lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: OOUQFJJUJVRKSR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.58, ALogP 5.99, HBA 7, HBD 1, PSA 90.49, QED 0.48
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-GZTJUZNOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1
InChIKey: ZNJYKWXQBAFTQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.35, ALogP 2.22, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): CCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: NAKMGQAMBKUJMC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.36, ALogP 3.64, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O
InChIKey: OKXVTYXMGOFJFT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.46, ALogP 4.5, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: GATDIJHMIZJTKV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.94, ALogP 2.87, HBA 8, HBD 1, PSA 109.73, QED 0.58
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIKey: QNHLKXTUAQINRC-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 337.2, ALogP 4.38, HBA 5, HBD 0, PSA 52.06, QED 0.66
Compound (SMILES): c1ccc2c(Nc3nc4c(s3)CCCC4)cccc2c1
InChIKey: FDAKNCSBKMVZJD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.4, ALogP 4.92, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCOCC1
InChIKey: WOHXXLNZHJZIFM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.25, ALogP 4.26, HBA 3, HBD 0, PSA 25.61, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1
InChIKey: SKBYXPOHZGLAAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.51, ALogP 4.41, HBA 6, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): CN(C)c1cccc(C(=O)NCC2CCCO2)c1
InChIKey: SUNHVMALZKDCNK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 248.33, ALogP 1.66, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl
InChIKey: AJAQJWXQHHSQIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.6, ALogP 3.85, HBA 9, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: GGQOVVCYIKFWMM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9536 nM (pChEMBL 5.019999980926514)
Descriptors: MW 378.82, ALogP 3.24, HBA 6, HBD 1, PSA 91.86, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2O)cc1
InChIKey: NGPGYVQZGRJHFJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.22, ALogP 3.42, HBA 6, HBD 2, PSA 108.32, QED 0.5
Compound (SMILES): O=C(CSc1nnc(SCC(=O)c2ccco2)s1)c1ccco1
InChIKey: CRLJESMQYIUYIE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.67, HBA 9, HBD 0, PSA 86.2, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)s1
InChIKey: GGDBJDJGYZCPNT-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.29, ALogP 3.31, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)s1
InChIKey: LFYXOGJPCWTKNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.32, ALogP 1.27, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1
InChIKey: AFILDYDBLXSSMU-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 315.79, ALogP 4.54, HBA 5, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5cc(Cl)ccc5OC)cc24)CCCC3)cc1OC
InChIKey: UWOISKIAQMNKSU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.01, ALogP 6.79, HBA 6, HBD 2, PSA 81.71, QED 0.28
Compound (SMILES): Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1ccc(N(C)C)cc1
InChIKey: APASNXBLYGIDKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.4, ALogP 3.72, HBA 4, HBD 0, PSA 50.79, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: NQMSEBLATRSYFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.49, ALogP 3.43, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1
InChIKey: OTNNJFVMASNJEJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 281.36, ALogP 2.68, HBA 4, HBD 0, PSA 60.05, QED 0.69
Compound (SMILES): Cc1ccc(C(C)C)c(OCCN=C(S)Nc2cccc3ccccc23)c1
InChIKey: FYHJDLFXYHVCBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.54, ALogP 6.05, HBA 2, HBD 2, PSA 33.62, QED 0.24
Compound (SMILES): Br.CC(C)(C)c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: FEYYSMQPLBJMDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.51, ALogP 5, HBA 5, HBD 2, PSA 49.31, QED 0.77
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2
InChIKey: MNCNCHAFAWQBGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.32, ALogP 3.18, HBA 5, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2
InChIKey: SQTQKXZXYWQYJX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.46, ALogP 3.42, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): COCCCn1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
InChIKey: FAZAOASEFRPREN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.47, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.6
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccccc1
InChIKey: AWTLVOFTBSNDPK-UKTHLTGXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.39, ALogP 3.68, HBA 4, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: PUUCZUBNYUXKOS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.36, ALogP 3.75, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1cc(OC)c(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIKey: SMXDSFKCGCQAEX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: OQCLWPPJNYTFNO-AHPXHXAKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 517.63, ALogP 4.77, HBA 8, HBD 1, PSA 85.64, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccccc23)c1
InChIKey: QLSMJIVZRRKZTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 282.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1
InChIKey: JRGTTZZSNMTLHT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.33, ALogP 2.28, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIKey: JDJIWCZWIJBATK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 348.5, ALogP 2.55, HBA 6, HBD 1, PSA 54.5, QED 0.85
Compound (SMILES): N#CC1=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)C(C#N)C12CCCCC2
InChIKey: ZYCSRVRFRYLACL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.6, ALogP 3.76, HBA 5, HBD 2, PSA 105.78, QED 0.7
Compound (SMILES): Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: VRYXFIVTOLEXJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: RGSLYFVYRJABDN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc12.Cl
InChIKey: HHQWPZJDRRELGB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18283 nM (pChEMBL 4.739999771118164)
Descriptors: MW 459.62, ALogP 5.42, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1
InChIKey: WPNRKSLKGMWAJF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.35, ALogP 2.73, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): CCc1c2c(nc3cccc(C(C)C)c13)-c1cccc(=O)n1C2
InChIKey: RUGKMAFTFDWTJG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O
InChIKey: HSRCLZZBSKZNHY-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 379.12, ALogP 4.38, HBA 6, HBD 1, PSA 119.65, QED 0.53
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(O)nc2c1
InChIKey: WINQACFRSJBHQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.56, ALogP 4.68, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: MLEJCMBLQQWZQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(OCc4ccccc4)nc32)c1
InChIKey: PVWHDIAJYSFNBO-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.13, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3cccnc3)cc2)no1
InChIKey: QLZBHFACODODDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.3, ALogP 5.83, HBA 6, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NUMCRIOOLGEOTN-TUDCREIJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.66, ALogP 4.85, HBA 6, HBD 0, PSA 84.99, QED 0.29
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1nccs1
InChIKey: ZJQDZYGXORTRFV-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.48, ALogP 4.48, HBA 6, HBD 1, PSA 67.77, QED 0.41
Compound (SMILES): Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1
InChIKey: UEHDDFIWOAZFQF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.42, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): CCc1ccc2nc(O)c(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)cc2c1
InChIKey: CZMDPSYGJSHWDV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.43, ALogP 4.27, HBA 6, HBD 2, PSA 105.05, QED 0.53
Compound (SMILES): CCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIKey: OPNSQROIYSQIMR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 475.55, ALogP 3.76, HBA 8, HBD 1, PSA 145.39, QED 0.59
Compound (SMILES): CN(C)c1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: FLEAEGYJLVDCMW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.25, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: KCTVFQLEIJFNLZ-NDUUIVGLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.34, ALogP 4.08, HBA 4, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl
InChIKey: AVKVIDQMZOSMPL-ZSOIEALJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 435.87, ALogP 3.5, HBA 7, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): COC(=O)C1(CC(C)C)C=C2C(=C(C(C)C)C(=O)C2C)CN1
InChIKey: KOTUBKRFOASNRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.42, ALogP 2.65, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): c1ccc2c(c1)nnn1c3ccccc3nc21
InChIKey: KPCXPWQRKNQBMW-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.24, ALogP 2.43, HBA 4, HBD 0, PSA 43.08, QED 0.46
Compound (SMILES): C/C(=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1)N(C)C
InChIKey: NBRYKMCQPHIWOQ-LGMDPLHJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.38, ALogP 3.18, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br
InChIKey: MHPZZZZLAQGTHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.23, ALogP 1.78, HBA 4, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: NNYRRVMAQBTSTA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.18, ALogP 4.56, HBA 4, HBD 1, PSA 60.06, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VLMRMMBFKKBUNP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(C=O)cc2)cc1
InChIKey: MZDSEIRRZDSIKG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.45, ALogP 4.92, HBA 5, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2ccccc2c1
InChIKey: BCQQHBSOPLVZGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: NWGLIZMLNUQTOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.4, ALogP 3.56, HBA 7, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Clc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: AGKFHBUWXYBHSI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.65, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: FDFHGZDQTBXWIJ-GDNBJRDFSA-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 358.44, ALogP 3.63, HBA 6, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1coc2c1C(=O)c1ccccc1C2=O
InChIKey: RIGQMNQRBFVSGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.29, ALogP 3.29, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1.Cl.Cl
InChIKey: IDDDVXIUIXWAGJ-LJDSMOQUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)sc1C
InChIKey: OLPITMZYTXIQJJ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.32, ALogP 3.62, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCC2
InChIKey: ZUNCVCXRYKEVJB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.5, ALogP 3.59, HBA 6, HBD 1, PSA 89.57, QED 0.82
Compound (SMILES): Clc1cccc(CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: JQXCIIWXBQIVOS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.85, ALogP 4.79, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Sc1nc2cc3ccccc3cc2[nH]1
InChIKey: DDPQKZFRVMYIQG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 200.27, ALogP 3, HBA 2, HBD 2, PSA 28.68, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CKVKCJQMJFFFBC-OXSWOZIASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 605.71, ALogP 5.48, HBA 5, HBD 0, PSA 71.85, QED 0.26
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3)o2)C(=O)N1c1ccccc1
InChIKey: GCPJHIQICJCBRB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.39, ALogP 3.16, HBA 6, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O
InChIKey: HSRCLZZBSKZNHY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 23833 nM (pChEMBL 4.623000144958496)
Descriptors: MW 379.12, ALogP 4.38, HBA 6, HBD 1, PSA 119.65, QED 0.53
Compound (SMILES): Nc1cc(-c2ccccc2)cnc1O
InChIKey: JSSSQWQWNRHJCZ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 186.21, ALogP 2.04, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-GZTJUZNOSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 742.02 nM (pChEMBL 6.130000114440918)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1
InChIKey: RWZROUGAIMYXDL-GDNBJRDFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.41, ALogP 5.02, HBA 6, HBD 2, PSA 124.42, QED 0.44
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1
InChIKey: RWZROUGAIMYXDL-GDNBJRDFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.41, ALogP 5.02, HBA 6, HBD 2, PSA 124.42, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O
InChIKey: HSRCLZZBSKZNHY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 23833 nM (pChEMBL 4.623000144958496)
Descriptors: MW 379.12, ALogP 4.38, HBA 6, HBD 1, PSA 119.65, QED 0.53
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-GZTJUZNOSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 742.02 nM (pChEMBL 6.130000114440918)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JTUINJHDTNXECT-OWHBQTKESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 516.58, ALogP 6.67, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): CCn1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(=O)c2ccc(C)nc21
InChIKey: YFUFTBZWWNXYKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.86, ALogP 3.48, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1
InChIKey: JGTIFUXZSKORNG-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 448.42, ALogP 1.68, HBA 5, HBD 3, PSA 124.68, QED 0.59
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIKey: DVFAGZCTJYWKDA-POHAHGRESA-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 320.37, ALogP 1.46, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): Cc1ccc2c(cnn2C(=O)CCCC(=O)NCc2ccc(Cl)cc2)c1
InChIKey: AEHWMURFPBYGPD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.85, ALogP 4.13, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1occc1C(=O)Nc1c(Cl)cccc1Cl
InChIKey: TVADPXIRRHRBCI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.12, ALogP 4.15, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(=O)NC2CCCCCC2)c1
InChIKey: IYDPBEOZTVUZGA-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 370.47, ALogP 1.82, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): O=C1CC(Sc2nnnn2C2CCCCC2)C(=O)N1c1ccccc1
InChIKey: JRUHCKDTQXYWJG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.44, ALogP 2.6, HBA 7, HBD 0, PSA 80.98, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIKey: CHIPNWIJCYYORD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.41, ALogP 4.17, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)NCCNC1=NS(=O)(=O)c2ccccc21
InChIKey: WRUZZKNRSVBWRN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 1.46, HBA 4, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1.O=C(O)C(=O)O
InChIKey: BOKAQDFNSAMZAJ-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 315.24, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2ccccc2F)N1Cc1ccc2c(c1)OCO2
InChIKey: SUZSUFCIEQCLEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.4, ALogP 4.41, HBA 5, HBD 0, PSA 68.98, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIKey: GFGAGWQZEHNDMO-KAMYIIQDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.4, ALogP 3.15, HBA 4, HBD 0, PSA 41.9, QED 0.79