lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Competitive inhibition of human FAP using Suc-GP-AMC as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1412.37
Compound (SMILES): O=C(NO)C1=CCCC1
InChIKey: RYYGSXXWQSXKRP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 127.14, ALogP 0.6, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3S1
Assay: Inhibition of WNK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of full length human recombinant PDE7A1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(F)c3)cc1CC2
InChIKey: INKYZVZPRLGVGC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using bufuralol substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells assessed as induction of beta-arrestin-2 recruitment incubated for 20 hrs by Tango assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: NSPKBHVNVJWICU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.53, ALogP 2.56, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: NGOKTEXAUPRBFP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated phenaceten demethylation to acetaminophen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.11, HBA 4, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: KACIGJBSABVNRF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated phenaceten demethylation to acetaminophen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.68, HBA 4, HBD 2, PSA 73.49, QED 0.61
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: MTJPSOHLRSAFBG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated phenaceten demethylation to acetaminophen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.75, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1412.37
Compound (SMILES): O=C(NO)C1=CCCC1
InChIKey: RYYGSXXWQSXKRP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 127.14, ALogP 0.6, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of full length human recombinant PDE8B using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(F)c3)cc1CC2
InChIKey: INKYZVZPRLGVGC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 6138.89 nM (pChEMBL 5.210000038146973)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: NSPKBHVNVJWICU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.53, ALogP 2.56, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1412.37
Compound (SMILES): O=C(NO)C1=CCCC1
InChIKey: RYYGSXXWQSXKRP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 127.14, ALogP 0.6, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta (unknown origin)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human recombinant PDE9A3 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin)
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full length human recombinant PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR assessed as binding of receptor to cofactor by TRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of ERN1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 > 36 nM (pChEMBL 7.443999767303467)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of TAO1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of full length human recombinant PDE11A4 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR assessed as ligand dependent binding of cofactor to the receptor-ligand complex by TRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of STK33 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: Inhibition of CTK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.12
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of SGK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using 3H-AdoMet as substrate incubated for 30 mins
Measurement: Ki = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: Inhibition of SGK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using poly dl-dC as substrate incubated for 30 mins
Measurement: Ki = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Uncompetitive inhibition of human DNMT3A using AdoMet as substrate
Measurement: Ki = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Uncompetitive inhibition of human DNMT3A using poly dl-dC as substrate
Measurement: Ki = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of SAK (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of RSK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of RSE (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1412.37
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PRK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of PRAK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-RAF (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3-ITD mutant (unknown origin)
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of PKG1beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65