lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F
InChIKey: GNBPNTUUKIHSOK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.3, ALogP 1.59, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C(C)C)C2
InChIKey: BBGBEKIWIWQGAB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.56, ALogP 5.14, HBA 5, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2
InChIKey: CVNXCGJIBSEPDP-DFXHWTJYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 638.74, ALogP 2.7, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): COc1cc(N)c2ncccc2c1Br
InChIKey: PXAZBIOPHFDNJJ-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 = 13080 nM (pChEMBL 4.880000114440918)
Descriptors: MW 253.1, ALogP 2.59, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)CSc2n[nH]c(N)n2)c(C#N)c1C
InChIKey: OXCUVJKFSGXLHZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.39, ALogP 1.67, HBA 7, HBD 3, PSA 120.48, QED 0.74
Compound (SMILES): CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12.Cl
InChIKey: WZKPVUJVPQLZRU-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 1.92, HBA 4, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(S)nc1C
InChIKey: OHKNSXMQSNDXAI-UHFFFAOYSA-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 = 18201 nM (pChEMBL 4.739999771118164)
Descriptors: MW 203.29, ALogP 1.92, HBA 5, HBD 1, PSA 39.19, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC(c2ccco2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: XXNBRJIXWKVRNA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.84, ALogP 5.01, HBA 4, HBD 2, PSA 75.36, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)NNC(=O)c2ccccc2)c1OC
InChIKey: ZHIHXHAFDZVJMZ-VAWYXSNFSA-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 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 326.35, ALogP 2.18, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c(C)c1C(C)=O
InChIKey: ZGVWSVFTHXPBIK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.37, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): O=C1C=C(C2OC(CO)C(O)C2O)C(=O)N1
InChIKey: FFLUMYXAPXARJP-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 229.19, ALogP -2.95, HBA 6, HBD 4, PSA 116.09, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C1CCCO1
InChIKey: GFJQWEYFAILDIK-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 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.28, ALogP 0.94, HBA 4, HBD 3, PSA 78.79, QED 0.7
Compound (SMILES): COc1cc(N)c2ncccc2c1SC
InChIKey: REILYLRJGBQSOT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 220.3, ALogP 2.55, HBA 4, HBD 1, PSA 48.14, QED 0.62
Compound (SMILES): CN(C)CC(O)c1ccc(C=Cc2ccc(Cl)cc2)cc1
InChIKey: KBGPTRHFMZERIT-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 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 301.82, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GTVVRZMRZUOEHU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.51, ALogP 2.93, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc4c(c3)CCCC4)c2=O)cc1
InChIKey: XFNRZTVDFYQYPZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.85, ALogP 4.57, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1
InChIKey: QNIFPONIZUCPIS-ZEQRLZLVSA-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  48290 nM (pChEMBL 4.315999984741211)
Descriptors: MW 502.42, ALogP 6.19, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1
InChIKey: ALQIDMVFWAXRGU-UHFFFAOYSA-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  47060 nM (pChEMBL 4.327000141143799)
Descriptors: MW 417.51, ALogP 1.72, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCCN1CCCC1
InChIKey: XUMSWZIYYRLHSP-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  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 443.55, ALogP 3, HBA 6, HBD 1, PSA 72.16, QED 0.43
Compound (SMILES): NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: CJKNQBNATQVWOJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.79, ALogP 1.3, HBA 4, HBD 4, PSA 126.21, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccno1
InChIKey: VJPYKJWBSKLGCW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 4629 nM (pChEMBL 5.329999923706055)
Descriptors: MW 203.2, ALogP 2.32, HBA 3, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QMFNGHGCMKMXOK-ZMOGYAJESA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.43, ALogP 3.09, HBA 8, HBD 3, PSA 152.39, QED 0.25
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIKey: UANOKLOUIMIIFX-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  15708 nM (pChEMBL 4.803999900817871)
Descriptors: MW 373.46, ALogP 3.01, HBA 6, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc4c3CCCC4)c2=O)cc1
InChIKey: JWGSOGSDSRIDSJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.85, ALogP 4.57, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): COc1ccc(N=C2C(=S)N(c3ccc(OC)cc3)C(=NS(=O)(=O)c3ccccc3)N2c2ccccc2)cc1
InChIKey: PYNABEMCRVERKY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule 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 556.67, ALogP 5.83, HBA 6, HBD 0, PSA 83.8, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GIMZRDJNKAVVGW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.39, ALogP 5.06, HBA 6, HBD 2, PSA 106.33, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2)ccc1Cl
InChIKey: YVDDPVSILVXDGQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.91, ALogP 6.35, HBA 5, HBD 0, PSA 43.6, QED 0.31
Compound (SMILES): COc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC
InChIKey: CTDHVIJMNJECKF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 6411 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.39, ALogP 3.95, HBA 5, HBD 1, PSA 74.69, QED 0.33
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1
InChIKey: OHHANFDQXBLKIW-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  12977 nM (pChEMBL 4.88700008392334)
Descriptors: MW 308.48, ALogP 2.86, HBA 4, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: LGHZQDQDUVHUIM-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 363.35, ALogP 4.05, HBA 5, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): COc1ccc(C2Nc3ccc(O)cc3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: QOGZRZNDVJVZAU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 523.59, ALogP 5.7, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccccc3OCC)C2)cc1OCC
InChIKey: HWNSJSNISLQGHU-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 17303 nM (pChEMBL 4.760000228881836)
Descriptors: MW 440.54, ALogP 3.59, HBA 5, HBD 1, PSA 77.1, QED 0.58
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: KGRWKIHBWPXUHQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 3527 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.41, ALogP 4.09, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: CDRGKAWBFHOCBD-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 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.56, ALogP 1.94, HBA 6, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)n1nnc2ccccc21
InChIKey: XKJPYUYSROHYIL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  973.46 nM (pChEMBL 6.01200008392334)
Descriptors: MW 366.38, ALogP 3.37, HBA 7, HBD 0, PSA 78.49, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CCC2=O)c(Cl)c1)c1ccccn1
InChIKey: DTEGRUAPSAGDIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  6890 nM (pChEMBL 5.1620001792907715)
Descriptors: MW 329.74, ALogP 2.64, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: KMYIPFFIJSWKOE-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 365.72, ALogP 3.69, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4cc(C)oc4C(F)(F)F)c2C3=O)cc1OC
InChIKey: NYKRTEXSTJEQLZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89186 nM (pChEMBL 4.050000190734863)
Descriptors: MW 585.56, ALogP 5.6, HBA 7, HBD 1, PSA 111.91, QED 0.28
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIKey: QICPDIHHBVPZKN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 2.34, HBA 7, HBD 2, PSA 119.65, QED 0.68
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1
InChIKey: MVOPGFFBYMKIJP-IETREUFLSA-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 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 898.09, ALogP -1.91, HBA 22, HBD 6, PSA 305.43, QED 0.04
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)CCC2
InChIKey: KKSURCWZDMJLHO-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 315.76, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): COc1cccc(CN2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: MLPFHJZTZFSRFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 1.86, HBA 5, HBD 2, PSA 87.9, QED 0.71
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4)n(Cc4ccco4)c3nc12
InChIKey: YXHKFUOUWIEEHN-SLMZUGIISA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 7952 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.44, ALogP 3.21, HBA 7, HBD 0, PSA 105.66, QED 0.4
Compound (SMILES): O=C1CC(c2nc(-c3ccccc3)no2)CN1c1ccccc1
InChIKey: JUZADFGLEUTGPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.34, ALogP 3.26, HBA 4, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MOYWWOZMMWATFP-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LBIFDVNEGZHVAM-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 351.41, ALogP 1.99, HBA 6, HBD 2, PSA 92.25, QED 0.71
Compound (SMILES): Cc1cc(C)cc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)c1
InChIKey: MOVLBAUYQNSOKS-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.45, ALogP 3.14, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): COc1ccc2cc(CO)c3cc(OC)c(OC)cc3c2c1
InChIKey: CNBZGBOFLYDSPU-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 = 9016 nM (pChEMBL 5.039999961853027)
Descriptors: MW 298.34, ALogP 3.51, HBA 4, HBD 1, PSA 47.92, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2=NCCS2)cc1
InChIKey: LGZLXEKMLHPFFB-ZDUSSCGKSA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.47, ALogP 1.07, HBA 6, HBD 1, PSA 88.07, QED 0.86
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2F)c2ccccc21
InChIKey: VOFVBPJJIUQIGW-FXBPSFAMSA-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 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 311.36, ALogP 3.79, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)C1CC=CC(OC(C)=O)C1C2=O
InChIKey: NPMJTXFWZBYDJF-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 328.32, ALogP 2.11, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): Cc1cc(O)c2c(n1)c(C)cc1[nH]c(C)c(C)c12
InChIKey: XYRVDOUCGIPOKS-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 42350 nM (pChEMBL 4.369999885559082)
Descriptors: MW 240.31, ALogP 3.66, HBA 2, HBD 2, PSA 48.91, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: LPOWMGHPBUAXGD-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 484.67, ALogP 3.67, HBA 5, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): COc1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O.Cl
InChIKey: PGNGFTXJDPTGCN-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 304.37, ALogP 2.78, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: TYPNMGOVFQIUNI-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 4.1, HBA 2, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GXXDIADJIXDQTB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67035 nM (pChEMBL 4.173999786376953)
Descriptors: MW 441.44, ALogP 2.3, HBA 8, HBD 0, PSA 122.3, QED 0.51
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)ccc1O
InChIKey: PXPZPGMYQSIVAG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.34, ALogP 4.02, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccccc1
InChIKey: ZVGKSRYCAMAYDG-KGLIPLIRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7353 nM (pChEMBL 5.130000114440918)
Descriptors: MW 275.35, ALogP 2.24, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NCCN1CCOCC1
InChIKey: GCISJUVCMZZIPT-AATRIKPKSA-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 294.78, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1
InChIKey: LTYZBYSGJAJZMU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 465.35, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): NC1=NC[C@H](Cc2ccccc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GZHIEIMWGIISKF-KRWDZBQOSA-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 415.38, ALogP 4.51, HBA 3, HBD 1, PSA 41.62, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1Cl
InChIKey: IHWSHMFCJBGMIW-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  2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.17, ALogP 3.1, HBA 5, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): CN(C)C(=C(C#N)C#N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BQKIPQPZNMJYLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.25, ALogP 2.94, HBA 5, HBD 0, PSA 57.3, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCO3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: NDZDTDOQWRSSOX-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 386.52, ALogP 2.71, HBA 6, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIKey: ONCPXAIQMRPHQX-MPCXXSGUSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 657.86, ALogP 4.93, HBA 6, HBD 2, PSA 111.12, QED 0.28
Compound (SMILES): CNc1cccnc1C=NNC(N)=S
InChIKey: PRSZSMVFSUELRT-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 7971 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.28, ALogP 0.29, HBA 4, HBD 3, PSA 75.33, QED 0.38
Compound (SMILES): Cc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XAMRLRRVKVMWDN-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 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.28, ALogP 3, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CC(C)c1ccc(OCC(=O)Nc2nnc[nH]2)c(Br)c1
InChIKey: IYWWNVRQYKVMFG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.19, ALogP 2.71, HBA 4, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: DDOZONCQZRKYCR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 462.53, ALogP 2.12, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1
InChIKey: MDKXJSRJJLEHAA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: YABUAIOJPKDZME-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.7, ALogP 6.11, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2cccc(NC(C)=O)c2)NC(=O)NC1C
InChIKey: GPVWOAKOYKOVGZ-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 = 8479 nM (pChEMBL 5.070000171661377)
Descriptors: MW 375.38, ALogP 1.32, HBA 6, HBD 3, PSA 122.83, QED 0.64
Compound (SMILES): Cc1ccc(CC2(OCCN(C)C)CCC(C(C)(C)C)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZQRALAUDFDVDAR-WLHGVMLRSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39853 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.54, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: YTDFSDPAYZLWFT-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 364.5, ALogP 4.74, HBA 6, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCCn2nc(C)cc2C)no1
InChIKey: NXCKTYJODHXUNG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 386.48, ALogP 3.22, HBA 7, HBD 1, PSA 82.18, QED 0.6
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1ccccc1)C2.[Br-]
InChIKey: JIXCGVJVBPXRHT-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 260.36, ALogP 2.61, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)Cc1ccccc1
InChIKey: GPXQTGOIKSIXDF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 479.65, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): COc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIKey: KXNYFAVLOBTYIB-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 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)C(C)C
InChIKey: ROIZWNWSZNFMGO-FQEVSTJZSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 28274 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.47, ALogP 3.36, HBA 8, HBD 1, PSA 126.23, QED 0.34
Compound (SMILES): Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccco4)CC3=O)n2)cc1
InChIKey: HQVJKRHKHCOSOC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 12874 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.43, ALogP 2.57, HBA 7, HBD 2, PSA 101.46, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)SC/C=C/CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MMBKGPMCUOXQRM-ONEGZZNKSA-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 428.62, ALogP 4.4, HBA 6, HBD 0, PSA 68.28, QED 0.46
Compound (SMILES): CC(=NNC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1
InChIKey: ZGAVNXQAROBPJG-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  1656 nM (pChEMBL 5.781000137329102)
Descriptors: MW 359.54, ALogP 3.02, HBA 4, HBD 1, PSA 43.76, QED 0.39
Compound (SMILES): CSc1ccccc1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIKey: VXTNZIGEFBFARF-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 364.83, ALogP 4.33, HBA 4, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NCc3ccccn3)C2)c1
InChIKey: CUTKXPZNBLHZGH-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 311.34, ALogP 1.9, HBA 5, HBD 1, PSA 72.81, QED 0.92
Compound (SMILES): Cc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1
InChIKey: SKKMURHUNFVROZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 276.72, ALogP 3.63, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): NC[C@H](Cc1ccccc1)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LXMZGCTUXUTLEC-KRWDZBQOSA-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 390.37, ALogP 4.43, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)Cc2ccc(F)cc2)n1
InChIKey: OQRLBTPKVSUOAX-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 341.35, ALogP 2.31, HBA 6, HBD 2, PSA 92.93, QED 0.76