lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)N(C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SIIWTVXBYGNONW-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 389.48, ALogP 3.64, HBA 4, HBD 2, PSA 95.58, QED 0.83
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21
InChIKey: JLCWOEFGDAUARI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.43, ALogP 3.55, HBA 6, HBD 2, PSA 97.63, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1
InChIKey: FMSLHNBVUVIBRO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.41, ALogP 4.31, HBA 4, HBD 0, PSA 26.93, QED 0.66
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: ORZCSGVZPMCBKW-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 494.59, ALogP 3.78, HBA 7, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)C(NCCC(C)C)c2ccccc2)c1
InChIKey: TUGIETVITRMFQM-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 326.44, ALogP 4.01, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): Cc1[nH]c2c(C)cccc2c1CN1CCC(CO)(Cc2ccccc2)CC1
InChIKey: BYHBJKWGXFGDAI-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 362.52, ALogP 4.6, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIKey: ZKDQUBKHXMXRRH-JLHYYAGUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.56, ALogP 4.61, HBA 5, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2cccnc2)c1C
InChIKey: FICYWTWPXNYAFA-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 238.29, ALogP 2.47, HBA 4, HBD 1, PSA 75.59, QED 0.87
Compound (SMILES): CC(Oc1ccccc1F)C(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: YKLJMDVAQJAKSC-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 469.47, ALogP 1.21, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): Nc1nc(Br)c2ccccc2c1-c1ccc(F)cc1
InChIKey: YMGDDURRPRLJCZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.16, ALogP 4.39, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): COCCn1c(C)cc2c(c1=O)C(c1ccco1)C(C#N)=C(N)O2
InChIKey: LEGHMNLGYKZMMW-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 327.34, ALogP 1.61, HBA 7, HBD 1, PSA 103.41, QED 0.91
Compound (SMILES): O=C(CNCCN1CCOCC1)Nc1ccccc1Sc1ccccc1.O=C(O)C(=O)O
InChIKey: PWVGWFXFRRFYAB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.51, ALogP 2.7, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C(NC(=O)c2ccc(O)nc2)c2ccc(C)cc2)cc1
InChIKey: NLHUZFAMAUCHPI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.43, ALogP 3.21, HBA 5, HBD 3, PSA 100.55, QED 0.6
Compound (SMILES): CCOc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(C)(=O)=O
InChIKey: KFDLNTKZRUJNIR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 392.48, ALogP 2.18, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIKey: SHJYNUFRPBPURH-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 456.73, ALogP 4.42, HBA 5, HBD 3, PSA 96.3, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2sccc2-n2cccc2)c1
InChIKey: CGVYPOMGMBYPRY-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 340.41, ALogP 3.31, HBA 4, HBD 3, PSA 75.16, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2C[C@H](c3ccccc3)Oc3cc(C)cc(C)c32)cc1
InChIKey: BUIPSHQTUUBPIM-FCHUYYIVSA-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 344.45, ALogP 5.97, HBA 2, HBD 0, PSA 18.46, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nnc(S)s2)cc1
InChIKey: PJUZJANIFFPCED-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.36, ALogP 2.82, HBA 5, HBD 1, PSA 35.01, QED 0.85
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)NCc2cc(C(C)C)no2)no1
InChIKey: NKHFWAZBYHXDPL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.84, ALogP 3.96, HBA 7, HBD 1, PSA 99.62, QED 0.6
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccccc3)CC2)no1
InChIKey: ZNHKEGXVWSDTFT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP 4.89, HBA 4, HBD 0, PSA 55.57, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: LNTNWWHGEMJRFD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.26, ALogP 4.95, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(F)cccc1F
InChIKey: URSZPHQXNMWOTL-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 452.48, ALogP 3.24, HBA 5, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): Clc1ccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1
InChIKey: FVAZFYMEOAMYKD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.83, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1
InChIKey: GJPQJKNTDQRDGH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.89, ALogP 3.74, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C1NC(=O)C(CCc2ccccn2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1
InChIKey: SMXFVTBPDADPFK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.51, ALogP 3.29, HBA 6, HBD 1, PSA 97.83, QED 0.51
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1
InChIKey: SLABZIVVNANDMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.37, ALogP 1.78, HBA 6, HBD 2, PSA 109.12, QED 0.86
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: BRGRTNGLQAAJNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 2.16, HBA 4, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): CCN1CCN(Cc2cc(Br)ccc2O)CC1
InChIKey: XATJQMQCTCNHKL-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 299.21, ALogP 2.29, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O=C(NCc1cccnc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: KVPJJZVEZSSFNS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.41, ALogP 3.86, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: RQJLDSHSQPYIBG-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 339.42, ALogP 4.24, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CCCN=C(S)NC1CC2CCCC(C1)N2CC(C)C.Cl
InChIKey: MFJFVLJYFOLXBN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.51, ALogP 3.31, HBA 2, HBD 2, PSA 27.63, QED 0.46
Compound (SMILES): Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)c1
InChIKey: BXYVEJCBZKVZOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.37, ALogP 2.89, HBA 5, HBD 2, PSA 69.27, QED 0.84
Compound (SMILES): COc1ccc(C(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)C(=O)NC(C)(C)C)cc1OC
InChIKey: QRUCZCIJHDFIAF-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 505.64, ALogP 3.23, HBA 7, HBD 3, PSA 114.99, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: BVICRFJGNOHROJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.33, ALogP 2.69, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCCC(C)C2)CC1
InChIKey: BIMKBNAHNNPTBJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13196 nM (pChEMBL 4.880000114440918)
Descriptors: MW 473.06, ALogP 4.75, HBA 5, HBD 1, PSA 61.61, QED 0.56
Compound (SMILES): Cl.Fc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2CCc2ccccc2)CC1
InChIKey: DRPOVSSKRYLEQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.47, ALogP 2.64, HBA 8, HBD 0, PSA 77.55, QED 0.49
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c1
InChIKey: BSYQOUFIWKJQRQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.54, ALogP 2.55, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CSc1nc(C)cc(C)c1C(N)=O
InChIKey: JKBHMOUWFBUCBV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 196.28, ALogP 1.52, HBA 3, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C[S+]([O-])c3ccccc3)o2)cc1
InChIKey: ZPUOXMBAGNPVFM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.44, ALogP 3.53, HBA 4, HBD 1, PSA 74.53, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)c(F)c1
InChIKey: LSAKQFWYEUULDK-XVNBXDOJSA-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 302.3, ALogP 3.44, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1
InChIKey: KGPRHQFYZHZTNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.43, ALogP 2.47, HBA 7, HBD 1, PSA 111.01, QED 0.42
Compound (SMILES): CCCn1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)cn1
InChIKey: YGVQVVURBKUQJK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.42, ALogP 4.4, HBA 6, HBD 2, PSA 76.77, QED 0.64
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)C1c1ccc(N(C)C)cc1
InChIKey: QRCYMJBYBYHVRY-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 374.44, ALogP 2.68, HBA 5, HBD 2, PSA 98.15, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12
InChIKey: PKFPCZHQFBBDBC-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 305.16, ALogP 4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1
InChIKey: GKRVREOITORPGF-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 442.52, ALogP 3.19, HBA 6, HBD 2, PSA 113.77, QED 0.58
Compound (SMILES): COc1ccc(C(CNC(=O)CCOc2ccccc2)N(C)C)cc1
InChIKey: WWVXBDDJSLZXHZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 342.44, ALogP 2.88, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): COc1ccc(NCCc2ccccn2)cc1.Cl
InChIKey: TZEPGJIMHHBMDM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 2.74, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: LWJYUDLWECOAAM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.55, ALogP 3.44, HBA 9, HBD 0, PSA 76.11, QED 0.47
Compound (SMILES): CN(C)CCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: FQIBZBRPAORTIW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.86, ALogP 4.31, HBA 4, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1
InChIKey: SVTQNIKYJXHJSD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.41, ALogP 0.96, HBA 9, HBD 1, PSA 111.37, QED 0.48
Compound (SMILES): CN(c1ccc(C(=O)N2CCOCC2)cc1)S(C)(=O)=O
InChIKey: UWTBRCGWKOPAAY-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 298.36, ALogP 0.55, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: KXNGDWFQPJLMRR-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 472.97, ALogP 5.69, HBA 4, HBD 0, PSA 53.76, QED 0.38
Compound (SMILES): CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1
InChIKey: MGOHCUFEHZCBPN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444, ALogP 2.35, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cc1cn(COC/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIKey: JAEJGMQKOYDULB-VMPITWQZSA-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 272.3, ALogP 1.53, HBA 4, HBD 1, PSA 64.09, QED 0.84
Compound (SMILES): CC(CN1CCCCC1)OC(=O)c1ccccc1Cl.Cl
InChIKey: YQAVRIHZSDVBGH-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 281.78, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1
InChIKey: RBTGPLDYCIKNQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.41, ALogP 4.68, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1
InChIKey: ZXGNOSQGUYSOFE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.45, ALogP 1.63, HBA 5, HBD 0, PSA 79.81, QED 0.79
Compound (SMILES): CC1CCC(C(=O)NC(C(=O)NCCCN2CCOCC2)C(C)C)CC1
InChIKey: DUKYVKPIHXPZSU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.53, ALogP 1.79, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): O=C(NC1CCSc2ccccc21)c1cccc(Cl)c1
InChIKey: JJYFVIMWGIXBOR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.81, ALogP 4.31, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIKey: GYIGZACWAPWURC-MDWZMJQESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.34, ALogP 2.55, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)no1
InChIKey: WRUYVPAPSGQSGG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.37, ALogP 3.29, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc2C1
InChIKey: PWALHQBRPUTTND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.5, ALogP 3.1, HBA 6, HBD 1, PSA 93.2, QED 0.84
Compound (SMILES): COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccccc2)CC1
InChIKey: ITZNCTTVIPOHOY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.39, ALogP 2.7, HBA 6, HBD 0, PSA 75.92, QED 0.47
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1c(C)noc1C
InChIKey: CNRSQRZJDWROTK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.35, ALogP 3.13, HBA 7, HBD 1, PSA 99.89, QED 0.52
Compound (SMILES): CCOC(=O)C(O)(c1ccc(N(CC)C(=O)OC)cc1)C(F)(F)F
InChIKey: LUHMCGKJMJCURM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.31, ALogP 2.59, HBA 5, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3cccnc3)CC2)cc1
InChIKey: YTDJBDNHFGDXQQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.44, ALogP 2.91, HBA 4, HBD 1, PSA 45.59, QED 0.89
Compound (SMILES): CCOC(=O)c1cnn2c(C)cc(-c3ccccc3)nc12
InChIKey: IAYAKQRHDBYXSS-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 281.31, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIKey: BZSSWJNPCNECQE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.31, ALogP 2.75, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)NCc1ccccc1
InChIKey: BIDFOLMJNMHEIR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.43, ALogP 3.46, HBA 6, HBD 1, PSA 98.02, QED 0.38
Compound (SMILES): CN(C)C1(CNC(=O)Nc2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: IWELQSHVPXXCIO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 344.29, ALogP 4.38, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCC(=O)c1cccc2c1NC=C1C(=O)CC(C)(C)CC1=N2
InChIKey: YUIGTQCJOPRMPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 4.05, HBA 4, HBD 1, PSA 58.53, QED 0.84
Compound (SMILES): CN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: AJDUDPWRLIMVAH-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 395.24, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCc1c(O)cc(=O)n(-c2ccccc2)c1-c1ccccc1
InChIKey: SOYMRIKAPSBFNE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 3.77, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): CC(C)CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O
InChIKey: ICBLBZTZDBJJOV-KRWDZBQOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.47, ALogP 3.04, HBA 2, HBD 1, PSA 56.41, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCl)c1
InChIKey: QDGLPAWGHCOJBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.15, ALogP 1.92, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): Cl.OC(COc1ccc2c(c1)OCO2)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: FMNBWRCCTSNCEL-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 374.41, ALogP 2.12, HBA 6, HBD 1, PSA 54.4, QED 0.84
Compound (SMILES): CCc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(C)(=O)=O)cc1
InChIKey: VQJKQOWYHNHBPC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): C1COCCO1.Nc1c(C(=O)O)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIKey: HBDWSQXHDCBOAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.52
Compound (SMILES): O=[N+]([O-])c1cccc(CCl)c1
InChIKey: APGGSERFJKEWFG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 171.58, ALogP 2.33, HBA 2, HBD 0, PSA 43.14, QED 0.39
Compound (SMILES): COc1cc(OC)c(OC)cc1CNCCNC(=O)c1nonc1N.Cl
InChIKey: LLPQXTRKOFODFQ-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 351.36, ALogP 0.2, HBA 9, HBD 3, PSA 133.76, QED 0.54
Compound (SMILES): COc1ccc(OC)c2c1nc1n2CCS1
InChIKey: LSGXWVTVNWFFOI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.3, ALogP 2.16, HBA 5, HBD 0, PSA 36.28, QED 0.8
Compound (SMILES): Cc1cccc(OCCNc2ccc([N+](=O)[O-])cn2)c1
InChIKey: VNMSTCUDOHATKE-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 273.29, ALogP 2.79, HBA 5, HBD 1, PSA 77.29, QED 0.5
Compound (SMILES): COCCCNC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIKey: ZOCCUYGJZRZVAL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.85, ALogP 1.57, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: LOZVONILXXKVGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.34, ALogP 3.98, HBA 3, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CSc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: ACLPGRMEXAUBOL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)C3CCOC3)no2)c(Cl)c1
InChIKey: GJICFIBVVSKIHF-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 366.8, ALogP 2.78, HBA 6, HBD 0, PSA 74.03, QED 0.78
Compound (SMILES): COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1
InChIKey: NWUFGLDPGOLEFF-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 449.56, ALogP 2.41, HBA 6, HBD 2, PSA 107.35, QED 0.67
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCOC)ccc2c1=O
InChIKey: ACAAEQJQUJOVFJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.46, ALogP 1.86, HBA 6, HBD 2, PSA 85.35, QED 0.52