lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/NCC3CCCO3)C2=O)c(C)c1
InChIKey: DQRMKFVZQCRHMI-UVTDQMKNSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.38, ALogP 1.54, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CCc1nc(Nc2ccc(OC)cc2OC)c2oc3ccccc3c2n1.Cl
InChIKey: DSOGUDUIAKDJNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 4.7, HBA 6, HBD 1, PSA 69.41, QED 0.56
Compound (SMILES): COC(=O)CSc1ccnc2cc(Cl)ccc12
InChIKey: KXWTYTYYOMNTAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.74, ALogP 3.15, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: AUKGEVZMXPNOHI-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 308.18, ALogP 4.42, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: WELOGPWHNSAOHP-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.35, ALogP 1.39, HBA 8, HBD 1, PSA 124.32, QED 0.63
Compound (SMILES): COc1ccc(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIKey: OSZAJYODVQGSCR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.48, ALogP 3.04, HBA 6, HBD 1, PSA 101.78, QED 0.53
Compound (SMILES): NNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1
InChIKey: BFKKEPHKHJCDST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.16, ALogP 1.7, HBA 6, HBD 2, PSA 81.13, QED 0.51
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NC2CCCCC2)n1CCc1ccccc1
InChIKey: IKSFBJNKHSJYMI-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 437.61, ALogP 3.99, HBA 6, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): O=C(NN1C(=O)c2cc(Br)ccc2NC1c1ccccc1Cl)c1ccncc1
InChIKey: JYBLWNCFHGQZGF-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 457.72, ALogP 4.41, HBA 4, HBD 2, PSA 74.33, QED 0.61
Compound (SMILES): COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: XCYLWUWLERJBHD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.44, ALogP 3.04, HBA 5, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIKey: RKHBBSUBYAXBDP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.4, ALogP 2.06, HBA 7, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(C)c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c2c1
InChIKey: KAEFULNBVYFMFA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.43, ALogP 2.72, HBA 5, HBD 1, PSA 78.78, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: DBOKVHABMQDXCR-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 390.42, ALogP 1.94, HBA 7, HBD 1, PSA 107.61, QED 0.69
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)CCC(=O)NC(C)c3ccccc3)cc2NC1=O
InChIKey: AASSPFCWOWPBNL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.54, ALogP 3.16, HBA 5, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: NQJZLOZCLIFKTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HQQPWBLJSLTCET-OQKWZONESA-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 546.59, ALogP 4.45, HBA 9, HBD 1, PSA 123.42, QED 0.25
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1cccc3ccccc13)oc1ccccc12
InChIKey: HNEJUHOFYMZIQN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.49, ALogP 6.78, HBA 3, HBD 2, PSA 46.76, QED 0.2
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2CO)CC1
InChIKey: XNWWKAJPIRNYFQ-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 485.54, ALogP 2.8, HBA 7, HBD 3, PSA 126.43, QED 0.52
Compound (SMILES): Cc1nc(S)n(-c2ccccc2)n1
InChIKey: XQWCFPGCYIZPGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 191.26, ALogP 1.86, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: UFCZBKFZBSIQED-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11130 nM (pChEMBL 4.953999996185303)
Descriptors: MW 326.35, ALogP 2.76, HBA 4, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIKey: ZHEHHFBUMBLNPM-WUXMJOGZSA-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 468.54, ALogP 3.56, HBA 7, HBD 2, PSA 119.51, QED 0.49
Compound (SMILES): CCCc1ccc(C(C)Nc2ncccc2C#N)cc1
InChIKey: WGYYFSNWBGOEAH-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 265.36, ALogP 4.08, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): Nc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIKey: UBMAWPQLLCCKAM-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.41, ALogP 4.26, HBA 6, HBD 2, PSA 123.53, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIKey: IIQCWSXXCCKPIM-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 416.5, ALogP 1.76, HBA 5, HBD 2, PSA 108.47, QED 0.75
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: WYKJFCMEPXHSQV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.83, ALogP 3.29, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCn2c(=S)oc3ccccc32)c1
InChIKey: UXKAKFIQXGWKHU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.4, ALogP 4.2, HBA 5, HBD 1, PSA 64.24, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(C)=O)ccc1OCCO2
InChIKey: NKJAIYNYGWCZQV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.46, ALogP 2.85, HBA 7, HBD 2, PSA 104.35, QED 0.75
Compound (SMILES): CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: UVMBIUGTNDGJPV-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 265.31, ALogP 3.39, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1cccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)c1
InChIKey: LZDOXAAFZQJGPI-UIOOFZCWSA-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 474.65, ALogP 3.91, HBA 5, HBD 2, PSA 68.17, QED 0.51
Compound (SMILES): CCCCC(CC)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: LDANTJAENASOOT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.41, ALogP 2.84, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cc(SC)ccc2Cl)cc1OC
InChIKey: KZVZTTGFJSSNIC-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 351.86, ALogP 4.01, HBA 4, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CC(C)OC(=O)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: ZUVPWBIBQSIIAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.71, ALogP 2.88, HBA 5, HBD 0, PSA 65.22, QED 0.81
Compound (SMILES): O=C(NCCNC(=O)c1ccc(Br)o1)c1ccc(Br)o1
InChIKey: FLYILVFZVOXZDO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.03, ALogP 2.56, HBA 4, HBD 2, PSA 84.48, QED 0.75
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccc(Cl)cc1
InChIKey: QPXJBBNYPRGNOB-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 368.82, ALogP 3.98, HBA 6, HBD 1, PSA 77, QED 0.66
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]123
InChIKey: RYQIVWHYPCDZML-NYDSKATKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.98, ALogP 4.53, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cccc(NC2SC(=O)NC2=O)c1
InChIKey: PUQNPNSSJGZZIS-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.27, ALogP 1.72, HBA 4, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1
InChIKey: IJFOWPLTGQWATI-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 285.3, ALogP 2.81, HBA 3, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIKey: FYWVELDNMINEQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.44, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: JWBZDJHUHBRAOA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.32, ALogP 3.46, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: BUMOHRRBGZQJGJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.35, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1nc(Nc2nc3ccccc3o2)nc2c1CCC2
InChIKey: CUIMFHYVLPETHK-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 266.3, ALogP 3.16, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1
InChIKey: SZZVWACUPHPHBD-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 262.7, ALogP 3.86, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): COc1cccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIKey: PELOEQDOYIGWOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.75, ALogP 3.75, HBA 5, HBD 1, PSA 73.63, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)C(C)OC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: ACVXRZGBYCHEAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.88, ALogP 3.43, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): COc1ccc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc1
InChIKey: PFQXOMOYWYNFRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.54, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: ZVCDBHMUIAEATN-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 392.5, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCCCc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: KHVBLAZBHLHPDV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.38, ALogP 3.75, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1cccn1C
InChIKey: YXBWIGKJSWRGRW-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 293.82, ALogP 3.69, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1
InChIKey: VROZZQPUKPEVGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.34, ALogP 3.61, HBA 5, HBD 0, PSA 74.37, QED 0.46
Compound (SMILES): CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1
InChIKey: AGXYSEDAORTYFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.44, ALogP 2.89, HBA 6, HBD 0, PSA 63.39, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc3ncccn3c2Cl)cc1
InChIKey: LUDWEWDXBCVPAT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: ZUILNSXTIWTQSH-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 373.41, ALogP 1.22, HBA 6, HBD 0, PSA 81.08, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: YKNRTTIADBCIMJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.33, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3N)cc2)nc(C)n1
InChIKey: AGOWLGSZGSFDAL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.57, ALogP 2.19, HBA 11, HBD 3, PSA 170.92, QED 0.24
Compound (SMILES): Cl.O=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1
InChIKey: ZGMSKGPRVAUZCQ-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 345.42, ALogP 1.89, HBA 5, HBD 1, PSA 68.51, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)c2ccccc21
InChIKey: GCAICKMEZCUWNK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.31, ALogP 3.6, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccc(OC)cc2c1C
InChIKey: YCNOQQLJJARXLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.36, ALogP 2.14, HBA 6, HBD 2, PSA 106.87, QED 0.8
Compound (SMILES): COc1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1
InChIKey: IVCIQZKVLKGZAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 17640 nM (pChEMBL 4.75)
Descriptors: MW 282.37, ALogP 3.41, HBA 4, HBD 1, PSA 45.91, QED 0.86
Compound (SMILES): Cc1cc(C)nc(NC(=O)CCC2CCCC2)c1
InChIKey: PMDQHGLZXZWLKR-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 246.35, ALogP 3.61, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1
InChIKey: SRPNJTKMVYUSGC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.38, ALogP 3.59, HBA 5, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): CCOc1cc(Br)c(C=O)cc1OCC
InChIKey: VUYKUJPMDHPGFA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.13, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)o2)C(C)(C)C)o1.Cl
InChIKey: CCTCIDXKWCRNFG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.38, ALogP 3.25, HBA 7, HBD 0, PSA 82.12, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(/C=C(\O)c1ccc(C)cc1)=NCC2
InChIKey: HSDVEBUVIFXWGL-PDGQHHTCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.39, ALogP 3.96, HBA 4, HBD 1, PSA 51.05, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1
InChIKey: YOABTTWLSJWLMM-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 282.41, ALogP 1.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AQVPICIQVRNFNH-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 454.93, ALogP 4.09, HBA 6, HBD 0, PSA 106.82, QED 0.34
Compound (SMILES): Cc1ccc(N2C(S)=NC(=Nc3ccccc3C)C23CCOC(C)(C)C3)cc1
InChIKey: MYMSTEVQCASSCP-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 393.56, ALogP 5.47, HBA 3, HBD 1, PSA 37.19, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3[nH]nc4ccccc34)n2-c2ccccc2)c(C)c1
InChIKey: OSRJPKASWJQUFO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.56, ALogP 5.16, HBA 6, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1ccccc1CSc1nn2c(=O)c(C)nnc2s1
InChIKey: YMVFWJJAQMNNLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.4, ALogP 2.46, HBA 7, HBD 0, PSA 60.15, QED 0.7
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC
InChIKey: OHCJDSHHOCUMRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.5, ALogP 5.15, HBA 7, HBD 1, PSA 102.35, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-n2cnnn2)ccc1C
InChIKey: IIMBATGGJJDMIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 217.23, ALogP 0.93, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Cl)cc3)nn2c1=O
InChIKey: BJHLEFAVVHWIGG-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 394.91, ALogP 3.47, HBA 8, HBD 0, PSA 77.22, QED 0.5
Compound (SMILES): CCOc1cc(-c2noc(CCC(=O)NCCc3ccccc3)n2)ccc1OC
InChIKey: VGXKNDVFHJGZGL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.46, ALogP 3.44, HBA 6, HBD 1, PSA 86.48, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: AOLKNRLBWWDPIN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.5, ALogP 3.62, HBA 7, HBD 3, PSA 117.2, QED 0.4
Compound (SMILES): COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIKey: SDUSNKBMBHNASP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.88, ALogP 2.87, HBA 6, HBD 0, PSA 82.14, QED 0.64
Compound (SMILES): COc1ncnc2c1N[C@@](C)(O)c1c(F)c(F)c(F)c(F)c1S2
InChIKey: NKBPZOVFYVIGPW-ZDUSSCGKSA-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 347.29, ALogP 2.78, HBA 6, HBD 2, PSA 67.27, QED 0.36
Compound (SMILES): CCN1CCc2c(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)cccc2C1=O
InChIKey: OJMDXJHKZQFJOE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.56, ALogP 4.66, HBA 5, HBD 0, PSA 62.21, QED 0.52
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)cc1
InChIKey: HORCAKANNZZQTA-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 305.31, ALogP 1.63, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIKey: KGKMQGGZYZGXQX-HEHNFIMWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.62, ALogP 3.94, HBA 5, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1C
InChIKey: OTELWFJDRQGIKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.55, ALogP 5.06, HBA 7, HBD 1, PSA 84.94, QED 0.2
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c(OC)c1
InChIKey: HSYLKWOGXFYBKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.53, ALogP 3.01, HBA 8, HBD 1, PSA 97.77, QED 0.55
Compound (SMILES): CN1C(=O)C(=CNCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)N(C)C1=O
InChIKey: CRBCNUBCPJRBQF-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 399.45, ALogP -0.03, HBA 6, HBD 1, PSA 93.27, QED 0.42
Compound (SMILES): NNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: MICFWZBSNZVLMZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.07, ALogP 0.92, HBA 3, HBD 3, PSA 84.22, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)O)c(C)nc32)cc1C
InChIKey: UHNLJHNVMDOXDF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.42, ALogP 3.98, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: JXNUDADHABZFCC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.54, ALogP 4.5, HBA 6, HBD 1, PSA 78.67, QED 0.49
Compound (SMILES): CC(NNc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: QCZSQYDIDRYFHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.31, ALogP 0.93, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=C(NCC1CC1)c1ccc(Nc2nc3cc(Br)ccc3[nH]2)cc1
InChIKey: DAKQEOWIWKAJMO-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 385.27, ALogP 4.21, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1
InChIKey: HQFKMAGLRUCAMY-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 333.38, ALogP 3.61, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3n2)cc1
InChIKey: VFBSCUPDQHAZDC-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 474.47, ALogP 4.84, HBA 7, HBD 1, PSA 86.34, QED 0.36
Compound (SMILES): Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: HSEDDANFWUMVCY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7073 nM (pChEMBL 5.150000095367432)
Descriptors: MW 178.15, ALogP 1.05, HBA 4, HBD 2, PSA 97.84, QED 0.5
Compound (SMILES): CCCC(=O)NCCCc1nc2ccccc2n1C(C)C
InChIKey: SPVOFEQJRQFIEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 3.47, HBA 3, HBD 1, PSA 46.92, QED 0.79