lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1
InChIKey: SUEGOQSDCFDATC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.34, ALogP 1.93, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCN(CC)CCCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N
InChIKey: WJPGNBHBWFMCKW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.39, ALogP 3.27, HBA 7, HBD 1, PSA 108.23, QED 0.42
Compound (SMILES): CC12CCC(C(=O)Nc3cc(F)ccc3F)(CC1=O)C2(C)C
InChIKey: YKHCTGYPQZAKSW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.34, ALogP 3.69, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Cc1ccc(NC(=S)N2CCCC2)cc1C
InChIKey: JCFIHMKMYWINNC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.37, ALogP 3.1, HBA 1, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): COc1ccc(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: DMGVRXGFVGFXGC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 5.3, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): CCc1ccc(OCCOCCN2CCN(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: RMFGGQCJWGYPIR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 292.42, ALogP 1.89, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): COc1cc(CC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIKey: XRYHWBQNTJUJLS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.4, ALogP 2.05, HBA 6, HBD 2, PSA 99.88, QED 0.8
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCCc2ccccc21
InChIKey: XPHRMLJSTGXJCS-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.2, ALogP 4.04, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC1(c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)CC1
InChIKey: UVQZUXPEYVUBAO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.23, ALogP 2.5, HBA 4, HBD 1, PSA 67.49, QED 0.92
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1
InChIKey: CIRAHSPFEYHGJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.36, ALogP 4, HBA 6, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1
InChIKey: FEGNGDZLEHJWID-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.3, ALogP 2.3, HBA 5, HBD 1, PSA 107.19, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC)cc1
InChIKey: QSWJKDRATZGRGQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.44, ALogP 2.91, HBA 6, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: QXIXCQHJKMJGPF-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 376.29, ALogP 3.53, HBA 6, HBD 1, PSA 85.57, QED 0.59
Compound (SMILES): Cc1nc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1Br
InChIKey: ZBORWMGMPYPADV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.71, ALogP 3.7, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: BGDJYHLNMVFLNM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 473.55, ALogP 3.21, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): O=C1CCCC=C1[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XEYGDIOMDPUJAN-MHZLTWQESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.53, ALogP 5.43, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCC(=O)N1CCc2ccccc2C1
InChIKey: GCPUSCUQUWESST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.51, ALogP 3.12, HBA 3, HBD 1, PSA 35.91, QED 0.85
Compound (SMILES): CC(=O)/C=C/c1ccc2ccccc2n1
InChIKey: ZFAXBDTVRSPYNB-SOFGYWHQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 197.24, ALogP 2.84, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1
InChIKey: FYIWVIXNTUFURH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.38, ALogP 2.13, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): C=CCNC(S)=NNC(=O)C(CC(C)C)CC(C)O
InChIKey: SSTOEXOPPBZPDR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.43, ALogP 1.51, HBA 3, HBD 4, PSA 73.72, QED 0.18
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(C)c3)cc2c1
InChIKey: QXRIOBASZHWHAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIKey: MDDROGPESBONKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.52, ALogP 2.88, HBA 8, HBD 0, PSA 73.36, QED 0.62
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)NCc3ccccc3Cl)c(O)nc12
InChIKey: PYBDKCRMJPDWRX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.77, ALogP 2.29, HBA 5, HBD 2, PSA 83.7, QED 0.76
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KPFUWROQPLANME-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.54, ALogP 4.9, HBA 4, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)c(Cl)c1
InChIKey: XYRPAFLUBGPEPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.83, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): C=CCn1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O
InChIKey: HZSZICPNADYKCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.42, ALogP 3.21, HBA 6, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): NCC(=O)NC1(C(=O)O)CCCC1
InChIKey: ZEQYPOKZOLIGPL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 186.21, ALogP -0.54, HBA 3, HBD 3, PSA 92.42, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)o1)Nc1cccc(Cl)c1
InChIKey: NMBJWWPRPDAWQR-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 346.8, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccc(OC)c(OC)c3)c(O)c2c1
InChIKey: WAWXWUBTSKDQNA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.58, ALogP 2.96, HBA 7, HBD 2, PSA 118.06, QED 0.45
Compound (SMILES): Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RMDKKTCZKDYCPW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 330.45, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: RQTQHBGXMDRHIC-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 339.46, ALogP 1, HBA 4, HBD 0, PSA 53.09, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N2CCN=C2SC)cc1
InChIKey: YOQUEBHNLZNSID-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.32, ALogP 1.87, HBA 4, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl
InChIKey: NUFGUKUYOSAPGT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.71, ALogP 2.96, HBA 4, HBD 1, PSA 56.73, QED 0.68
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: HCFLUUDKPZEVDL-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 294.35, ALogP 0.77, HBA 5, HBD 1, PSA 60.03, QED 0.84
Compound (SMILES): Cc1occc1C(=O)OCC(=O)Nc1ccc(F)cc1
InChIKey: CYEIPRFBJNEQKQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.25, ALogP 2.52, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccncc4)sc3n2)cc1
InChIKey: BGCCAUJOMXNARX-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 364.43, ALogP 4.03, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)NCCC(=O)O)c(C(=O)OC)c1C
InChIKey: DFLJWRKPXNVOMD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.39, ALogP 0.38, HBA 8, HBD 2, PSA 136.07, QED 0.66
Compound (SMILES): CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIKey: HLAKLRLRVLQHCS-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.56, ALogP 4.33, HBA 7, HBD 2, PSA 118.41, QED 0.66
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIKey: WKPILFNLXTYRAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.56, ALogP 3.54, HBA 7, HBD 0, PSA 65.98, QED 0.54
Compound (SMILES): O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: QNQWAROSZLAELK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.41, ALogP 0.58, HBA 4, HBD 0, PSA 70.16, QED 0.78
Compound (SMILES): COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC
InChIKey: TYDMWRIDDCLIKO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 509.61, ALogP 3.11, HBA 8, HBD 1, PSA 107.81, QED 0.42
Compound (SMILES): CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BHBBRGVZELTMPA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.42, ALogP 2.9, HBA 6, HBD 0, PSA 84.66, QED 0.71
Compound (SMILES): CC(C)c1nc(-c2c(N)n(C)c(=O)n(C)c2=O)sc1C(=O)C(C)(C)C
InChIKey: LKSFQTADFVABQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.47, ALogP 2.14, HBA 8, HBD 1, PSA 99.98, QED 0.84
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2)s1
InChIKey: QQYBMRBRHCVEDX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.51, ALogP 5.09, HBA 7, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: DMLJIAHPQUMYHG-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 338.39, ALogP 3.42, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): CCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1
InChIKey: MTQKXKNXRIWCIL-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 373.87, ALogP 4.61, HBA 5, HBD 1, PSA 68.01, QED 0.64
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1
InChIKey: QLHCAFYACKQSCX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.52, ALogP 5.3, HBA 5, HBD 2, PSA 67.16, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2nc1O
InChIKey: PCYPCQVPZFXWBR-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 417.47, ALogP 5.08, HBA 5, HBD 2, PSA 87.83, QED 0.46
Compound (SMILES): O=C(COc1ccccc1O)c1cccs1
InChIKey: DZRBFVOTYCGWEP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.28, ALogP 2.72, HBA 4, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIKey: GKFVKVSTVJKHMZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 3.73, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12
InChIKey: BKSDMVNJYNJHPO-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 393.48, ALogP 4.96, HBA 4, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCCC3)cc1
InChIKey: MVQFNQHDRJXJID-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.56, ALogP 5.46, HBA 4, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C1CC(C(=O)Nc2ccccc2C(=O)O)C(c2ccccc2)O1
InChIKey: BBUOYBXUQWXEAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.32, ALogP 2.63, HBA 4, HBD 2, PSA 92.7, QED 0.84
Compound (SMILES): CCN(c1ccccc1)c1nc2nonc2nc1NCCO
InChIKey: GWOUHSZBPLUEPW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.32, ALogP 1.57, HBA 8, HBD 2, PSA 100.2, QED 0.71
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(OC)c1OC
InChIKey: YMFBNQUFGILFPZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.37, HBA 7, HBD 4, PSA 125.51, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: JBHPXPZFBBOVHG-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.53, ALogP 1.46, HBA 6, HBD 0, PSA 93.22, QED 0.72
Compound (SMILES): COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)CCCC3CCCC3)cc2)CC1
InChIKey: FNHKLXGKKVJHAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.59, ALogP 4.14, HBA 4, HBD 0, PSA 59.08, QED 0.56
Compound (SMILES): COCCNc1nc(C)c(C(C)=O)s1
InChIKey: XDFWDVTYLDNKMS-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 214.29, ALogP 1.71, HBA 5, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): COc1cc(CCCN2CCNC[C@@H]2Cc2ccccc2)cc(OC)c1OC
InChIKey: RLAWQUOYYLPPDJ-FQEVSTJZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.52, ALogP 3.16, HBA 5, HBD 1, PSA 42.96, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JQRADOXEWUQNBB-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 298.36, ALogP 2.78, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1ccc(C2(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCCC2)cc1OC
InChIKey: QZIGJPHBMDXUDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.43, ALogP 3.76, HBA 7, HBD 1, PSA 133.84, QED 0.5
Compound (SMILES): c1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3
InChIKey: RLVIUQSKHZTGPS-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 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: DXHLHYJGBKBCGK-OVCLIPMQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.46, ALogP 4.16, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cnccn1
InChIKey: FZVOSFJDUXXRFB-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 358.43, ALogP 4.52, HBA 5, HBD 1, PSA 67.77, QED 0.58
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)c1
InChIKey: YRYMWUNYGSKKBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.46, ALogP 4.34, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CCC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1
InChIKey: TVRQQLBTOYAMMD-KMUHKHSISA-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 314.48, ALogP 5.67, HBA 3, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21
InChIKey: PMPNTJQPLDGDLF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.3, ALogP 1.6, HBA 6, HBD 3, PSA 104.45, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)cn1
InChIKey: JIKJZEGFTZVOFX-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 400.48, ALogP 4.92, HBA 4, HBD 0, PSA 59.5, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: NUEZXFVDIOSLKS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.3, ALogP 1.85, HBA 3, HBD 3, PSA 103.7, QED 0.74
Compound (SMILES): O=C1CCCC(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: GFVDTLRYSSYWJM-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 315.76, ALogP 4.18, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br
InChIKey: BGWSCKBMCFTTFI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.23, ALogP 2.33, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): O=C(O)CC1SC(=O)NC1=O
InChIKey: NYOCHSASHNVXRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 175.16, ALogP -0.19, HBA 4, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): COc1cc(C2CC(=O)Nc3c2c(=O)[nH]c2nc4ccccc4n32)ccc1O
InChIKey: JISZXEKOFFJVID-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.37, ALogP 2.36, HBA 6, HBD 3, PSA 108.72, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CCCO1
InChIKey: ZNBXDWLLIYOFNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.25, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COc1ccccc1N(C(=O)c1ccncc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: DGMQVHUOCGJJIA-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 432.46, ALogP 5.1, HBA 7, HBD 0, PSA 98.46, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: UVSGGIQGLDFYRR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.4, ALogP 1.62, HBA 7, HBD 2, PSA 112.19, QED 0.61
Compound (SMILES): Cc1ccc(CCNC(=O)CCN2N=C(c3ccc(C)cc3)CCC2=O)cc1
InChIKey: POAIMLIYXBCAKA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412537.5 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 377.49, ALogP 3.38, HBA 3, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): N#CCCn1ncn(-c2ccccc2)c1=S
InChIKey: WDFPTZALKBAFFG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.3, ALogP 2.32, HBA 5, HBD 0, PSA 46.54, QED 0.76
Compound (SMILES): O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NC1CCCCC1
InChIKey: OFDCNEJOBGLTJY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.46, ALogP 2.93, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: MWCIYVAFULLFFY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.36, ALogP 2.6, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CC1(C(=O)NCc2cccnc2)CCC(=O)N1Cc1cccs1
InChIKey: UURWQQDTPOYEOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.42, ALogP 2.34, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21
InChIKey: CMUAEOCXLHLFTC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.52, ALogP 3.37, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(OC)cc2s1.Cl
InChIKey: XSFNPVVWGNRASZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.58, ALogP 5.45, HBA 5, HBD 0, PSA 45.67, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)cc1
InChIKey: CZGDXQKMZJIRNX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.52, ALogP 5.64, HBA 3, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): COc1ccc(NC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1
InChIKey: DTQUQPAEYFZXBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 2.53, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCC1CCCO1
InChIKey: PRRRJWKIQQGFCY-UKTHLTGXSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 53070 nM (pChEMBL 4.28000020980835)
Descriptors: MW 309.37, ALogP 2.68, HBA 3, HBD 2, PSA 77.91, QED 0.67
Compound (SMILES): CCC(=O)N(C)C(c1ccccc1Cl)c1nnnn1-c1c(C)cccc1C
InChIKey: MMZWSFNYCGTFBE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.88, ALogP 3.89, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CNC(=O)c1snnc1-c1ccccc1
InChIKey: JWZDFTGTHXYIRY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.27, ALogP 1.56, HBA 4, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccccc1Nc1ccccc1
InChIKey: LFBDRDBSOCWZDH-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 338.41, ALogP 4.26, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): Cc1cc(C)n(C(=O)c2cc3c(s2)CCCC3)n1
InChIKey: KDEGYJQHXMLFME-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.36, ALogP 3.13, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C\NCCN2CCCCC2)C1=O
InChIKey: SMSGYVPTKNHVGD-OUKQBFOZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 322.41, ALogP 0.82, HBA 5, HBD 2, PSA 81.75, QED 0.41