lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccs2)cc1OC
InChIKey: LCMCPUUPCCIYQY-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 439.49, ALogP 4.18, HBA 7, HBD 1, PSA 89.21, QED 0.53
Compound (SMILES): N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(Br)c1
InChIKey: DVZNOZMXZIFJAE-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 11294 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.27, ALogP 5.19, HBA 4, HBD 1, PSA 59.61, QED 0.72
Compound (SMILES): COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12
InChIKey: BGMUZNANPQUDEH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.24, ALogP 3.36, HBA 5, HBD 1, PSA 81.16, QED 0.86
Compound (SMILES): COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccco3)sc1C2
InChIKey: YATNJMZAZQUNKS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.25, ALogP 4.33, HBA 5, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1n[nH]c(-c3ccco3)n1)C2=O
InChIKey: ILVLTOZUNXBJDT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.25, ALogP 1.56, HBA 6, HBD 2, PSA 129.39, QED 0.7
Compound (SMILES): CC1(C)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: RHBZJKSXRYFQPC-UHFFFAOYSA-M
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 442.67, ALogP 5.73, HBA 2, HBD 0, PSA 9.49, QED 0.56
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C(S)N1CCN(c2cccc(C)c2C)CC1
InChIKey: SNIFGLLGQWNISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.61, ALogP 4.71, HBA 5, HBD 2, PSA 70.16, QED 0.25
Compound (SMILES): Cc1cc(SCCC(=O)O)nc2c(C)cccc12
InChIKey: UKJHYMDKFLEBCX-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 4671 nM (pChEMBL 5.329999923706055)
Descriptors: MW 261.35, ALogP 3.42, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2C)oc1N1CCCCC1
InChIKey: ICZRLNDEQSDKSO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.45, ALogP 4.91, HBA 5, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): CCCCNC(=O)Nc1c(C(=O)OCC)[nH]c2ccccc12
InChIKey: ZQRFADTZWMGVKK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.36, ALogP 3.27, HBA 3, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cc(C)cc(C)c4)nc3C2)cc1
InChIKey: BKTNVMWBVAWCPV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.46, ALogP 4.76, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCCn1c(C)cc(-c2csc(N)n2)c1C.Cl
InChIKey: ZOLBKOGTMIRWAV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.36, ALogP 3.22, HBA 4, HBD 1, PSA 43.84, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1ccc(Cl)cc1Cl
InChIKey: INBQXABDFURICG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.22, ALogP 3.83, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)Nc1ccccc1
InChIKey: APNXEPKHXQBNLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.39, ALogP 2.82, HBA 7, HBD 2, PSA 114.94, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2OC(=O)c2ccc(OC)cc2)cc1
InChIKey: LNAXYZUGKOTDOR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.84, ALogP 4.83, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2nccc3ccccc23)c1)c1ccco1
InChIKey: GJVHEWNSKJVPJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 4.33, HBA 4, HBD 2, PSA 84.23, QED 0.57
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccco1
InChIKey: UZNKTOLMERTQMK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.28, ALogP 3.3, HBA 5, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccs3)S2)cc1C
InChIKey: BDJBMVCZLQHUDS-ZROIWOOFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.44, ALogP 4.45, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)CSc3nnc4c5ccccc5n(C)c4n3)SC2)cc1
InChIKey: VGVCRIXBBPXDMO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.58, ALogP 3.54, HBA 9, HBD 1, PSA 97.42, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc(Br)c2)c2ccncc12
InChIKey: IYSTVVCDSOPPIT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.15, ALogP 4.7, HBA 4, HBD 0, PSA 65.26, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccco3)c2c1C
InChIKey: PNNHNDGSYQYZQG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.43, ALogP 3.1, HBA 9, HBD 1, PSA 103.55, QED 0.61
Compound (SMILES): O=C(C[S+]([O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Cl)cc1
InChIKey: QYOVKDKSKVPVHI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.75, ALogP 3.98, HBA 5, HBD 0, PSA 92.5, QED 0.25
Compound (SMILES): COC(CNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1)OC
InChIKey: IYAGELTYGVQHSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.39, ALogP 2.64, HBA 6, HBD 1, PSA 93.94, QED 0.46
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1
InChIKey: BFMKAVOLXUTUJX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 4.41, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): CN1/C(=C\C=C2/C(=O)Oc3ccccc3C2=O)C(C)(C)c2ccccc21
InChIKey: YLLQGZRQSRCGJQ-MLBUPBODSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.4, ALogP 4.03, HBA 4, HBD 0, PSA 46.61, QED 0.34
Compound (SMILES): N#C/C(=C/c1cccc(C(F)(F)F)c1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIKey: SFQLXIPMUVNANY-GDNBJRDFSA-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 453.45, ALogP 5.06, HBA 5, HBD 0, PSA 74.06, QED 0.4
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N
InChIKey: FCFRRERPZXNRCF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.4, ALogP 2.35, HBA 7, HBD 1, PSA 89.45, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2
InChIKey: UYPMUBFBYLWPON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 35640 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.46, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1
InChIKey: SBWGPQXTQPEJJW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.58, ALogP 4.91, HBA 6, HBD 1, PSA 72.95, QED 0.37
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1
InChIKey: GBPZFEGFFOATMH-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 337.83, ALogP 3.49, HBA 5, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): Fc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1
InChIKey: MVHXEQFYJFVGQN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 392.34, ALogP 4.01, HBA 7, HBD 0, PSA 69.38, QED 0.49
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1
InChIKey: YGSXHEXJOFMTHZ-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 210.24, ALogP 2.79, HBA 3, HBD 0, PSA 35.01, QED 0.58
Compound (SMILES): CNC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCC2
InChIKey: OXDAKRRAHYCVAB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.46, ALogP 3.46, HBA 5, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIKey: KKTXEJHXGWOSSX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.55, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(C)n[nH]c1O
InChIKey: YEEBRLYWONMNBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): Cc1ccnc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)c1
InChIKey: DYHJRLGCTHXTDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 339.42, ALogP 2.97, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2cccc(C(F)(F)F)c2)cc1C
InChIKey: AEYJCFPXVJRTGQ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 487.47, ALogP 6.62, HBA 4, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: LVEIEJFYLXHREB-NDENLUEZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.39, ALogP 3.93, HBA 7, HBD 0, PSA 83.95, QED 0.36
Compound (SMILES): CCCCn1c(C)cc2cc(O)ccc21
InChIKey: OPVOBRZOFDSPPO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.28, ALogP 3.46, HBA 2, HBD 1, PSA 25.16, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: MQSPQRUFWOKPAZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.47, ALogP 3.96, HBA 6, HBD 2, PSA 127.64, QED 0.42
Compound (SMILES): Cc1ccc2nc3sc(C(=O)NCc4ccco4)c(N)c3cc2c1
InChIKey: NVNWOBGBTSHUKY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.4, ALogP 3.86, HBA 5, HBD 2, PSA 81.15, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: VLMJJPHKBUTUFJ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.56, ALogP 5.14, HBA 4, HBD 1, PSA 40.88, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3c(F)cccc3s2)cc1C
InChIKey: SQUGXPCHJRAJLW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.41, ALogP 4.73, HBA 6, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2cccc(OC)c2)c(O)c1
InChIKey: SRODNTOLPJXVKW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 3.98, HBA 5, HBD 2, PSA 76.6, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: QFQKHZIFKGTBCE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 2.72, HBA 8, HBD 3, PSA 130.51, QED 0.36
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)nc(-c3ccco3)c2CS1
InChIKey: YRFYJQIOOIYACL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.03, ALogP 5.4, HBA 6, HBD 0, PSA 73.37, QED 0.49
Compound (SMILES): CCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1
InChIKey: MIMVYAYAKVFXDV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.91, ALogP 4.85, HBA 6, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): Oc1ccc(N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1
InChIKey: OLNNUFFSADAYPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIKey: XCRQNUSEZCAJHA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 0, PSA 75, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: JIKRTXPPRWWOGY-QHHAFSJGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.38, ALogP 4.47, HBA 5, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl
InChIKey: OHIPSVWYNXARTA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.4, ALogP 3.1, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): COc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: AXQUWWNYXSEOGU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.35, ALogP 1.53, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)c1csc(Nc2ccccc2Cl)n1
InChIKey: DXJZSITZSSFXCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.8, ALogP 4.06, HBA 5, HBD 2, PSA 67.16, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: NURXXQAMUCAMMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1
InChIKey: PGZHVMZZRDMJCC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.38, ALogP 3.37, HBA 6, HBD 3, PSA 122.6, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21
InChIKey: VYEZXHFIAHYAAP-CMDGGOBGSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.28, ALogP 3.3, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): CCC(Sc1nc(C)cc(C)n1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1
InChIKey: PRRJBECXVCLEDL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.57, ALogP 3.9, HBA 7, HBD 1, PSA 79.6, QED 0.59
Compound (SMILES): COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)cc1OC
InChIKey: ZOILWPDMWFLXEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.03, ALogP 5.39, HBA 7, HBD 1, PSA 101.32, QED 0.35
Compound (SMILES): Cc1sc2nc(CSc3nnnn3-c3ccc(Cl)cc3)nc(O)c2c1C
InChIKey: IWAVGJUPBKKTAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.91, ALogP 3.94, HBA 9, HBD 1, PSA 89.61, QED 0.52
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3)C(S)=NCCCN(C)C)cc2c1
InChIKey: GUNMPHGAHXABHH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.6, ALogP 4.49, HBA 4, HBD 2, PSA 51.96, QED 0.24
Compound (SMILES): CCN1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C(C)(C)CC)CC1
InChIKey: NQCOQWGNCDPUKN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.55, ALogP 2.53, HBA 10, HBD 1, PSA 101.66, QED 0.6
Compound (SMILES): CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1
InChIKey: BGOIPOYQWLDBBM-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 409.53, ALogP 4.22, HBA 4, HBD 0, PSA 35.91, QED 0.71
Compound (SMILES): COc1ccc(C2N=C(S)N3C(c4ccc(OC)cc4)N=C(S)N23)cc1
InChIKey: DBYLDJATTOHJLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.5, ALogP 3.52, HBA 6, HBD 2, PSA 49.66, QED 0.79
Compound (SMILES): CCN(C(=O)CCc1nc(-c2ccc(OC)cc2)no1)c1cc(OC)ccc1OC
InChIKey: LRIHVJAWLVEUPP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.46, ALogP 3.75, HBA 7, HBD 0, PSA 86.92, QED 0.53
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1
InChIKey: YYFIPTVPONYMFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.42, ALogP 3.53, HBA 7, HBD 0, PSA 62.45, QED 0.5
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1
InChIKey: FFVWXPGYTIZUCO-MLPAPPSSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.33, ALogP 2.3, HBA 7, HBD 1, PSA 128.08, QED 0.37
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CCC2=O)c1
InChIKey: APVMERITXQMCHA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3040 nM (pChEMBL 5.517000198364258)
Descriptors: MW 525.48, ALogP 5.8, HBA 3, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1
InChIKey: GLKWLQVECQPEBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.43, ALogP 3.72, HBA 5, HBD 1, PSA 78.92, QED 0.71
Compound (SMILES): Cc1ccc(C)n1-c1nccc(-c2ccco2)n1
InChIKey: BSOZDRMTDHXBTK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.28, ALogP 3.14, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: PRHPUPZVWXCHHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 412.72, ALogP 4.09, HBA 4, HBD 1, PSA 48.72, QED 0.82
Compound (SMILES): O=Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ncccn12
InChIKey: QPWJAIUKYMKWGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.22, ALogP 2.7, HBA 7, HBD 0, PSA 102.76, QED 0.41
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: XTWUFIGSHOSSSS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.43, ALogP 3.14, HBA 6, HBD 0, PSA 65.53, QED 0.8
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIKey: PFPORCXOCGBIOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C#N)C(C)(C)C1
InChIKey: DYRANOVEYJCRQD-SNAWJCMRSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.66, ALogP 5.2, HBA 8, HBD 3, PSA 120.48, QED 0.42
Compound (SMILES): CC(=O)c1cccc(N/C=C\C(=O)c2ccc(C)cc2)c1
InChIKey: SAAAYWMBOGDZDR-KHPPLWFESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 279.34, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: LUCANNOQYKZQNR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.52, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: DARCFMAZDTZIQT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 471.49, ALogP 3.78, HBA 8, HBD 3, PSA 149.96, QED 0.42
Compound (SMILES): C=CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C
InChIKey: WAVIPEVMNVXIGR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.32, ALogP 2.64, HBA 6, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1
InChIKey: XJMAQGNYDQXTAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.37, ALogP 4.55, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(F)c1
InChIKey: QZHSXBJTUQWMJP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)nc1
InChIKey: GNGFOKQODMWBEP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1
InChIKey: YBVQALDYLYRJCN-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 311.34, ALogP 3.38, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccco1
InChIKey: UNEPQNSJOQNWJW-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 401.49, ALogP 4.91, HBA 5, HBD 0, PSA 51.27, QED 0.48
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: FQBQPWNRPZORNL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.45, ALogP 4.19, HBA 7, HBD 1, PSA 86.48, QED 0.4
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2ccco2)C1(C#N)C#N
InChIKey: GUPFTQZXYCJXSL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.31, ALogP 2.57, HBA 6, HBD 1, PSA 113.77, QED 0.91
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccccc2)cnn1C
InChIKey: XDVKDZVWJIOJBT-CMDGGOBGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 226.28, ALogP 2.62, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c(c2)Cc2ccccc2-3)C1=O
InChIKey: HCEOZBFFTUWIRJ-MOSHPQCFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.43, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PGEUPHCPTIVPMT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.92, ALogP 4.27, HBA 1, HBD 2, PSA 24.06, QED 0.81