lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK by HTRF assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Blockade of cathepsin G processing in human U937 cells by densitometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding affinity to human TYRO3
Measurement: Kd = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-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 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Inhibition of neutrophil elastase activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding affinity to human EPHA3
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin G (SINGLE PROTEIN), Mus musculus
UniProt: P28293
Assay: Inhibition of cathepsin G activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Binding affinity to human EPHA5
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding constant for STK16 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-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 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to human EPHA4
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for PCTK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Binding affinity to human EPHA6
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding constant for DDR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 253.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity to human EPHB2
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Binding constant for ACVRL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 252.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Binding affinity to human EPHB3
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding constant for BTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to human EPHA2
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-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 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Binding affinity to human EPHA1
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Atypical kinase COQ8B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D53
Assay: Binding affinity to human ADCK4
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3(G697C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding constant for INSR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of Gal-DBD and NHRLBD fused LXRalpha (unknown origin) transfected in African green monkey CV-1 cells by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding constant for JAK3(JH1domain-catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57