lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: ZTTCHEDIWAHIPJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP 4.42, HBA 5, HBD 2, PSA 104.39, QED 0.4
Compound (SMILES): CC(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIKey: NVBDKQYEFSYSLX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.35, ALogP 2.93, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1OC
InChIKey: KDEYRTCQFYWDSX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.48, ALogP 4.07, HBA 6, HBD 1, PSA 90.91, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: FFEWMLNNMLQTMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)[C@@]4(CC[C@](C)(C5CC[C@@](O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+]
InChIKey: YPZYGIQXBGHDBH-OYYAPWACSA-M
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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 751.01, ALogP 6.19, HBA 10, HBD 4, PSA 161.21, QED 0.17
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1OC
InChIKey: PZXKOBAPRGCBEJ-AQTBWJFISA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 55742 nM (pChEMBL 4.25)
Descriptors: MW 434.58, ALogP 3.74, HBA 6, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)nc1O
InChIKey: YJUPSMFXTUSEKP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.39, ALogP 1.68, HBA 7, HBD 2, PSA 91.24, QED 0.81
Compound (SMILES): Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(N)=O)n2n1
InChIKey: NSQJASUZGGWMDS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.47, ALogP 1.98, HBA 7, HBD 2, PSA 114.85, QED 0.39
Compound (SMILES): COc1ccc(CCN2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1OC
InChIKey: ITYBBGVECHLGBK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 1.59, HBA 7, HBD 0, PSA 75.21, QED 0.63
Compound (SMILES): COc1cc(Nc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: SLGDSQYSJGJHQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.32, ALogP 1.3, HBA 9, HBD 2, PSA 180.59, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccco2)cc1
InChIKey: JJGIQSHCBFZBKQ-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 477.54, ALogP 4.12, HBA 8, HBD 1, PSA 103.43, QED 0.23
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: FEQFHDQLUFDKKT-FYYLOGMGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 4.32, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): C=CCNC(S)=Nc1cc(Cl)ccc1OC
InChIKey: FAKYRBRJVJXREE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.76, ALogP 3.04, HBA 2, HBD 2, PSA 33.62, QED 0.38
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)OCCO2
InChIKey: ZETHTGJGKKWXQZ-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 257.29, ALogP 2.78, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)NN=Cc1ccc(Br)o1
InChIKey: HAOUKDMLBOVJPD-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10168 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.2, ALogP 2.31, HBA 4, HBD 2, PSA 83.7, QED 0.61
Compound (SMILES): O=S(=O)(CCc1ccccc1)N1CCOCC1
InChIKey: SICHTYOVMMDNGF-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 255.34, ALogP 0.89, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)cc1
InChIKey: LNEGTBJSACCIII-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 475.55, ALogP 3.32, HBA 7, HBD 2, PSA 109.32, QED 0.36
Compound (SMILES): CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C
InChIKey: ZNYADYKDZDUCRB-RXZCCACCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 621.75, ALogP 1.93, HBA 9, HBD 3, PSA 166.2, QED 0.34
Compound (SMILES): CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1
InChIKey: WROAFLSTZVACCL-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 372.47, ALogP 5.31, HBA 5, HBD 1, PSA 51.97, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1
InChIKey: ACDMONYKERYXRY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 327.41, ALogP 0.26, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21
InChIKey: BDFDSTNVUXGFHJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.39, ALogP 3.69, HBA 5, HBD 1, PSA 48.31, QED 0.75
Compound (SMILES): CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QHWYBBLGSCRRNR-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 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.6, ALogP 3.27, HBA 5, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): Cc1cc(O)n2nc(N)c(N=Nc3ccccc3)c2n1
InChIKey: WDTXYNDTDNJONO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.28, ALogP 2.74, HBA 7, HBD 2, PSA 101.16, QED 0.7
Compound (SMILES): Oc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: CYYDOMYWIALWEL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.39, ALogP 4.61, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): C=CCC(NC(C)c1ccccc1)c1ccco1
InChIKey: NLXVBBUYEXXZMJ-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 241.33, ALogP 4.25, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c(OC)c1
InChIKey: WDPKGADBRBIENA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.52, ALogP 2.81, HBA 7, HBD 2, PSA 123, QED 0.56
Compound (SMILES): CC(C)N(C(=O)c1ccccc1-c1ccccc1)C(C)C
InChIKey: GTQSSWYUINHKOC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.4, ALogP 4.61, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)O)o2)n1
InChIKey: HWENPASLBBETFY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.31, ALogP 2.68, HBA 5, HBD 1, PSA 76.22, QED 0.68
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccccc3)[nH]2)cc2c1OCO2
InChIKey: HWMZWZRCBMMZLN-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 388.4, ALogP 5.29, HBA 4, HBD 1, PSA 56.37, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)O)c4ccccc34)C2=O)cc1
InChIKey: GPLGIAWFASZQDT-LICLKQGHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 403.39, ALogP 2.7, HBA 5, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(Br)cc1
InChIKey: VUWRBQSDTMMFME-SFHVURJKSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.29, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): O=C(Oc1ccc2c(c1)CN(Cc1ccccc1)CO2)c1ccccc1
InChIKey: KFRJDNFDPOCDFU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.4, ALogP 4.26, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)on2)cc1
InChIKey: PUSQABHGLQMVTM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 255.7, ALogP 4.66, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): COc1cc(O)c(C(CCN2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: OLFSXDXTVMVCID-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.57, ALogP 4.73, HBA 5, HBD 1, PSA 45.17, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Br
InChIKey: ZDLQGDCKQZDLLT-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.32, ALogP 5.87, HBA 4, HBD 1, PSA 68.54, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)c3ccc(F)c(C)c3)nc2n1
InChIKey: LQWREFNWGAILDN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP 3.77, HBA 6, HBD 1, PSA 75.97, QED 0.44
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccccc1OCC
InChIKey: GNWFMCYFGHWISM-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 437.45, ALogP 2.83, HBA 8, HBD 1, PSA 108.75, QED 0.51
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: JZAUDPRTPXJYRR-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 432.5, ALogP 2.86, HBA 7, HBD 1, PSA 92.26, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)c2ccc3ncsc3c2)s1
InChIKey: WSNKWMHNPFNALL-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 290.37, ALogP 2.96, HBA 6, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CCCN1C[C@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: YEHCICAEULNIGD-SKDZVZGDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): Cc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: QELWKQFMKISWQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.55, ALogP 3.32, HBA 8, HBD 1, PSA 68.1, QED 0.71
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1c1ccco1
InChIKey: WXLWJWKUOICBOB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.9, ALogP 4.83, HBA 6, HBD 1, PSA 83.1, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCl)cc1
InChIKey: VMMDOCYDNRLESP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.65, ALogP 2.07, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): N#CC(c1ccc(Cl)nn1)c1ccccc1Cl
InChIKey: CMLBJQCMHSAAJP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.12, ALogP 3.44, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2Cl)n2ncnc2n1
InChIKey: GINXDDVPBNPBRZ-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 294.15, ALogP 3.48, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1ccc(CCC(=O)NCCNC(=O)CCc2ccc(OC)cc2)cc1
InChIKey: WLJDMSNLNPXAKX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.48, ALogP 2.5, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): Nc1nc(S)n(-c2ccccc2)n1
InChIKey: LGTVZBMFUQZSDK-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 192.25, ALogP 1.14, HBA 5, HBD 2, PSA 56.73, QED 0.67
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: RNEYIIQDKLIATI-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 400.5, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N(C)C)c2c1
InChIKey: JFOMBJHMDGDWLA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: BWALXUPAFQBRSD-ZHZULCJRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 2.36, HBA 5, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): Cn1cnc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c1=O
InChIKey: IGHMJEOIXSUUBF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.48, ALogP 2.23, HBA 8, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)Cc1ccc(F)cc1
InChIKey: YWVSBNBMQHNLTL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.45, ALogP 2.99, HBA 5, HBD 0, PSA 48, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)cc1OC
InChIKey: RSXIBWUIMVLNRR-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 402.41, ALogP 4.07, HBA 7, HBD 1, PSA 99.37, QED 0.52
Compound (SMILES): O=[N+]([O-])C(Br)(CO)CO
InChIKey: LVDKZNITIUWNER-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 199.99, ALogP -0.66, HBA 4, HBD 2, PSA 83.6, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C
InChIKey: PUJAXWMBHYNQNJ-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 324.42, ALogP 4.44, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: KRBVOKHWNAEOPU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.52, ALogP 2.38, HBA 4, HBD 2, PSA 95.16, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C(c3cc4ccc(C)cc4nc3O)c3nnnn3C3CCCC3)CC2)cc1
InChIKey: ZOZWVFYCZJHYHW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 499.62, ALogP 4.27, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2
InChIKey: QMWUFKNDGQSAKW-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 364.49, ALogP 2.97, HBA 5, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n1
InChIKey: PHWLTLAJOSLCLJ-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 368.44, ALogP 2.35, HBA 6, HBD 1, PSA 76.58, QED 0.89
Compound (SMILES): Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)n1
InChIKey: OXPAWZANSMVCPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 1.21, HBA 6, HBD 0, PSA 81.5, QED 0.83
Compound (SMILES): O=C(NCc1csc(-c2cccs2)n1)Nc1cccc(Cl)c1
InChIKey: ZGNCERZWDFVUNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.87, ALogP 4.85, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC1=NN(C(=O)Cn2nc([N+](=O)[O-])cc2C)C(O)(C(F)(F)F)C1
InChIKey: LFALIQDFOXKNGG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.24, ALogP 0.96, HBA 7, HBD 1, PSA 113.86, QED 0.65
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(Oc2ccccc2)c1
InChIKey: DQLIXJDWGYFKFI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.42, ALogP 3.7, HBA 6, HBD 2, PSA 108.85, QED 0.88
Compound (SMILES): CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C1CCS(=O)(=O)C1
InChIKey: GQEGCIXQKNNXHK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 464.59, ALogP 0.34, HBA 8, HBD 0, PSA 118.13, QED 0.56
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C
InChIKey: UBRDMPNJHKWIKF-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 2.63, HBA 5, HBD 1, PSA 79.62, QED 0.85
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: NJSXJHCCGOXWPG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.38, ALogP 1.97, HBA 6, HBD 0, PSA 81.75, QED 0.72
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(SC)c2)c(C)n(C)c1C
InChIKey: AIUIFUYFLZJQLR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.56, ALogP 2.46, HBA 7, HBD 2, PSA 106.5, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1
InChIKey: JGUHSFJDWGIJMU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 398.43, ALogP 2.89, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccncc4)CC3)C2)c1
InChIKey: UBXYYXHZJFEYQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 3.5, HBA 4, HBD 1, PSA 89.33, QED 0.83
Compound (SMILES): N#Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.c1ccncc1
InChIKey: VJBZQNKPRPWGLB-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.39
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)s1
InChIKey: XFSJKOOMOQHEDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.45, ALogP 3.15, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIKey: ROHAWEUQJVQPQX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c(C)c1C
InChIKey: AKBWJFNUZXOTTR-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 415.58, ALogP 3.09, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)cc1
InChIKey: NWAYTNUYCCYKRC-YBEGLDIGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 2.49, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): CCNc1nnc(-c2ccccc2OC)s1
InChIKey: LAMKGDFQYHDYGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.31, ALogP 2.65, HBA 5, HBD 1, PSA 47.04, QED 0.88
Compound (SMILES): CCOC(=O)C(CCc1nnc(N)s1)C(=O)OCC
InChIKey: ZXYRXJZZZDFXMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.34, ALogP 0.8, HBA 8, HBD 1, PSA 104.4, QED 0.58
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccc(Br)c1
InChIKey: DUGNFQIWFBNZIK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.7, ALogP 5.61, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCSCc2ccccc2F)CC1
InChIKey: CKBRAWQOILBSFL-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 388.51, ALogP 3.81, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1
InChIKey: MSPKJIJLGHFXSR-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 344.39, ALogP 2.64, HBA 4, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): COc1ccc(OCC(O)CNC(=O)Nc2cccc3ccccc23)cc1
InChIKey: HZLDRKHDYVNIDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 3.41, HBA 4, HBD 3, PSA 79.82, QED 0.6
Compound (SMILES): O=C(Oc1ccccc1)n1c(=S)oc2ccccc21
InChIKey: RPRRUBBAUIEOQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.3, ALogP 4.01, HBA 5, HBD 0, PSA 44.37, QED 0.63
Compound (SMILES): Oc1cc(O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2n1
InChIKey: FNBUNMGBYSZVCD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 362.33, ALogP 4.94, HBA 5, HBD 2, PSA 66.24, QED 0.5
Compound (SMILES): O=C(Cn1ncn2c(cc3sccc32)c1=O)NC1CCCC1
InChIKey: JVFSUFJMGNDSGD-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 316.39, ALogP 1.77, HBA 6, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1coc(=O)c2ccccc12
InChIKey: CLRLASBNFVDHOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP 3.38, HBA 3, HBD 0, PSA 50.52, QED 0.73
Compound (SMILES): CC(=O)c1cc2cc(O)ccc2o1
InChIKey: WHQUGQCBWHAVCO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 176.17, ALogP 2.34, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCN(CC)CCCNc1nnc(C)c(O)n1
InChIKey: JGKAUGPLUFANPI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.32, ALogP 1.03, HBA 6, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIKey: ZJAXUMRQVYAVTM-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 422.93, ALogP 2.83, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(N=C(N)Nc3cccc4ccccc34)n2)cc1
InChIKey: DQXPEMXPAQDDEG-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 415.52, ALogP 4.99, HBA 5, HBD 3, PSA 96.42, QED 0.24
Compound (SMILES): Cc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1
InChIKey: DTHMXCBBWBFDIB-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 315.36, ALogP 1.59, HBA 7, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): Cn1cccc1C(=O)Nc1nccs1
InChIKey: SIIKLFGSKIKXSB-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 207.26, ALogP 1.73, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): C=CCN(CC=C)CCOc1ccccc1F.O=C(O)C(=O)O
InChIKey: YISAYWMTRRYHJP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCCSCCCNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21
InChIKey: GIBZTVGEEXRFFB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 443.64, ALogP 5.01, HBA 5, HBD 1, PSA 62.3, QED 0.49