChIKey: MDJQAAOAXGMWDH-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 395.46, ALogP 3.39, HBA 5, HBD 3, PSA 96.47, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1
InChIKey: IUPZPTQZMZAJBR-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 516.69, ALogP 5.64, HBA 6, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: GGQOVVCYIKFWMM-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 378.82, ALogP 3.24, HBA 6, HBD 1, PSA 91.86, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)c2c(C)cc(=O)oc2C)c2ccccc2)cc1
InChIKey: KGVVRKBMBWTOQY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.41, ALogP 4.35, HBA 5, HBD 0, PSA 73.58, QED 0.49