lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OWLWQUHZHTVSAN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 452.52, ALogP 2.44, HBA 7, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JHFLXYPDFJHPMX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 480.57, ALogP 3.48, HBA 7, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(c2nc(N3CCN(C)CC3)nc3ccccc23)C(=O)NC1=O
InChIKey: UWFSHWFUBYEFAT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: URLJNGHIJZMXTK-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.49, ALogP 2.1, HBA 7, HBD 2, PSA 92.15, QED 0.48
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: VYEDIUSUJGAGMG-WBVHZDCISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.42, ALogP 2.89, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2
InChIKey: OCKIPDMKGPYYJS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to human alpha4beta2 nAChR
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): c1cc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)co1
InChIKey: JIZUYTTWXWPPBM-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.34, ALogP 2.74, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIKey: TXCYUSKWBHUVEP-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q866A2
Assay: Agonist activity at wild type monkey alpha7 nAChR by whole cell patch clamp assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12
InChIKey: GUUAJKBOCMZUJW-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat recombinant alpha7 nAChR
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.46, ALogP 3.93, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)s1
InChIKey: PIEZNFVNSICXLK-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.48, ALogP 2.89, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1
InChIKey: GTMRUYCIJSNXGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-BRL-43694 from human 5HT3 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: LUKNJAQKVPBDSC-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from alpha7 nAChR
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.4, ALogP 3.1, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
InChIKey: SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 9.98 nM (pChEMBL 8)
Descriptors: MW 320.85, ALogP 3.38, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C(=O)O)O2
InChIKey: NJIUWSABAIXPGI-ZPOAGDITSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in LPS-stimulated human monocytes assessed as reduction in 5-LOX product formation prestimulated with LPS for 24 hrs followed by compound addition for 15 mins followed by AA and A23187 addition by UPLC-MS.MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.7, ALogP 7.9, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YZXVMOOMKNHPNU-OPOFVLAOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1316.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=S)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PXFFUPQUPMYUML-OPOFVLAOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1332.56
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OBVQYSLSVVSAFM-AUIFEIELSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1302.51
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BZWGHGZDOIBQJC-NACYWAAHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1316.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-CFZMOFKZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JBXOMEGEUQIXCM-NBGSORJVSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 1218.34
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CEWNJUYXNWFJPJ-VCOSCHOPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1232.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MBFRSORKHTYFNW-KCFGJDGESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1244.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNJLZKNICMLOFC-SCNIHQMWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1284.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DKIWTBPCZCWTCU-OBCLEYQXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-OBCLEYQXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VZQWRKAHIZUTDA-JMQQQMJGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1328.5
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-ITZUCHLESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-WKBJBXILSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1279.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O
InChIKey: UNKNXDWBSNQELQ-LEOXJPRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]naloxone from MOR in rat brain homogenates by liquid scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 511.62, ALogP 0.4, HBA 6, HBD 4, PSA 159.06, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: XIEQJBFSORDBIQ-VSDWSMLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from DOR in rat brain homogenates by liquid scintillation counting
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 4, PSA 159.06, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NYPGWOUCPPWWJR-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.48, ALogP 3.77, HBA 5, HBD 4, PSA 94.48, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AEMIQXVCZRZSRZ-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 417.51, ALogP 4.16, HBA 5, HBD 4, PSA 94.48, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C(C)(C)C
InChIKey: VOYBJCDMLJODRK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 330.4, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1F
InChIKey: CPZGYCQRKVAJBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(F)c1
InChIKey: IOXCDNUKVBQRKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1
InChIKey: NPAUEGMLUVJJFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: OKMBPDCVLICEHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: DDXPRTGQPKUVPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIKey: WANOJUXINQJWKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2783 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Cl)c1
InChIKey: CMRWHXYMZPXJTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: RUVSRIAGPJOKFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.37, ALogP 0.8, HBA 6, HBD 2, PSA 96.55, QED 0.83
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Br)c1
InChIKey: NPBHHSSAUGKQQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.24, ALogP 1.55, HBA 5, HBD 2, PSA 87.32, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIKey: ROOJZDCDUIGSPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 350.33, ALogP 1.07, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: RPNYSADTAYSTDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.36, ALogP 1.24, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIKey: SBBKINLPXCJMBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 366.78, ALogP 1.58, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: UNDRYPNXYPXVPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.36, ALogP 0.94, HBA 6, HBD 2, PSA 96.55, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Br)c1
InChIKey: VYALMGYTNFNPPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 411.23, ALogP 1.69, HBA 5, HBD 2, PSA 87.32, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: FQCKWXYGQSRKDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 4647 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.37, ALogP 0.71, HBA 7, HBD 2, PSA 113.62, QED 0.72
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: ZHUGIRWYGVFSFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.33, ALogP 0.83, HBA 7, HBD 2, PSA 130.46, QED 0.58
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)nc(N2CCOCC2)cc1=O
InChIKey: UOVQMPIROGSARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 328.37, ALogP 0.8, HBA 6, HBD 1, PSA 76.46, QED 0.9
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)cc2)nc(N2CCOCC2)cc1=O
InChIKey: TUOUFUKPGBXBAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.36, ALogP 0.94, HBA 6, HBD 1, PSA 76.46, QED 0.89
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(F)c2)nc(N2CCOCC2)cc1=O
InChIKey: GJTBVVJONJTXEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 364.35, ALogP 1.08, HBA 6, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Br)c2)nc(N2CCOCC2)cc1=O
InChIKey: LCPAGUVIHXELDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.26, ALogP 1.7, HBA 6, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)n2C)ccc1F
InChIKey: BOTZGFPBBZKZFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.39, ALogP 0.95, HBA 7, HBD 1, PSA 85.69, QED 0.84
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nc(N2CCOCC2)cc1=O
InChIKey: GGNJJMKBSUZZTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.81, ALogP 1.59, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: PAVGMVFHWIYGKG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): CC1(C)C=Cc2c(cc3c(c2O)C(=O)CC(c2ccc(O)cc2O)O3)O1
InChIKey: OBECBPJJXYKUJE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as inhibition constant for compound-enzyme-substrate complex using as L-tyrosine substrate by spectrophotometric analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 354.36, ALogP 3.69, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): COc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: VAKSCAGQAFHWEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat Nav1.7 by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.41, ALogP 4.15, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1
InChIKey: CLYYUOMSXIPPJS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-CMKMFDCUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-FRVJLOGJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2
InChIKey: OGRAMAAKQPETEE-TYZWSJGGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 3.63, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1
InChIKey: DZMMGSFVLBBPIA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3O)cc2c1
InChIKey: SDWZWUUOXFFJSA-NSCUHMNNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 266.3, ALogP 4.54, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2
InChIKey: GXJSAHXNLJFDPO-CGBXWHSCSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 266.34, ALogP 4.66, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)cc2c1
InChIKey: OAMUEWCGJSSPRS-NSCUHMNNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 250.3, ALogP 4.84, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1
InChIKey: LYELQAFKYBUWAN-ONEGZZNKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(OC)cc3O)cc2c1
InChIKey: VSRAHYZSNLDBKG-ONEGZZNKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N[C@H](CO)CCCNC(=N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIKey: LRHLULGPZSFCCN-VOTIHEBESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 612.73, ALogP 0.1, HBA 8, HBD 9, PSA 221.33, QED 0.08
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccccc12
InChIKey: CMPYJCKDXNDOGF-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ncccc12
InChIKey: LADIDEKFWKOIAL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccncc12
InChIKey: WMHOCZAKJFCHBH-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1cc(-c2ccncc2)cc2cnccc12
InChIKey: CGIUQTLYFGDGTD-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JHLONFVVTLRHIZ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 266.31, ALogP 1.46, HBA 6, HBD 2, PSA 89.61, QED 0.74
Compound (SMILES): NCCOc1nc(-c2ccncc2)cc2cnccc12
InChIKey: DAGKXAWMGQZKFD-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.3, ALogP 2.03, HBA 5, HBD 1, PSA 73.92, QED 0.78
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: YUJAAMQBNNAQRP-NSHDSACASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: WNDOFCPEDZYDPL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): NC(CNc1nc(-c2ccncc2)cc2cnccc12)Cc1ccccc1
InChIKey: UNULBQHMZBESJQ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 355.45, ALogP 3.67, HBA 5, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)cc2cnccc12
InChIKey: AJFLRCLZEMUXCH-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 279.35, ALogP 2.09, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CNCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GIVLJYSTNKNCGZ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 279.35, ALogP 2.32, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCCNCC3)n2)ccn1
InChIKey: VLUGUCDUHZVABE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.39, ALogP 2.49, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): NC1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1
InChIKey: KHGDEZDNICAMOO-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.39, ALogP 2.62, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): NCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: QYTBMLLWBZLPMF-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): OCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: ZZKAMKCYEYGTEB-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 266.3, ALogP 2.1, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): O=C1CN(c2nc(-c3ccncc3)cc3cnccc23)CCN1
InChIKey: VSSNHBWGDBKVPE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(N)CNc1nc(-c2cccnc2)cc2cnccc12
InChIKey: LVTMCZDGGRXWOX-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12
InChIKey: WZFQFSZXBRORHS-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 308.39, ALogP 2.42, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2cc3cnccc3c(NCC(C)(C)N)n2)ccn1
InChIKey: RNYFYIRYVORHDX-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.66, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12
InChIKey: DVMQYKHCZLPSAP-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.36, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2Cl)cc2cnccc12
InChIKey: LBRQDCWYCRVFAG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 327.82, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1
InChIKey: NCMIECXUNJAKKP-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant human PKCepsilon assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccc(F)c2)n1
InChIKey: IUBVFVIHMGDKMU-PMACEKPBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ncccc13)C2=O
InChIKey: GZGLZFSLPIMAQV-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccn2)n1
InChIKey: MKJRNYHUGVCOAT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ccccc13)C2=O
InChIKey: HZMQZYRYZGLOKJ-NDENLUEZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by electrophoretic mobility shift assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: HVEFZPHPECITAC-WOMSROEHSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.53, ALogP 1.95, HBA 6, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1
InChIKey: VLAULFMSWJFSFA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2c[nH]nn2)c1
InChIKey: WTEOJKCYXGSBQC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 170.18, ALogP 1.34, HBA 3, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]nn2)c1
InChIKey: FVJUPJOHXUBGLQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCc1cccc(-c2c[nH]nn2)c1
InChIKey: BGOGLZYZGDLNMB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 2.03, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c[nH]nn2)c1
InChIKey: NZVNNAOFCPPGGI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.16, ALogP 1.38, HBA 4, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): Fc1cccc(-c2c[nH]nn2)c1
InChIKey: WNANQHRGHUEEFC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.15, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Clc1cc(-c2c[nH]nn2)ccn1
InChIKey: DUAFYICEECKVTE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Brc1cc(-c2c[nH]nn2)ccn1
InChIKey: HUZNAVHCKREIOB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.05, ALogP 1.63, HBA 3, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): Fc1cc(-c2c[nH]nn2)ccn1
InChIKey: COPWSNUMYYPDFZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.14, ALogP 1.01, HBA 3, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(-c2c[nH]nn2)ccn1
InChIKey: NVPDAGXJAYJASB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.15, ALogP 1.89, HBA 3, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Oc1ccccc1-c1c[nH]nn1
InChIKey: CMKIPUDSZBGVQI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1ccccc1-c1c[nH]nn1
InChIKey: JPJQVQXZTYHISZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Fc1ccccc1-c1c[nH]nn1
InChIKey: XQNLLPNGLMIYRT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.15, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCc1ccccc1-c1c[nH]nn1
InChIKey: AYTAFMWWGJROJC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 2.03, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): FC(F)(F)c1ccccc1-c1c[nH]nn1
InChIKey: BRINNSJFBYJGQK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal His6-tagged Aurora B expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1-c1c[nH]nn1
InChIKey: NBDFMTBYKCBTSW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 195.61, ALogP 1.83, HBA 3, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1-c1c[nH]nn1
InChIKey: CEULKLHKLQOZEL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.64, ALogP 2.43, HBA 2, HBD 1, PSA 41.57, QED 0.76