lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(CN2CCCCCC2)ccc1OC
InChIKey: YCJIOTWOCOEECC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.38, ALogP 3.47, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1sc2ncnc(NCC(C)(C)N3CCOCC3)c2c1C
InChIKey: KQXYFFACRYKBSU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.46, ALogP 2.83, HBA 6, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: BGLMKQDFXAHMCZ-QNGOZBTKSA-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 513.51, ALogP 2.85, HBA 8, HBD 2, PSA 123.27, QED 0.22
Compound (SMILES): CCc1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: GMQGMKFIXCNYMT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.41, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): N#CCSc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: KOORCXYFQKCDQF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 266.33, ALogP 3.24, HBA 4, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(c2ccccc2OC)CC1
InChIKey: VOFIXJGVBQCMRY-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 372.47, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN(C(=O)Nc2ccc(F)cc2)C1
InChIKey: DWNLXKKFSQHMMI-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 369.44, ALogP 3.43, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCN1C(=O)/C(=C\C(=O)c2cccs2)c2cc(Br)ccc21
InChIKey: OWHUNOHTISIBKW-XFXZXTDPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.25, ALogP 4.14, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C(NCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIKey: CUGDZYRUVOOOJS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.28, ALogP 0.55, HBA 9, HBD 1, PSA 141.87, QED 0.51
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1C(C)C1CC2CCC1C2
InChIKey: FUQMSFDUKMSWOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.62, ALogP 4.32, HBA 7, HBD 2, PSA 98.14, QED 0.51
Compound (SMILES): CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIKey: ZWNKVCOXSKCCIQ-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 422.28, ALogP 1.04, HBA 8, HBD 2, PSA 94.08, QED 0.64
Compound (SMILES): N=C1/C(=C/c2cccn2Cc2ccc(Cl)cc2)C(=O)N=C2SC=CN12
InChIKey: XPXNVHGMNNWMTM-YERBQUFUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.85, ALogP 3.97, HBA 4, HBD 1, PSA 61.45, QED 0.83
Compound (SMILES): COc1cccc(NC(=N)Nc2nc(O)cc(CSc3ccccn3)n2)c1
InChIKey: SNHFBKIAFQMJCQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.45, ALogP 3.34, HBA 7, HBD 4, PSA 116.04, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIKey: ZTMCBMMUOQZHKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.3, ALogP 2.86, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)C1CC1
InChIKey: DLVJHAKSMWJQLV-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 217.31, ALogP 2.53, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(CN2C(=O)C(C)Oc3ccccc32)cc1
InChIKey: GBDVFBMKYKZKQG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)no1
InChIKey: UKLATCLVBIQKON-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 437.49, ALogP 2.12, HBA 9, HBD 2, PSA 127.31, QED 0.4
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCC1
InChIKey: KLMUEGVUJRXYMU-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 409.49, ALogP 3.08, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CCCn1c(N)c(-c2nc(-c3ccco3)c(C(=O)c3ccccc3)s2)c(=O)n(C)c1=O
InChIKey: GIYGEKYLCLUCJP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.49, ALogP 3.15, HBA 9, HBD 1, PSA 113.12, QED 0.46
Compound (SMILES): NC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: NXXACMFQSYNCCP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.72, ALogP 3.51, HBA 3, HBD 1, PSA 55.98, QED 0.94
Compound (SMILES): CCOCCCn1c(C)nc2c[n+](CC(=O)c3ccc4ccccc4c3)cc(Br)c21.[Br-]
InChIKey: FXQDGBGPPMOHIP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.39, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.21
Compound (SMILES): CCC(C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1
InChIKey: GOZNIEBJFLFQPB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.49, ALogP 3.58, HBA 8, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): Brc1ccc(CNCC2CCCO2)cc1
InChIKey: DFGSZHMWOVDCSH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 270.17, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): OC(CCNCCc1c[nH]c2ccccc12)C(F)(F)Cl
InChIKey: RJNMQSSCHXQTDF-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 302.75, ALogP 2.88, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIKey: JCXYBUBPGMLDLQ-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.91, ALogP 3, HBA 8, HBD 1, PSA 116.59, QED 0.43
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1
InChIKey: GTIADOLMKWPGTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.45, ALogP 5.17, HBA 6, HBD 1, PSA 109.17, QED 0.47
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: UPPPLUABFZWGHX-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 318.44, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)Nc1cnccn1
InChIKey: KSJPMWGSTRFALP-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 244.25, ALogP 2.13, HBA 4, HBD 2, PSA 76.14, QED 0.87
Compound (SMILES): CN(Cc1ccc(O)cc1)C1CCCCC1
InChIKey: FLVJRVBDDZXZAC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.33, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC
InChIKey: CQNZLDIUPDYGMS-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 387.91, ALogP 3.43, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: KDCFRQHYLUVKAN-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 350.38, ALogP 3.37, HBA 7, HBD 1, PSA 96.17, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2N)cc1
InChIKey: ARZJEBXFTPBYCK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.29, ALogP 1.79, HBA 5, HBD 1, PSA 70.14, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3c(C)nc4c(-c5ccccc5)c(C)nn4c3C)cc2)CC1
InChIKey: QUFJOKCUAXSECC-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 496.66, ALogP 5.03, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Nc1c(C(=O)N2CCCCC2)sc2nc3c(cc12)CCCC3
InChIKey: YSWHOMJJWHENSF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.44, ALogP 3.38, HBA 4, HBD 1, PSA 59.22, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1
InChIKey: PSQIJUAJXFPDTB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6275 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.44, ALogP 3.75, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COc1cccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)c1
InChIKey: KALZVGUSNYIQRM-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 364.32, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccccc1
InChIKey: UXZFTMQZNBKTJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.38, ALogP 3.25, HBA 6, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): Cc1ccc([S+]([O-])CCC[S+]([O-])c2ccc(C)cc2)cc1
InChIKey: WMAYQNLTRBBCGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.48, ALogP 3.61, HBA 2, HBD 0, PSA 46.12, QED 0.76
Compound (SMILES): O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1
InChIKey: BKCLCCAXJXPQSI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.42, ALogP 4.21, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): CCN1C(=O)c2[nH]nc(C(=O)OC)c2C1=O
InChIKey: GJOOSGQNSPTMAX-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 223.19, ALogP -0.19, HBA 5, HBD 1, PSA 92.36, QED 0.55
Compound (SMILES): O=C(c1nnc(O)c2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: XTTZGYCHCDVNKU-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 315.33, ALogP 1.31, HBA 6, HBD 1, PSA 84.78, QED 0.85
Compound (SMILES): CCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIKey: WYVDYLWWNRWMQH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.32, ALogP 1.84, HBA 5, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c3ccccc3c2=O)c(OC)c1
InChIKey: QYIJDUKPUSLLRX-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 502.53, ALogP 2.46, HBA 8, HBD 2, PSA 120.78, QED 0.36
Compound (SMILES): CCn1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1
InChIKey: IMSWASQBNKEFSE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.86, ALogP 2.07, HBA 5, HBD 0, PSA 58.44, QED 0.84
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C
InChIKey: RVHMFZUJKADQNB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.43, ALogP 2.34, HBA 6, HBD 2, PSA 117.8, QED 0.74
Compound (SMILES): COc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: AKOAINPXWLWHID-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: RDAVZBBEHBWAJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.44, ALogP 2.64, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)NCCC1=CCCCC1
InChIKey: BPCFYXFFWLSGGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.26, ALogP 3.61, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1ccccc1-n1nnnc1SC1CCOC1=O
InChIKey: FOIIDIFBJQYKPQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 276.32, ALogP 1.38, HBA 7, HBD 0, PSA 69.9, QED 0.79
Compound (SMILES): COc1ccccc1-n1cnnc1SC1CCOC1=O
InChIKey: GCRYGHRVMRCVOH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.33, ALogP 1.68, HBA 7, HBD 0, PSA 66.24, QED 0.8
Compound (SMILES): COc1ccc(-[n+]2cc(-c3ccc(C)cc3)n3c2SCC3)cc1.[Br-]
InChIKey: BJPPXTRJGIBHMY-UHFFFAOYSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85397 nM (pChEMBL 4.068999767303467)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 18.04, QED 0.68
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2F)on1)N1C[C@H]2C[C@H]3C[C@@H](C2)C[C@H]1C3
InChIKey: NFXVLWUUGQPLGU-NAMSHAPFSA-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 388.41, ALogP 4.18, HBA 4, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCC1CCCO1
InChIKey: QVIKJHVQZZNLHM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.39, ALogP 3.88, HBA 5, HBD 1, PSA 71.08, QED 0.77
Compound (SMILES): Cc1cc(O)nc2nnnn12
InChIKey: BMRMJTAZIFBZKA-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 151.13, ALogP -0.47, HBA 6, HBD 1, PSA 76.2, QED 0.55
Compound (SMILES): Oc1ccccc1C1CCCCC1c1ccccc1
InChIKey: DYPPCHVAOLJBKX-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 252.36, ALogP 4.83, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4ccccc4nc2-3)CC1
InChIKey: WUNKKXHHHFXHAS-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 412.42, ALogP 4.57, HBA 4, HBD 2, PSA 65.04, QED 0.51
Compound (SMILES): Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(c(=O)oc2c1)CCC3
InChIKey: ZZAPCAWZMLGOPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.5, ALogP 3.41, HBA 7, HBD 1, PSA 95.47, QED 0.46
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1
InChIKey: YGCFIMFLFHKITD-UNOMPAQXSA-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 394.52, ALogP 5.09, HBA 5, HBD 0, PSA 38.38, QED 0.46
Compound (SMILES): CCOc1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: JRALGXVGWNCFFV-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 270.33, ALogP 3.41, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC
InChIKey: CQOVPDOZPIPSDJ-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 461.58, ALogP 2.77, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1cccnc1
InChIKey: OWDRVEGECNUHJH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JOHBRKNKBISPMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.44, ALogP 4.35, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: ALLKBIANVUTXDD-JWNZYNCUSA-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 511.59, ALogP 7.18, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIKey: FVXHWXOFTWVFCO-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.71, ALogP 3.01, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)Nc3ccc(F)cc3F)c(=O)c21
InChIKey: FVSHKNXNSPYVRA-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 368.34, ALogP 2.81, HBA 5, HBD 1, PSA 68.92, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1
InChIKey: KSJWGOZBIODEIB-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 324.34, ALogP 3.61, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1
InChIKey: KGSRYONJPVVFMH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.43, ALogP 3.88, HBA 6, HBD 1, PSA 88.96, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: HEYGOVSACZDWIH-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 457.51, ALogP 3.21, HBA 7, HBD 1, PSA 110.97, QED 0.61
Compound (SMILES): CCCN1CCC(NC(=O)Nc2cccc3ccccc23)CC1
InChIKey: XDEOGBGTRRBYQC-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 311.43, ALogP 3.84, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)o1
InChIKey: IVJFQQMOLZNXDG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.24, ALogP 4.06, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)cc1
InChIKey: RNUNPHQOJWCDSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.43, ALogP 3.64, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): FC(F)(F)c1nc(-c2ccccc2)ncc1-c1nnnn1-c1ccccc1
InChIKey: FHRBTWWEUOKYKE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.32, ALogP 3.81, HBA 6, HBD 0, PSA 69.38, QED 0.55
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: DFTXDUVOVZLMJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.8, ALogP 2.51, HBA 5, HBD 3, PSA 116.84, QED 0.55
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C1CCCCC1
InChIKey: WSPOMTBESNRLRH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.52, ALogP 2.17, HBA 6, HBD 0, PSA 92.83, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccccn1
InChIKey: ZQUUMEDILWUXRS-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 324.41, ALogP 3.48, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): CN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: VZKHSJRKJCERIQ-AATRIKPKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.33, ALogP 1.69, HBA 6, HBD 0, PSA 75.92, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)CCSc2ccccc2)c1
InChIKey: BIAYADBCSSMORZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.42, ALogP 3.9, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCc1ccc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2c1
InChIKey: CVLCCGDWTYZMMM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.45, ALogP 2.88, HBA 4, HBD 2, PSA 102.4, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MHCZIQNTXMSDIJ-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 419.46, ALogP 1.76, HBA 7, HBD 0, PSA 99.21, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1
InChIKey: QIROGZMOFVBIJK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 492.62, ALogP 2.98, HBA 7, HBD 1, PSA 108.91, QED 0.69
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1ccccn1
InChIKey: KMUFRORPXFHGMY-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 253.3, ALogP 2.56, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc(F)cc1
InChIKey: LUBQQOLNVIEZBA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.29, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccccc1
InChIKey: NJQPZSRRFOWHEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.31, ALogP 1.69, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): Cc1cc(C)n2nc(SCc3cc(=O)oc4cc(O)ccc34)nc2n1
InChIKey: QBZUUMYKMPGZHT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.39, ALogP 2.85, HBA 8, HBD 1, PSA 93.52, QED 0.45
Compound (SMILES): Cc1nc2sc(C(c3ccc(Br)cc3)N3CC(C)OC(C)C3)c(O)n2n1
InChIKey: KBVFGQXDEVQCEJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.36, ALogP 3.77, HBA 7, HBD 1, PSA 62.89, QED 0.68
Compound (SMILES): COc1ccccc1/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1C
InChIKey: GPYJYIQJVXMUPE-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.45, ALogP 3.87, HBA 4, HBD 0, PSA 48, QED 0.75
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c1
InChIKey: VRQZFSBSLMZXSO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.4, ALogP 2.82, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc3oc(C(C)C)nc3c2)cc1
InChIKey: NFGCDUKSNAKUPV-CYBMUJFWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.41, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): O=C(CC1SC(NCC2CCCO2)=NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: NHRBZFLRUFKWKJ-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 412.86, ALogP 2.34, HBA 7, HBD 2, PSA 122.93, QED 0.54
Compound (SMILES): Sc1nnc2c3c4c(sc3ncn12)CCCC4
InChIKey: LFPWPIGOSDJCPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.36, ALogP 2.51, HBA 6, HBD 1, PSA 43.08, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIKey: LRLUMBWCVHWZIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.29, ALogP 3.35, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Oc1ccc(Cl)cc1/C=C(\Cl)c1nc(O)c2ccc(Cl)cc2n1
InChIKey: FDEKBBCTVHRYLB-SDQBBNPISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.62, ALogP 5.08, HBA 4, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2c(C)cccc2C)o1
InChIKey: BVOMKQZSTLLWQQ-HNNXBMFYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.63, ALogP 4.74, HBA 8, HBD 2, PSA 106.35, QED 0.51
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C(=O)NCc4ccco4)nc32)c1
InChIKey: DNMBYEQXONUABP-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 378.39, ALogP 2.12, HBA 8, HBD 2, PSA 118.96, QED 0.55
Compound (SMILES): CC1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1
InChIKey: VVBZBGQMEHOBGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.41, ALogP 2.69, HBA 5, HBD 1, PSA 66.32, QED 0.7