lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)CC(C)N1
InChIKey: IHDRRZZOAOZYJS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.68, ALogP 5.36, HBA 5, HBD 1, PSA 36.33, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: IOHXXLQQJOJOLB-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.62, ALogP 6.52, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by Lineweaver-Burke plot
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: ILZWUAWCTNWSFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 366.47, ALogP 3.43, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1F
InChIKey: OASPDDCTXCUYQB-LZYBPNLTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 261.25, ALogP 3.02, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 30 mins in presence of [gamma-33P]ATP by scintillation counter analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIKey: IJFMLKFWTKPUEN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 385.43, ALogP 3.31, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O
InChIKey: YGZKIOPJGFQDSR-QGSWMBNESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human recombinant C-terminal GST-tagged p300 (1195 to 1673 residues) expressed in competent Escherichia coli DH5alpha cells using histone substrate after 30 mins by scintillation counting method in presence of [3H]acetyl-CoA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.36, ALogP 5, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CSc1ccc(C(=O)NC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: FUTBXMDGBHHNLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 E291A mutant
Measurement: IC50 = 380.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.55, ALogP 2.02, HBA 6, HBD 5, PSA 125.35, QED 0.29
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FWIVDMJALNEADT-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin) assessed as inhibition of AFC release using sequence LR labelled with AFC as substrate by fluorescence based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase method
Measurement: Ki = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 229.26, ALogP 0.35, HBA 3, HBD 2, PSA 97.46, QED 0.78
Compound (SMILES): CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: GBZPNPQJVWRRPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c([C@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CN1CCC[C@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: HQBSTEJSIZHCBP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.6, ALogP 7.86, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate expressed in human KMS18 cells assessed as free 7-amino-4-methylcoumarin release preincubated for 22 hrs followed by substrate addition by fluorescent spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIKey: BKWWNLJWEVOUOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 by rapid fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-PDZHLSQESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 by rapid fluorescence based assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-DQZOQLMQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 by rapid fluorescence based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: LQDNZHDYOIKMCY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.65, ALogP 6.21, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VUWAQJRSLBBCLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 430.64, ALogP 6.3, HBA 4, HBD 1, PSA 47.08, QED 0.53
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin by Lineweaver-Burke plot
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation after 8 hrs by Griess reaction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIKey: IJFMLKFWTKPUEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.43, ALogP 3.31, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.36, ALogP 5, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FWIVDMJALNEADT-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S (unknown origin) assessed as inhibition of AFC release using sequence VVR labelled with AFC as substrate by fluorescence based analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 cells by stopped-flow CO2 assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 229.26, ALogP 0.35, HBA 3, HBD 2, PSA 97.46, QED 0.78
Compound (SMILES): CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: GBZPNPQJVWRRPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c([C@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CN1CCC[C@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-QFIPXVFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: HQBSTEJSIZHCBP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.6, ALogP 7.86, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate expressed in human OCI-AML2 cells assessed as free 7-amino-4-methylcoumarin release preincubated for 22 hrs followed by substrate addition by fluorescent spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Binding affinity to MAP3K9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Binding affinity to MAP3K9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG binding
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Binding affinity to MAP3K9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Binding affinity to MAP3K9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burke plot
Measurement: Ki = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of recombinant mouse nNOS overexpressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli in presence of [gamma-33P]ATP after 30 mins by scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit SERCA1b expressed in COS7 cells microsomal membranes preincubated for 10 mins followed by addition of ATP and measured after 40 mins by ELISA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FWIVDMJALNEADT-SFTDATJTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B (unknown origin) assessed as inhibition of AFC release using sequence RR labelled with AFC as substrate by fluorescence based analysis
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.26, ALogP 0.35, HBA 3, HBD 2, PSA 97.46, QED 0.78
Compound (SMILES): CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 4696 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: GBZPNPQJVWRRPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c([C@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CN1CCC[C@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P14422
Assay: Inhibition of rabbit sPLA2 group 2A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate expressed in human NB4 cells assessed as free 7-amino-4-methylcoumarin release preincubated for 22 hrs followed by substrate addition by fluorescent spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human Ghrelin receptor
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant factor 7a/soluble tissue factor by Lineweaver-Burke plot
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 190.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of recombinant mouse eNOS overexpressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16615
Assay: Inhibition of human SERCA2b expressed in COS7 cells microsomal membranes preincubated for 10 mins followed by addition of ATP and measured after 40 mins by ELISA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FWIVDMJALNEADT-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to human Cathepsin K assessed as inhibition constant
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 229.26, ALogP 0.35, HBA 3, HBD 2, PSA 97.46, QED 0.78
Compound (SMILES): CC1(N2CCC(n3c([C@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-NRFANRHFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOPR expressed in human BHK cells assessed as increase in beta-arrestin-2 recruitment
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate expressed in human KG1A cells assessed as free 7-amino-4-methylcoumarin release preincubated for 22 hrs followed by substrate addition by fluorescent spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to CLK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to CLK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33