lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(F)cc3F)c2=O)cc1
InChIKey: LSHVPYYQPZKOLY-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 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 348.74, ALogP 4.26, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)n2)cc1
InChIKey: PLKUYFLKWJFBTD-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 519.61, ALogP 4.83, HBA 10, HBD 1, PSA 99.87, QED 0.32
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(I)c1OCC(=O)O
InChIKey: PFYPXVPUAPYLDT-MHWRWJLKSA-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 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.34, ALogP 4.04, HBA 6, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccc(Br)cc1
InChIKey: AZXCXDZLLRZTNC-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 623.41, ALogP 5.33, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3ccccc3)cc21
InChIKey: DLBBPBWOXOQGKW-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.45, ALogP 3.12, HBA 5, HBD 1, PSA 59.27, QED 0.78
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1cccc(F)c1
InChIKey: ZLNBHGSMIHAJQL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: IDGBGOXVJYZUAC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3876 nM (pChEMBL 5.409999847412109)
Descriptors: MW 284.32, ALogP 2.52, HBA 5, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: CUGBMLDXYRWSMY-WENCSYSZSA-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 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 567.71, ALogP 4.2, HBA 7, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIKey: RRILKACDATXKOV-UHFFFAOYSA-M
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  9360 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 380.43, ALogP 4.04, HBA 3, HBD 0, PSA 51.43, QED 0.27
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cnccn1
InChIKey: HCNCHPUSRLRNJS-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): Cc1nc2c(O)c3c(c(O)c2nc1C)C1C=CC3CC1
InChIKey: GMUBHLSDGMVJMG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.32, ALogP 3.19, HBA 4, HBD 2, PSA 66.24, QED 0.57
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: QNBBKYPQBIZUAK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCCN1CCOCC1)C(=O)CO2
InChIKey: LLLOUXCOFZXEGT-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.42, ALogP 0.56, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)c1ccc(C(=O)O)cc1
InChIKey: DNBJCUWLSQPWNP-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)O)o4)cc23)o1
InChIKey: YEJQKCNMELQRPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 349.35, ALogP 4.1, HBA 6, HBD 2, PSA 101.39, QED 0.56
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: SUOMPPQLAHWIBL-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.56, ALogP 2.83, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): COc1cccc(/C=C2/CCC(CN(C)C)C2=O)c1.Cl
InChIKey: ZSAVQJDANLEEPS-CHHCPSLASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4551 nM (pChEMBL 5.340000152587891)
Descriptors: MW 259.35, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: VWIZNPJZEWNYFM-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 339.36, ALogP 2.25, HBA 7, HBD 2, PSA 102.16, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: ZZZCFNBBQNVYLT-YBFXNURJSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)nn(CC#N)c2n1
InChIKey: AGNYBDJTTMPFHC-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 251.29, ALogP 2.36, HBA 5, HBD 0, PSA 59.43, QED 0.7
Compound (SMILES): Cc1cc(NCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1
InChIKey: SERWLEHIUCZSFH-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 502.58, ALogP 6.69, HBA 8, HBD 2, PSA 136.12, QED 0.12
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1.Cl
InChIKey: VWBINDIEQKUENH-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.18, ALogP 2.35, HBA 5, HBD 1, PSA 68.53, QED 0.86
Compound (SMILES): CC(=O)OCc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: WGQCHHLOMTXLDZ-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.87, ALogP 4.86, HBA 6, HBD 0, PSA 70.42, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: PSZLKSUSQJZDNB-DARPEHSRSA-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.54, ALogP 3.23, HBA 5, HBD 1, PSA 109.74, QED 0.62
Compound (SMILES): OCCN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIKey: VNOOJQARAKAQEH-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  7511.37 nM (pChEMBL 5.124000072479248)
Descriptors: MW 358.44, ALogP 2.61, HBA 6, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: HEKAKRIKHWYOMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.59, ALogP 2.5, HBA 5, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2cccc(CNS(=O)(=O)c3ccc(C)cc3)c2)C(C)C)cc1
InChIKey: NZANAUYJLTXYOD-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 509.67, ALogP 4.12, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): C=C1C(=O)C23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1(O)C3
InChIKey: CAZYNLSCRWNLPJ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  46785 nM (pChEMBL 4.329999923706055)
Descriptors: MW 346.47, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XQIDVDCJAXVZOO-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 500.61, ALogP 2.71, HBA 11, HBD 1, PSA 113.04, QED 0.37
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1ccco1
InChIKey: ZBSKZZFHICILFZ-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 351.79, ALogP 4.58, HBA 4, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCC(CO)(CC3CCCCO3)CC2)c1
InChIKey: QZKSLPAYGRHXFJ-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 383.54, ALogP 3.71, HBA 5, HBD 1, PSA 50.52, QED 0.83
Compound (SMILES): C[n+]1cccc(C(=O)Nc2ccccc2)c1.[Cl-]
InChIKey: YGOWCNFPIGPKKK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 213.26, ALogP 1.76, HBA 1, HBD 1, PSA 32.98, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1ccccn1)C(c1cccnc1)N(C)C2=O
InChIKey: UHVNLURISRUHKA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.45, ALogP 3.04, HBA 6, HBD 1, PSA 93.65, QED 0.68
Compound (SMILES): Oc1ccc(C=NNc2ccccn2)c(O)c1
InChIKey: NBSWRIBXGWRHMO-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 = 16159 nM (pChEMBL 4.789999961853027)
Descriptors: MW 229.24, ALogP 1.94, HBA 5, HBD 3, PSA 77.74, QED 0.55
Compound (SMILES): S=C(NCc1ccccn1)NN=Cc1ccccn1
InChIKey: BTFYMPJMYCNLRM-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 271.35, ALogP 1.47, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: WAIRSSLZQZOAHG-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.57, ALogP 3.53, HBA 7, HBD 0, PSA 101.58, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3
InChIKey: SRGWXRXXKNMPJW-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.37, ALogP 3.84, HBA 4, HBD 1, PSA 64.4, QED 0.68
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(F)c1F
InChIKey: UKOZMUQTAPXJFT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.47, ALogP 5.16, HBA 6, HBD 0, PSA 43.6, QED 0.32
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO
InChIKey: VFDPLPRBGATNAL-QQNWGBJXSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 577.7, ALogP 4.39, HBA 5, HBD 4, PSA 120.52, QED 0.13
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: LKJVNMUZFRSIBN-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.03, ALogP 3.15, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: WXARHUFBCYJOBN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 558.54, ALogP 4.88, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CCCN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIKey: JRTLWWYENLRGAW-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 425.58, ALogP 2.32, HBA 7, HBD 0, PSA 70.39, QED 0.75
Compound (SMILES): O=C(CC(O)CCc1ccccc1)c1ccc(O)cc1
InChIKey: NNPDNNXUSPXBRO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 38430 nM (pChEMBL 4.420000076293945)
Descriptors: MW 270.33, ALogP 2.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: IFIAPTKSZFNHGW-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 401.42, ALogP -0.19, HBA 9, HBD 1, PSA 109.38, QED 0.59
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccsc1
InChIKey: OLGICPYYBLBUIZ-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 281.72, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: VOGAXCJOOQXEOM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 3.03, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccccc2)C1.[Br-]
InChIKey: USLKKRPHCVKRBA-OHAASFOQSA-M
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.52, ALogP 4.2, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CN1C(=O)/C(=N\CCO)c2c3ccccc3c(O)c3cccc1c23
InChIKey: MBKILDUWNJOMEW-JZJYNLBNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 320.35, ALogP 2.46, HBA 4, HBD 2, PSA 73.13, QED 0.71
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](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1
InChIKey: GLTRQHPLSSNSEF-DEMYFMOESA-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 981.23, ALogP -1.46, HBA 22, HBD 7, PSA 349.6, QED 0.02
Compound (SMILES): COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1OC
InChIKey: KZJJWYRFBGEUAE-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.5, ALogP 3.48, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(C1CCCCN1Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FOXGQXZERCDEII-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 477.39, ALogP 4.6, HBA 5, HBD 0, PSA 69.93, QED 0.47
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(I)cc1
InChIKey: XIFAPKOTAQWPPQ-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 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 410.24, ALogP 3.31, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1
InChIKey: BPAVQKLQOSHOPN-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
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 the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 238.29, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: GWJJCDZZMKYTJE-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 319.74, ALogP 3.23, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Clc1nss/c1=N\c1cnc2ccccc2c1
InChIKey: GZZAPNZOPKIWOV-KAMYIIQDSA-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 279.78, ALogP 3.64, HBA 5, HBD 0, PSA 38.14, QED 0.64
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: IBJNDTUDTLDLQW-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 291.31, ALogP 1.99, HBA 5, HBD 1, PSA 77.98, QED 0.78
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-VFXPICLYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): Oc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1O
InChIKey: RULJSWPQJWGXFS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.81, ALogP 3.37, HBA 7, HBD 2, PSA 83.53, QED 0.69
Compound (SMILES): O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)NCCc1ccccc1
InChIKey: XCMQCRDSEIMJRM-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 = 294.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.92, ALogP 2.71, HBA 5, HBD 2, PSA 87.63, QED 0.79
Compound (SMILES): Cc1c(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cccc1[N+](=O)[O-]
InChIKey: BDVFIDABYATYHV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 423.52, ALogP 4.96, HBA 8, HBD 0, PSA 86.74, QED 0.24
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: DZYGNYPIZNKNBW-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 458.57, ALogP 1.97, HBA 7, HBD 1, PSA 74.88, QED 0.41
Compound (SMILES): Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1
InChIKey: GRGDWLDSVPJEJU-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCCCC3)c12
InChIKey: QPOCBUQWHFOOIK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.48, ALogP 3.1, HBA 6, HBD 1, PSA 72.8, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12.Cl
InChIKey: RNYRKTWQCNSDBK-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, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67141 nM (pChEMBL 4.172999858856201)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(=O)NCCN(C)C)c1C
InChIKey: LYDVKJBWLIXPBX-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.47, ALogP 2.91, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): O=c1c2ccccc2sn1-c1ncc(Br)s1
InChIKey: WEDYSTQAQPZNLC-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 313.2, ALogP 3.27, HBA 5, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCOCC1
InChIKey: OKYKVAITRYFUOZ-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 369.43, ALogP 0.49, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): CC(C)[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: KHCKPOCUIKYIJN-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 336.5, ALogP 4.19, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
InChIKey: HJNKFKAXKWGRQL-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 = 6284 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc(OC)c1OC
InChIKey: OGEQXWNULZBVNK-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.77, ALogP 3.32, HBA 5, HBD 2, PSA 94.09, QED 0.82
Compound (SMILES): Cn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1
InChIKey: BVVDNVJWDQLKET-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 329.75, ALogP 2.08, HBA 6, HBD 1, PSA 92.3, QED 0.93
Compound (SMILES): Oc1c2ccccc2c2c3c(cccc13)N=N2
InChIKey: KRIUNPBAQZGFQA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 220.23, ALogP 4.43, HBA 3, HBD 1, PSA 44.95, QED 0.44
Compound (SMILES): CN(C)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIKey: WSWXPPBXSUYAAC-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
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 the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  11163 nM (pChEMBL 4.952000141143799)
Descriptors: MW 245.33, ALogP 2.24, HBA 4, HBD 0, PSA 32.51, QED 0.78
Compound (SMILES): O=C1c2ccccc2-c2cc3ccccc3cc21
InChIKey: MLMNDNOSVOKYMT-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 230.27, ALogP 4.05, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): COc1ccc2ccccc2c1CN1CCN(C(=O)c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: AEFDZYJQWXMDFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  1767 nM (pChEMBL 5.752999782562256)
Descriptors: MW 350.42, ALogP 3.4, HBA 4, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): CSc1ccc(C(=O)NC2CCSc3ccccc32)cc1
InChIKey: ZAUKWPCJYDIUIB-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, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  28308 nM (pChEMBL 4.547999858856201)
Descriptors: MW 315.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: FLWGMBJYPHHSGQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 4.65, HBA 3, HBD 1, PSA 43.26, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1
InChIKey: PJOYYKKUCYWPNI-ASHZAFPQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 643.66, ALogP 5.74, HBA 6, HBD 4, PSA 132.47, QED 0.25
Compound (SMILES): CC(=O)O/C(=C1\CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC2(C)C1=O)C(F)(F)F
InChIKey: NBJBKSDSMJNQOA-RELWKKBWSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 468.51, ALogP 5.44, HBA 5, HBD 0, PSA 69.67, QED 0.23
Compound (SMILES): COc1cccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1
InChIKey: FKYCHXGKGFOXIV-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.59, ALogP 5.03, HBA 4, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): Cl.O=C(CN1CCCCC1)c1ccc(O)c(O)c1
InChIKey: ZGJUUZWVNCQAFD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 235.28, ALogP 1.77, HBA 4, HBD 2, PSA 60.77, QED 0.62
Compound (SMILES): Cc1ccc(-n2ccnc(SCC(=O)NC3CCCCC3)c2=O)cc1F
InChIKey: PCWYRPQYBJHQGL-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 375.47, ALogP 3.22, HBA 5, HBD 1, PSA 63.99, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: LBKFUWVENUNQRN-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 365.37, ALogP 2.22, HBA 6, HBD 1, PSA 122.76, QED 0.64
Compound (SMILES): CC(C)C(=O)N(C)C(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: FNNOWYKYJIUIGI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.41, ALogP 4.37, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): O=C1c2ccccc2SC1c1ccccc1
InChIKey: VWIXUROTJVJZOL-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 226.3, ALogP 3.72, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: RAVKGVBCSWBESJ-UHFFFAOYSA-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  369 nM (pChEMBL 6.433000087738037)
Descriptors: MW 301.19, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIKey: SANIPSLLLIEJOB-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 692.8, ALogP 0.84, HBA 13, HBD 7, PSA 208.74, QED 0.21
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)c(Cl)c1
InChIKey: YXYPHECATYPGTA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.72, ALogP 3.66, HBA 7, HBD 0, PSA 108.28, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc[n+](C)cc1
InChIKey: WZUWJEBERBYHPM-UHFFFAOYSA-O
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.3, ALogP 1.55, HBA 3, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): O=C1C=C(Nc2cccnc2)c2ccccc2C1=O
InChIKey: HZFXWCMVFFTFJE-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 250.26, ALogP 2.3, HBA 4, HBD 1, PSA 59.06, QED 0.83