lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)cc1
InChIKey: OSYQOZHXJKCMLB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8313 nM (pChEMBL 5.079999923706055)
Descriptors: MW 390.49, ALogP 3.53, HBA 5, HBD 1, PSA 66.71, QED 0.74
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCC(Cc2ccccc2)CC1
InChIKey: YRQUORNRVFWFSZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 457.58, ALogP 3.11, HBA 6, HBD 1, PSA 71.64, QED 0.41
Compound (SMILES): O=C1C(F)=CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1n1cc(F)c(=O)[nH]c1=O
InChIKey: JHTZZJGCWZYBMV-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 516.5, ALogP 4, HBA 6, HBD 1, PSA 90.39, QED 0.38
Compound (SMILES): CC(C)[C@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: OFNPIDSWPNQWQB-IEFDIXSJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 7155 nM (pChEMBL 5.139999866485596)
Descriptors: MW 674.77, ALogP 6.43, HBA 5, HBD 2, PSA 75.19, QED 0.22
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2Cc1ccccc1
InChIKey: KHTLNGFUSVKKLF-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 382.41, ALogP 2.25, HBA 10, HBD 1, PSA 130.58, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: SZULYFBYFJPCOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.46, ALogP 5.51, HBA 5, HBD 2, PSA 93.19, QED 0.37
Compound (SMILES): Cc1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIKey: GOTAIPBZIBLSEC-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.55, ALogP 4.95, HBA 5, HBD 0, PSA 45.4, QED 0.44
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Br)cc1
InChIKey: OSMQSYGTMQDQRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 345.2, ALogP 4.23, HBA 3, HBD 3, PSA 69.14, QED 0.65
Compound (SMILES): CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIKey: HGHNAKNNRBBBMY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 402.5, ALogP 3.16, HBA 8, HBD 1, PSA 78.27, QED 0.61
Compound (SMILES): Cn1cncc1C#Cc1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc12
InChIKey: MWRMPXRWKBIADM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 8839 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.51, ALogP 4.11, HBA 5, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=S(=O)(NC(=S)c1ccccc1)c1ccccc1
InChIKey: NHRGJCJTJXYGDA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.37, ALogP 2.34, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCOCC1
InChIKey: PLDXSORGWTXIPN-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 376.48, ALogP 1.29, HBA 6, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): O=C(CCSCCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1
InChIKey: FMVOKYHMOJAAIR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.49, ALogP 2.8, HBA 5, HBD 2, PSA 82.92, QED 0.38
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIKey: QSVXUEDOEFTFKD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 278.07 nM (pChEMBL 6.556000232696533)
Descriptors: MW 291.37, ALogP 3.05, HBA 5, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: GBBFDWPPCQLGGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)(C)CCN1CC2CCC(NC(=O)c3cc(Cl)cc(Cl)c3)C2C1
InChIKey: CQYPPZZPYNNPJM-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 Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.36, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CCCC2CCCCC2)cc1
InChIKey: JSAIIDDHRBZSDB-DEOSSOPVSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.56, ALogP 5.74, HBA 3, HBD 1, PSA 27.63, QED 0.67
Compound (SMILES): COc1cccc(-n2cnnn2)c1
InChIKey: MDTADZVGCMQTQW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.18, ALogP 0.67, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCC1
InChIKey: UHKZHRFPDVYNNS-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2228 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 411.34, ALogP 5.48, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
InChIKey: QUZXWQMDELKGNV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.58, ALogP 3.19, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nsnc2c1)N1CCN(c2ccncc2)CC1
InChIKey: BLDXPGPBSPQNCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 1.1, HBA 8, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2ccc3c(c2)OCO3)n1
InChIKey: ZAMFIUHZNDCNOD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.27, HBA 6, HBD 0, PSA 72.21, QED 0.63
Compound (SMILES): O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1ccc(F)cc1
InChIKey: RNUFEVAXPLVMNF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  909.72 nM (pChEMBL 6.040999889373779)
Descriptors: MW 449.53, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.61
Compound (SMILES): COc1ccc(CN([C@H](CO)CC(C)C)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)CC(C)C)cc1
InChIKey: DLXJQCWKXYFUBB-UIOOFZCWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69493 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 506.71, ALogP 4.06, HBA 5, HBD 2, PSA 90.31, QED 0.38
Compound (SMILES): c1ccc(P(c2ccccc2)c2ccccn2)cc1
InChIKey: SVABQOITNJTVNJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 263.28, ALogP 2.84, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: RFIVTCCOIOUDON-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): C=CCNc1nc(SC)nc2ccsc12
InChIKey: SSGOTSODPASPPU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1734.84 nM (pChEMBL 5.761000156402588)
Descriptors: MW 237.35, ALogP 3.01, HBA 5, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): Cc1nc(O)nc(S)c1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: GUDKTWQGSYUHEI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.2, ALogP 3.34, HBA 5, HBD 3, PSA 75.11, QED 0.58
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1.Cl
InChIKey: YMTGJMQQPHGQSU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92447 nM (pChEMBL 4.033999919891357)
Descriptors: MW 343.43, ALogP 1.65, HBA 6, HBD 1, PSA 58.06, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c(OC)c1
InChIKey: ZUAAACBIEWKSNS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 504.59, ALogP 1.99, HBA 9, HBD 1, PSA 93.34, QED 0.35
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1nc[nH]n1
InChIKey: SQNHLCIIYGJLII-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 268.28, ALogP 1.98, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Nc1ccc2c(c1)C(=NO)c1ccccc1-2
InChIKey: RDXYSYYKBYOZFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
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 = 39925 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 2.48, HBA 3, HBD 2, PSA 58.61, QED 0.34
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: XIGZCYHYNKDXDN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccc(-c2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cn1
InChIKey: DICBBKQWBAOSPX-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9218 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.48, ALogP 5.07, HBA 6, HBD 0, PSA 47.73, QED 0.49
Compound (SMILES): CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C
InChIKey: JUNVWGHSLSEQOU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.82, ALogP 3.63, HBA 5, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: XNGICTQUMWBJBN-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2sccc23)cc1
InChIKey: QHADADQWNHONKB-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 429.53, ALogP 2.57, HBA 9, HBD 0, PSA 89.69, QED 0.49
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1ccc(C(F)(F)F)cc1)CC2
InChIKey: BLBCSIGPOQVMIW-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 325.36, ALogP 4.22, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1
InChIKey: BEZYNOQAXDYYLC-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  25850 nM (pChEMBL 4.5879998207092285)
Descriptors: MW 293.41, ALogP 2.86, HBA 3, HBD 2, PSA 55.28, QED 0.84
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NCc1cccnc1
InChIKey: JDBYILINKOTBAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
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 = 14257 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.71, ALogP 2.35, HBA 5, HBD 2, PSA 111.15, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)n(-c2ccccc2)n1
InChIKey: VYCBCDICGFYGPS-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.38, ALogP 3.45, HBA 5, HBD 1, PSA 68.51, QED 0.77
Compound (SMILES): COc1ccc(C2CC(=O)CC(=O)C2n2cncn2)cc1
InChIKey: ASHLVRCHSPFZHC-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 285.3, ALogP 1.54, HBA 6, HBD 0, PSA 74.08, QED 0.8
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc3c[nH]nc3c2)ccc1Br
InChIKey: KBTFHIYGRITGBN-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 14530 nM (pChEMBL 4.840000152587891)
Descriptors: MW 396.22, ALogP 2.82, HBA 4, HBD 3, PSA 112.15, QED 0.63
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DCYIZAWNXFDTJT-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.91, ALogP 4.51, HBA 5, HBD 1, PSA 68.17, QED 0.53
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12
InChIKey: KGMHUQFANVKPAU-ZVHZXABRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.52, ALogP 4.64, HBA 7, HBD 3, PSA 138.72, QED 0.19
Compound (SMILES): CCc1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: BVTCFYPRXBZNQV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCC(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(OC)cc2[n+]1C
InChIKey: BOFHDMZYLSGIHY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 852.88 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.62, ALogP 4.45, HBA 7, HBD 0, PSA 86.69, QED 0.34
Compound (SMILES): CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIKey: QJEQNMXYYQUOAY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  15380 nM (pChEMBL 4.813000202178955)
Descriptors: MW 304.81, ALogP 3.45, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: KKICYQSUIQOVQL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 83430 nM (pChEMBL 4.079999923706055)
Descriptors: MW 329.36, ALogP 4.38, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(C)C)C(=N)N1CCCC1CCCC1
InChIKey: GBIVFJZHTBWWJK-JURZQKOZSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 543.89, ALogP 5.46, HBA 5, HBD 2, PSA 75.19, QED 0.3
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)CSc3c(Cl)cccc3Cl)oc(C)c12
InChIKey: RHENKFLPQKKTPG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.27, ALogP 4.58, HBA 6, HBD 2, PSA 88.25, QED 0.63
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: ADDCSLGAZPGRHH-GZXHTMMISA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 674.77, ALogP 6.57, HBA 5, HBD 2, PSA 75.19, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2Br)=NO1
InChIKey: LBNCBMFXKHLLFM-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.79, ALogP 6.57, HBA 4, HBD 0, PSA 34.48, QED 0.45
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: ZVEYVJHSYHNOSH-OZIPUQOZSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640.75, ALogP 6.38, HBA 5, HBD 2, PSA 75.19, QED 0.25
Compound (SMILES): CCOc1cccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1
InChIKey: ZUZFRRLHFNCQKQ-FMIVXFBMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: PUBCHEM_BIOASSAY: Late stage assay provider counterscreen for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg): Luminescence-based cell-based dose response assay for partial agonists of the peroxisome proliferator-activated receptor alpha (PPARA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1051, AID1300, AID1319, AID1679, AID1808, AID504446, AID504447, AID504452, AID504453, AID631]
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 337.42, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): C=CCC(C)(NCc1ccccc1)c1ccco1.Cl
InChIKey: ICSJHKPQBOCXIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 241.33, ALogP 3.86, HBA 2, HBD 1, PSA 25.17, QED 0.78
Compound (SMILES): COc1ccc(OC)c(C2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)c1
InChIKey: MAPCGPXHRYCHSI-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 = 6038 nM (pChEMBL 5.21999979019165)
Descriptors: MW 396.44, ALogP 3.42, HBA 5, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: BYKADBZNNIYWOH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.47, ALogP 2.83, HBA 7, HBD 2, PSA 105.39, QED 0.5
Compound (SMILES): COc1cc(C(N)=O)cc(Cl)c1OC
InChIKey: GUIKIHAKNSUDTK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.64, ALogP 1.46, HBA 3, HBD 1, PSA 61.55, QED 0.83
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccccc1
InChIKey: FCFUGDBMTVTJEZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 544.52, ALogP 4.57, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)CS1
InChIKey: LFEOZFKTTRVPLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.71, ALogP 5.42, HBA 7, HBD 1, PSA 63.99, QED 0.28
Compound (SMILES): CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: FSNQRQDYGNNDFH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.42, ALogP 2.65, HBA 4, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): O=c1/c(=C\c2cccn2-c2ccccc2)sc2nc3ccccc3n12
InChIKey: XDJMEYYASIYPFR-QGOAFFKASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 3.25, HBA 5, HBD 0, PSA 39.3, QED 0.49
Compound (SMILES): O=C1CCC(C(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)N1
InChIKey: DEVFVYMIUVABMX-SILNSSARSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP 3.63, HBA 5, HBD 1, PSA 88.07, QED 0.69
Compound (SMILES): O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: XZGRFXMRKPBHKO-OUBDPLNNSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  7160 nM (pChEMBL 5.144999980926514)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): O=C1C(=C(I)I)c2ccccc2-c2ccccc21
InChIKey: XROGIZCTZXHJRQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  29020 nM (pChEMBL 4.5370001792907715)
Descriptors: MW 458.04, ALogP 5.09, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CCCCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIKey: BYDTYPFJYXYPSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.31, ALogP 3.8, HBA 5, HBD 1, PSA 98.31, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccc2ncccc12)c1cccc(C(F)(F)F)c1
InChIKey: KWAWBZDBLQPUIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 352.34, ALogP 4.05, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1ccccc1Cl
InChIKey: ZNZUEZPEENSBTP-YFHOEESVSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.74, ALogP 2.63, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIKey: RTZSXVPSETUDMY-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 384.39, ALogP 3.94, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCc1c(C)noc1C
InChIKey: KULSPIORNAEPTD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 391.49, ALogP 3.02, HBA 6, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1
InChIKey: NEMXTKKVPVIGJZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  14058 nM (pChEMBL 4.8520002365112305)
Descriptors: MW 395.46, ALogP 2.62, HBA 6, HBD 1, PSA 109.62, QED 0.6
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c[nH]c12
InChIKey: FACZWLJAJAWKCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67525 nM (pChEMBL 4.171000003814697)
Descriptors: MW 367.45, ALogP 3.51, HBA 3, HBD 1, PSA 73.48, QED 0.66
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3ccccc3Cl)cc2N1
InChIKey: DEVZQOCGVWQYMI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.74, ALogP 2.71, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): CCCN1C2=NCCCN2c2ccccc21.Cl
InChIKey: RBOUEOQNGRCAFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.3, ALogP 2.48, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: ZVGZXOHQIINXMB-FYQCMVGJSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 602.75, ALogP 3.69, HBA 7, HBD 3, PSA 137.51, QED 0.4
Compound (SMILES): O=c1c2ccccc2sn1-c1nc2ccc(SC(F)F)cc2s1
InChIKey: ZLPOPTLOZQTOAC-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 4.98, HBA 6, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1
InChIKey: QQOOBAZCKTUZIK-RVDMUPIBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 277.33, ALogP 3.19, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): CC(C)=C1C2CCC1C(C(=O)NCCc1ccccc1)C2C(=O)O
InChIKey: VKJPCRZEILVIRZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 189.12 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.42, ALogP 3.04, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)n1
InChIKey: KCIPBSPIPRINJT-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 388.23, ALogP 3, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: IPBKDYICPYMVMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 422.54, ALogP 4.53, HBA 8, HBD 0, PSA 69.9, QED 0.32
Compound (SMILES): Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: LNEWNMFMWDBAKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 304.36, ALogP 2.38, HBA 6, HBD 3, PSA 108.77, QED 0.49
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIKey: RSQCCYLFDYRIEJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 3.64, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIKey: FAWYIQXHIRKEBJ-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 26893 nM (pChEMBL 4.570000171661377)
Descriptors: MW 491.57, ALogP 3.44, HBA 6, HBD 3, PSA 109.52, QED 0.29
Compound (SMILES): CCn1ncc(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: AWGRCCCILXISOE-VULFUBBASA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.53, ALogP 4.6, HBA 5, HBD 1, PSA 64.21, QED 0.37
Compound (SMILES): c1ccc(-c2ccc(-c3ccncn3)cc2)cc1
InChIKey: QAHGDOUMCYILBM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 79030 nM (pChEMBL 4.099999904632568)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: VLUFRIZFMZCWCB-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.77, ALogP 4.41, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc([N+](=O)[O-])o1
InChIKey: JCQLVWVLAIHTGL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8545 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.26, ALogP 1.61, HBA 7, HBD 1, PSA 116.2, QED 0.51
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCC(c1cccnc1)N(C)C
InChIKey: GZLNTICPYRNIOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 342.51, ALogP 3.76, HBA 3, HBD 2, PSA 40.52, QED 0.48
Compound (SMILES): O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
InChIKey: GROJNADPOMHDCI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 224.17, ALogP 0.08, HBA 4, HBD 3, PSA 111.9, QED 0.67