lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/C=C/c3ccco3)s2)cc1
InChIKey: ZXQBTTUEWHMECD-SETFCPTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.58, ALogP 4.64, HBA 8, HBD 1, PSA 80.38, QED 0.3
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1cccs1
InChIKey: JYRFGKPZJHNYFQ-RIYZIHGNSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 287.37, ALogP 2.57, HBA 7, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1
InChIKey: VIXRIQGAPAYDRJ-ZVHZXABRSA-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 409.49, ALogP 4.73, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccccn1
InChIKey: LITRKAVTZSYDIJ-FYJGNVAPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 2.28, HBA 5, HBD 2, PSA 86.69, QED 0.62
Compound (SMILES): CCCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: YPOGAAJRZTYDQB-FYWRMAATSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  4540 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 317.34, ALogP 1.82, HBA 6, HBD 3, PSA 99.35, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIKey: ZOFYKCBZESCZOF-YDZHTSKRSA-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 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: FCHRLPPUNQKKMO-FBCYGCLPSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 309.25, ALogP 3.24, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): S=C(N/N=C/c1ccc2c(c1)OCO2)NC1CC2CCC1C2
InChIKey: CIPLAOCVPWWWNA-CAOOACKPSA-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 317.41, ALogP 2.4, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)C/N=C/c2ccc(O)cc2O)cc1
InChIKey: NWBKEOCAJUHGQW-LZYBPNLTSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.29, ALogP 2.16, HBA 6, HBD 3, PSA 116.19, QED 0.44
Compound (SMILES): CC(C)(C)c1nnc2sc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nn2c1=O
InChIKey: LHHYGDVTVSCQKY-RAXLEYEMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.53, ALogP 3.3, HBA 10, HBD 2, PSA 132.85, QED 0.28
Compound (SMILES): COc1ccc2c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1
InChIKey: PEIHAQGPCWKGRI-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.41, ALogP 2.8, HBA 4, HBD 2, PSA 83.55, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)c2sc(N)c(C#N)c2C)cc(Br)c1O
InChIKey: SCHHTXQCJARMFD-KPSZGOFPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.27, ALogP 2.75, HBA 7, HBD 3, PSA 120.73, QED 0.53
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1cccc2ccccc12
InChIKey: CAUHODLBUAUUDW-UDWIEESQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.4, ALogP 3.66, HBA 6, HBD 1, PSA 55.96, QED 0.46
Compound (SMILES): Cc1ccsc1/C=N/Nc1[nH]cnc2ncnc1-2
InChIKey: SZNUIMCWDDSBDB-AYSLTRBKSA-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 258.31, ALogP 2.12, HBA 6, HBD 2, PSA 78.85, QED 0.56
Compound (SMILES): Cn1cc(Cl)c(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)n1
InChIKey: CIZNZFAFIBPMOO-RGVLZGJSSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins before phosphorylated H2AX peptide substrate addition and further incubated for 40 mins by malachite green-based secondary phosphatase assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 418.86, ALogP 2.61, HBA 7, HBD 1, PSA 102.65, QED 0.38
Compound (SMILES): O=c1/c(=C\c2ccc(F)cc2)sc2n1CCCN=2
InChIKey: UQWMVPXYNNAGAD-DHZHZOJOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.31, ALogP 0.9, HBA 4, HBD 0, PSA 34.36, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)c(O)c1
InChIKey: BZZSTOOUGYCWTP-GIJQJNRQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.82, ALogP 2.39, HBA 6, HBD 2, PSA 82.75, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/NC(=S)Nc2ccccc2)c1
InChIKey: YJYDENXFSXHRRG-CXUHLZMHSA-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 334.79, ALogP 3.57, HBA 4, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): Clc1ccccc1-c1ccc(/C=N/n2cnnc2)o1
InChIKey: ICQOLFREDQWHRD-REZTVBANSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.7, ALogP 3.07, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(/N=c2/c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(O)c2=O)CC1
InChIKey: XBKXFURLKOKRFU-IMRQLAEWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.49, ALogP 2.5, HBA 7, HBD 1, PSA 85.68, QED 0.72
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: ACEZKYRNEPSQAI-NGYBGAFCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.73, ALogP 2.03, HBA 8, HBD 3, PSA 156.84, QED 0.45
Compound (SMILES): C/C(CC(=O)Nc1cccc(Br)c1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: AUNWCGMECANLHN-KEBDBYFISA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 406.24, ALogP 2.99, HBA 5, HBD 4, PSA 111.02, QED 0.45
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(Cl)s1
InChIKey: PVFJIOXYWPTUOR-OVCLIPMQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.76, ALogP 3.94, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): C/C(=N/Cc1cccnc1)C1=C(O)c2ccccc2C1=O
InChIKey: HIJXBVFWTSJJMQ-ODLFYWEKSA-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 278.31, ALogP 3.21, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(COc3cc(C)ccc3C(C)C)cc2)cc(OC)c1O
InChIKey: PWMXMXNBENBXLE-RWPZCVJISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.55, ALogP 5.18, HBA 6, HBD 2, PSA 89.38, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1
InChIKey: COIKWWSLHBVWJM-XNTDXEJSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.32, ALogP 1.25, HBA 5, HBD 1, PSA 62.52, QED 0.67
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: VKYNYPBNPCWUIW-UBKPWBPPSA-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 327.3, ALogP 1.57, HBA 6, HBD 0, PSA 106.02, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cccc(OC(=O)/C=C/c3ccco3)c2)cn1
InChIKey: HNZFUYHMYZYQMN-XCJREZFYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.38, ALogP 3.37, HBA 6, HBD 1, PSA 93.79, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)O/N=C2\CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: RSCBIAJZPGFUMW-RELWKKBWSA-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 412.4, ALogP 5.07, HBA 7, HBD 1, PSA 136.97, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c(O)c1
InChIKey: YRLJEEONIRTFQX-CIAFOILYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.36, ALogP 4.39, HBA 4, HBD 3, PSA 81.5, QED 0.49
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(S)nnc1-c1ccco1
InChIKey: NNIHUDSQNQLACM-KCILXYFRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 3.76, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=N\Nc1ccccn1
InChIKey: GMFYYSUEPKYPRH-IUXPMGMMSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.17, ALogP 2.75, HBA 5, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N/N=C/C=C/c2ccc3c(c2)OCO3)[nH]n1
InChIKey: NJRPPCUYLXVFAW-DKBWTLBHSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.3, ALogP 1.88, HBA 5, HBD 2, PSA 88.6, QED 0.67
Compound (SMILES): CCc1ccc(/C=N\NC(=O)c2ccc(Br)o2)s1
InChIKey: ZDJVOYNPEDHNIE-AUWJEWJLSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.2, ALogP 3.43, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: YTLXKLVBJVXWPN-AUEPDCJTSA-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 403.39, ALogP 3.24, HBA 6, HBD 0, PSA 106.02, QED 0.26
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: QOFFFORYXPFINK-SGEDCAFJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 568.7, ALogP 3.42, HBA 7, HBD 1, PSA 131.9, QED 0.36
Compound (SMILES): Br.CCOc1ccc(/N=c2\scc(-c3ccccc3)n2CCO)cc1
InChIKey: BDXSZJXLXZJDAM-BLTQDSCZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.45, ALogP 3.84, HBA 5, HBD 1, PSA 46.75, QED 0.74
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(Br)s1
InChIKey: CWIZBFKPIGMFOD-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.31, ALogP 3.85, HBA 7, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): C=C(C)C1CCC(C)=C1CC(C)(C)/C=N\n1cnnc1
InChIKey: XBWMSYWCFJNHTQ-OCKHKDLRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.4, ALogP 3.83, HBA 4, HBD 0, PSA 43.07, QED 0.6
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(Br)s1
InChIKey: PNJPDQJPCKRZDO-AWNIVKPZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.18, ALogP 3.18, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): C/C(=N/NC(=O)c1ccncc1)c1cc2ccc(O)cc2oc1=O
InChIKey: POIIUBLSZKGDBP-GRSHGNNSSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.31, ALogP 2.05, HBA 6, HBD 2, PSA 104.79, QED 0.44
Compound (SMILES): CC(C)c1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: WRVRESIHDSRTKL-RGVLZGJSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.35, ALogP 4.37, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccc(N)cc1
InChIKey: DFYOWQQLNMCEBM-CVKSISIWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.46, ALogP 4.6, HBA 5, HBD 2, PSA 76.19, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: ABSYHMYHDSIENT-WGOQTCKBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.5, ALogP 2.81, HBA 8, HBD 1, PSA 117.1, QED 0.32
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DUOSWBXWWPCBTG-LFYBBSHMSA-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 290.24, ALogP 0.95, HBA 9, HBD 3, PSA 146.66, QED 0.43
Compound (SMILES): COc1ccc(/C(C)=N/NC(=S)Nc2cc(C)ccc2C)cc1
InChIKey: XWNXEBYPCJNMGR-XSFVSMFZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.45, ALogP 4.02, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1
InChIKey: PCLHKGUXLPVCAI-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.3, ALogP 3.94, HBA 5, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): O=C(CNc1ccc(F)cc1)N/N=C1\CCCc2ccccc21
InChIKey: COYSPHMSCNNHFZ-HEHNFIMWSA-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 311.36, ALogP 3.09, HBA 3, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccc(O)cc1O
InChIKey: DMYMBJIDRAQOTM-HZHRSRAPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.41, ALogP 3.68, HBA 5, HBD 3, PSA 91.15, QED 0.45
Compound (SMILES): O=C(N/N=C1/CCSC1)c1cc(Br)ccc1O
InChIKey: KDNCGVNFVYUVOF-JYRVWZFOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.19, ALogP 2.38, HBA 4, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(Br)cn2)c(OC)c1
InChIKey: PSWWKGLSCDMPQX-UBKPWBPPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.18, ALogP 2.7, HBA 6, HBD 1, PSA 68.63, QED 0.67
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccccn1
InChIKey: QHLPJEJGIRWHKO-RIYZIHGNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cccc3cccnc23)cc1
InChIKey: PNOSERZHRKSFFX-YBFXNURJSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1Sc1ccccc1
InChIKey: HBLYEIXJMLYLPA-NTEUORMPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.3, ALogP 3.55, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)c(C)cc1Br
InChIKey: HTAJPXVWRNSSQT-UFWORHAWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.31, ALogP 3.72, HBA 5, HBD 3, PSA 81.92, QED 0.4
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2Cl)n1
InChIKey: CKWJUXRJAWRVRI-OVCLIPMQSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 260.73, ALogP 3.19, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1
InChIKey: RBIPRARFXNSRFU-RGVLZGJSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 406.28, ALogP 3.42, HBA 5, HBD 2, PSA 71.95, QED 0.55
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Br)s1
InChIKey: GWNFRNHSIOCVTB-AWNIVKPZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.24, ALogP 3.53, HBA 7, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): BrC(/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)=C/c1ccccc1
InChIKey: VOIWWGCVDFCTAW-RTMICUHXSA-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 474.36, ALogP 2.38, HBA 9, HBD 1, PSA 88, QED 0.5
Compound (SMILES): Nc1ncc(Br)cc1/N=C/c1ccccc1
InChIKey: OZFHWELCBWFVEW-VIZOYTHASA-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.14, ALogP 3.18, HBA 3, HBD 1, PSA 51.27, QED 0.86
Compound (SMILES): O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: ZRVMZPVOANAZBN-LGJNPRDNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.65, ALogP 5.71, HBA 7, HBD 2, PSA 83.03, QED 0.17
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccnn2C)cc1
InChIKey: YZEAWTCFGWWWMH-XNTDXEJSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.32, ALogP 1.25, HBA 5, HBD 1, PSA 62.52, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21
InChIKey: FNSKGQBRWYUMKF-ZPHPHTNESA-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 430.49, ALogP 2.24, HBA 7, HBD 0, PSA 84.64, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)ccc1O
InChIKey: BJBLYGIADFZCDK-BUVRLJJBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 4.05, HBA 5, HBD 2, PSA 75.85, QED 0.39
Compound (SMILES): C=CCn1c(SC/C(O)=C(/C#N)C(C)=N)nc2sc(CC)cc2c1=O
InChIKey: PSYIMYGHEYNDII-UZVMZPRTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.49, ALogP 3.67, HBA 8, HBD 2, PSA 102.76, QED 0.19
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: DODPAVZXQRAXJO-VCHYOVAHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2779 nM (pChEMBL 5.559999942779541)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccc(C)c(/C=N/Nc2nc3ccccc3c(=O)n2O)c1
InChIKey: IUDQGBJMAKMHPJ-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 2.7, HBA 6, HBD 2, PSA 79.51, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GDMCLJAXLQBOAD-MFKUBSTISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.95, ALogP 4.04, HBA 7, HBD 1, PSA 103.29, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccccc2)cc1
InChIKey: QYZZOCOHHAVYOX-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.33, ALogP 1.78, HBA 4, HBD 2, PSA 84.55, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O
InChIKey: DTKZRUGSXJZQAU-FRKPEAEDSA-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 298.25, ALogP 1.43, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CC1CCCC/C1=N\NC(=S)Nc1cccnc1
InChIKey: NHVYAUFVPXWPCM-FOWTUZBSSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 262.38, ALogP 2.93, HBA 3, HBD 2, PSA 49.31, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2C[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)no1
InChIKey: WAUUXAYOICYQOF-QGFMHUBQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.49, ALogP 4.52, HBA 4, HBD 0, PSA 55.57, QED 0.78
Compound (SMILES): Cc1ccc(COc2ccc(Br)cc2/C=N/O)cc1
InChIKey: FQMYXPDAYYKMCF-RQZCQDPDSA-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 320.19, ALogP 4.14, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC1c1ccccc1
InChIKey: QFXRPRZJDAYKGA-MHWRWJLKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.29, ALogP 2.53, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C)C
InChIKey: UCJDTZKHMOZKQF-GXDHUFHOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 3.58, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=N/C1CCCCC1
InChIKey: YFJHKTJYZYSPQI-ZNTNEXAZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.44, ALogP 5.69, HBA 2, HBD 0, PSA 25.25, QED 0.44
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: XURBPLSXWVWJBB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.47, ALogP 6.99, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): COc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1
InChIKey: QZKHOMCEQNDZDU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.52, ALogP 5.95, HBA 5, HBD 1, PSA 59.93, QED 0.41
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccsc2n1
InChIKey: CJISLJYTJLNPMT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.58, ALogP 7.16, HBA 5, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CNC2
InChIKey: SAZGHJZILRCDKD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.55, ALogP 5.54, HBA 5, HBD 2, PSA 62.73, QED 0.43
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CN(c2cccnc2)C1
InChIKey: JGXLDSUKBYSMGK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 373.5, ALogP 4.52, HBA 5, HBD 1, PSA 53.94, QED 0.69
Compound (SMILES): CC(C)c1ccccc1-c1ncc(N)c(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: SZMHCJBFPGPDTJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.51, ALogP 5.52, HBA 5, HBD 2, PSA 76.72, QED 0.45
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2sccc2n1
InChIKey: NNCIGEGVIIXSMD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.58, ALogP 7.16, HBA 5, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): FC(F)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: VXFYLSFCGIVYMH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.48, ALogP 6.91, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): Brc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: ZYMZUOXPYVPRDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.37, ALogP 6.73, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): Cc1cnc(-c2ccccc2C(F)F)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: FTVAQPNJOHGXJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.41, ALogP 4.58, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1
InChIKey: BCGFWIIBNQKEOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.59, ALogP 6.66, HBA 5, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(N[C@H]3CC[C@H](N(C)C)CC3)nc3c2ncn3C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: VHNVOCMDGVYEFO-APKPHLMVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 462.6, ALogP 4.56, HBA 8, HBD 3, PSA 100, QED 0.42
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCC(=O)NC4CCC(C)CC4)c(=S)[nH]c3c2c1
InChIKey: OGMDUKPHWLUUOH-UHFFFAOYSA-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 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.56, ALogP 4.02, HBA 5, HBD 3, PSA 91.91, QED 0.52
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCC(=O)NC4CCC(C)CC4)c(=S)[nH]c3c2c1
InChIKey: OGMDUKPHWLUUOH-UHFFFAOYSA-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 = 38070 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.56, ALogP 4.02, HBA 5, HBD 3, PSA 91.91, QED 0.52
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: FCHRLPPUNQKKMO-FBCYGCLPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.25, ALogP 3.24, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)s1
InChIKey: ZQRSIOPIXLOGBQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 399.44, ALogP 6.3, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: GWEFBKPRECSSMF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.39, ALogP 5.66, HBA 5, HBD 1, PSA 56.27, QED 0.46