lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc(Br)cc2)C1
InChIKey: IHVLVDCCFBGAQA-MJBXVCDLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.26, ALogP 3.63, HBA 4, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): CNS(=O)(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: HFDVFXUMRDWFRF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 444.51, ALogP 4.32, HBA 6, HBD 3, PSA 122.56, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2C(F)(F)F)c1
InChIKey: ICWYDEVXQAEVBR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.46, ALogP 6.39, HBA 5, HBD 3, PSA 105.49, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)on1
InChIKey: ORIFMUAUSBIDGC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.39, ALogP 4.8, HBA 5, HBD 2, PSA 89.28, QED 0.7
Compound (SMILES): Cc1c(NC(=O)Nc2cc(C(C)(C)C)on2)ccc(Oc2ccccc2)c1C
InChIKey: PQKMOJLRNGNVBB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.46, ALogP 6.03, HBA 4, HBD 2, PSA 76.39, QED 0.58
Compound (SMILES): N#Cc1nc(Nc2ccccc2)c(N)c(N2CCOCC2)n1
InChIKey: YJHCNGVGYSBWMS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.33, ALogP 1.51, HBA 7, HBD 2, PSA 100.09, QED 0.89
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(C#N)c2)c2nc(NC3CC3)ncc21
InChIKey: FJOFZPIYAYYCHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 3237 nM (pChEMBL 5.489999771118164)
Descriptors: MW 412.45, ALogP 3.09, HBA 8, HBD 1, PSA 97.76, QED 0.52
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)ccc2N)n1
InChIKey: YOUJKSRBHSZORZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.39, ALogP 4.08, HBA 5, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3F)ccc2N)n1
InChIKey: JUHRRQSPYIVMEW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.38, ALogP 4.22, HBA 5, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cccc(F)c3)ccc2N)n1
InChIKey: ZNNSKSYJFYYUHG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.38, ALogP 4.22, HBA 5, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccc(F)cc3)ccc2N)n1
InChIKey: SUPIDUIYHNMEGY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.38, ALogP 4.22, HBA 5, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1ccccc1Oc1ccc(N)c(C(=O)Nc2nc(C)cs2)c1
InChIKey: SNFSLWVREUYDEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.42, ALogP 4.09, HBA 6, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3)cccc21
InChIKey: BULYMIPCYGNRBI-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 392.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)c(F)c3)cccc21
InChIKey: XCAHOMVEAASTJJ-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 209.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.45, ALogP 5.18, HBA 5, HBD 1, PSA 77.4, QED 0.22
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: XYBBIVJFBMLOCH-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)o1
InChIKey: WWSNTFDUUVNWIC-XHDPSFHLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.42, ALogP 2.85, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)c1
InChIKey: PXRGDKPMOBTHFQ-XHDPSFHLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.42, ALogP 2.85, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): C[C@H](F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1
InChIKey: GAXCFOGLVNGOBY-IINYFYTJSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.39, ALogP 2.54, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2C(=O)O)cc1
InChIKey: QVPWBBCBTGSFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)O)nnn2-c2ccccc2)cc1
InChIKey: GQIGVMJKZYQSSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nnn(-c3ccccc3)c2C(=O)O)cc1
InChIKey: SBVQOLXKPSHOBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: UBPSAUWQNXEZQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.5, ALogP 5.22, HBA 7, HBD 1, PSA 103.27, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MJIOKZJYJYOUKX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC
InChIKey: MPXQJBIEYPHEBG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC
InChIKey: CBIHKNQEUSGCEN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: JMAGQLOPVXHYBU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.71, HBA 8, HBD 2, PSA 81.19, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: SAMQZLCXVPNZIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)C(F)(F)F)cc1
InChIKey: MMYLQVAQWGZWTJ-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.51, ALogP 3.77, HBA 4, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): CC(O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIKey: ABCLLSIJJSYZCJ-TZHYSIJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.52, ALogP 2.07, HBA 5, HBD 1, PSA 73.74, QED 0.82
Compound (SMILES): CC(F)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIKey: GXBKOWOGUVVAOL-TZHYSIJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.51, ALogP 3.05, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)F)cc1
InChIKey: ZVBJVIARCWYLQU-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.5, ALogP 3.13, HBA 4, HBD 0, PSA 53.51, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1ccccc1)NO
InChIKey: QYNCCBBQZDWNDI-DTQAZKPQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 397.48, ALogP 4.39, HBA 4, HBD 2, PSA 67.15, QED 0.28
Compound (SMILES): COc1cc(Cn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)cc(OC)c1OC
InChIKey: QXYMMOVSPDCPIX-SDNWHVSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 487.56, ALogP 4.41, HBA 7, HBD 2, PSA 94.84, QED 0.2
Compound (SMILES): CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: KLSHPXPMJUGIDY-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.41, ALogP 3.36, HBA 4, HBD 2, PSA 67.15, QED 0.41
Compound (SMILES): O=C(O)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: SCUBZXXAIAWFNU-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.42, ALogP 2.81, HBA 5, HBD 3, PSA 104.45, QED 0.32
Compound (SMILES): COc1cccc(Cn2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: SWMYSPAKTVHYON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 3.28, HBA 8, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3)c3cnc(NC4CC4)nc32)c1
InChIKey: OPVBKOIUVGIMIB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 387.44, ALogP 3.21, HBA 7, HBD 1, PSA 73.97, QED 0.55
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3F)c3cnc(NC4CC4)nc32)c1
InChIKey: CFVOANGXCJDVRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.43, ALogP 3.35, HBA 7, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3Cl)c3cnc(NC4CC4)nc32)c1
InChIKey: XOAHRUXRHCAEGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.89, ALogP 3.87, HBA 7, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)ccc2N)n1
InChIKey: MRQNAGCTLKOZNY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.49, ALogP 3.48, HBA 7, HBD 2, PSA 111.38, QED 0.63
Compound (SMILES): CCSc1ccc(N)c(C(=O)Nc2nc(C)cs2)c1
InChIKey: RJTBVUQMPODIAS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.42, ALogP 3.4, HBA 5, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3ccccc3)ccc2N)n1
InChIKey: PRUWOCJLEGVIOI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.46, ALogP 4.44, HBA 5, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3ccccn3)ccc2N)n1
InChIKey: XGWOVHWNRPREDT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.45, ALogP 3.83, HBA 6, HBD 2, PSA 80.9, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3ncc[nH]3)ccc2N)n1
InChIKey: WQAJLXRHPKKTDU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.43, ALogP 3.16, HBA 6, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nccn3C)ccc2N)n1
InChIKey: GIQZMGJQUQFLRK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.45, ALogP 3.17, HBA 7, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(F)c3)cccc21
InChIKey: KRIJDZSSADICAX-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIKey: MNDBWMVLUHQMEA-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)cc3Cl)cccc21
InChIKey: LBQYSGQZTAYRCC-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 316.3 nM (pChEMBL 6.5)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)o1
InChIKey: OPXPMFMLALQTGS-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.41, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)c1
InChIKey: NICQNGMZJXZBJM-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.41, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): Cc1ccoc1[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)(F)F
InChIKey: DABXGLPZDQYKGO-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.41, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)c1
InChIKey: QQQUUPHVVBLGTA-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.47, ALogP 3.96, HBA 7, HBD 3, PSA 111.88, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2CC(=O)O)c1
InChIKey: ZUBODLBPLNYZSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.52, ALogP 5.15, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1
InChIKey: QIGYDDWEDSMCSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.55, ALogP 5.07, HBA 7, HBD 1, PSA 103.27, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2C(=O)O)cc1
InChIKey: DWTWLIKCURZKRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 466.5, ALogP 5.22, HBA 7, HBD 1, PSA 103.27, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIKey: IAYVQXBDAKKDCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.52, ALogP 5.15, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1
InChIKey: LQZVTJLMRRUWTJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
InChIKey: GEPKFPGFWUHVLZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIKey: BMGGDZTXJBWQCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cc(Nc2ncnc3[nH]cnc23)cc(-c2nc3ccccc3s2)c1
InChIKey: SRCAIQMBBDVLGX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC#N)CC2)cc1)C(F)(F)F
InChIKey: IHSUMNRQVFTRRP-KLHJMIIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.46, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.73
Compound (SMILES): CC(C)(C#N)C[C@H]1CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: PZBZXZHGYMAIMC-NVVBAYIOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 436.52, ALogP 5.56, HBA 3, HBD 1, PSA 64.33, QED 0.63
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CO)CC2)cc1
InChIKey: HWVGRXNBCKXTCV-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.56, ALogP 2.04, HBA 5, HBD 1, PSA 73.74, QED 0.75
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CN3CCOCC3)CC2)cc1
InChIKey: ZCTFCIROSWFYBV-JOCHJYFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.67, ALogP 2.38, HBA 6, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): C[C@@H]1CN(CCc2cccnc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: CHXVGBDXNRZKOE-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.52, ALogP 2.79, HBA 5, HBD 1, PSA 73.74, QED 0.72
Compound (SMILES): C[C@@H]1CN(CCc2ccccn2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: HATUMRZTCLZXBM-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.52, ALogP 2.79, HBA 5, HBD 1, PSA 73.74, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1)NO
InChIKey: JMWCDNZQKRQNGS-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.51, ALogP 2.67, HBA 6, HBD 2, PSA 79.62, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCc1ccccc1)NO
InChIKey: NVHALBAGLRENOI-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.51, ALogP 4.58, HBA 4, HBD 2, PSA 67.15, QED 0.25
Compound (SMILES): CCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: IKIBXHADESLBBT-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.43, ALogP 3.75, HBA 4, HBD 2, PSA 67.15, QED 0.39
Compound (SMILES): COCCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: IEOXQIYOOGMONS-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.46, ALogP 3.38, HBA 5, HBD 2, PSA 76.38, QED 0.26
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CC4)nc32)c1
InChIKey: DJEOUFPKQANXEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 423.42, ALogP 3.49, HBA 7, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: QCPZDWSHEPNHDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.46, ALogP 3.36, HBA 8, HBD 1, PSA 83.2, QED 0.48
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nnc[nH]3)ccc2N)n1
InChIKey: VHPZLMWISYFRDK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.41, ALogP 2.56, HBA 7, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIKey: JEBOJMQHVUEKBE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.44, ALogP 2.57, HBA 8, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ncns2)c1
InChIKey: TZNGPMVMDHBLDN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.4, ALogP 1.65, HBA 9, HBD 2, PSA 111.61, QED 0.7
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIKey: AZMDKDLMECFFMX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.43, ALogP 1.96, HBA 9, HBD 2, PSA 111.61, QED 0.69
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccccn2)c1
InChIKey: TYXKKHYHRXJCGS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.39, ALogP 2.2, HBA 7, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2cccnc2)c1
InChIKey: OOKTUKMFWVBRRT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 2.2, HBA 7, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc4ncccc4c3)cccc21
InChIKey: JCPAJFRCLCWAKW-JXMROGBWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 537.52, ALogP 5.45, HBA 6, HBD 1, PSA 90.29, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3cnc4ccccc4n3)cccc21
InChIKey: AIHBNUULUGTKAA-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 128.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.51, ALogP 4.85, HBA 7, HBD 1, PSA 103.18, QED 0.25
Compound (SMILES): CCC(F)(F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: KMESOOYCTQWBIE-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.44, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)F)o1
InChIKey: DDMTYZBTPDHBMN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 429.45, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)C(F)(F)F)o1
InChIKey: IACZVCYFISPAOZ-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 487.38, ALogP 3.69, HBA 7, HBD 3, PSA 111.88, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIKey: SEODTXMDIACADJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.55, ALogP 5.07, HBA 7, HBD 1, PSA 103.27, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(N4Cc5ccccc5C4)cc3)c2cc1OC
InChIKey: YDFSDWFVXLJPNL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.47, ALogP 4.91, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): CC(C)(C#N)C[C@H]1CC[C@@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: PZBZXZHGYMAIMC-QUZZAMIASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.52, ALogP 5.56, HBA 3, HBD 1, PSA 64.33, QED 0.63
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C#N)CC3)CC2)cc1)C(F)(F)F
InChIKey: WOJRSKBBEWCOHE-BPXKWBHBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 434.5, ALogP 5.31, HBA 3, HBD 1, PSA 64.33, QED 0.66
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CCC(CC(N)=O)CC2)C2CC2)cc1)C(F)(F)F
InChIKey: RXMBFCVAEARSOW-SKMDKRRUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 412.45, ALogP 3.5, HBA 3, HBD 2, PSA 83.63, QED 0.75
Compound (SMILES): Oc1c(-c2nnc(Cc3ccc(F)cc3)[nH]2)ncc2cccnc12
InChIKey: VNBMTBOVZFWRAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.31, ALogP 2.85, HBA 5, HBD 2, PSA 87.58, QED 0.61
Compound (SMILES): Oc1c(-c2nnc(Cc3ccc(Cl)cc3)[nH]2)ncc2cccnc12
InChIKey: PSAASEUJKQTBSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.77, ALogP 3.36, HBA 5, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): COc1ccc(Cc2nnc(-c3ncc4cccnc4c3O)[nH]2)cc1OC
InChIKey: RIIRQZDHOJXXCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.38, ALogP 2.73, HBA 7, HBD 2, PSA 106.04, QED 0.56
Compound (SMILES): C[C@@H]1CN(CC(F)(F)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: ZSIVBDKHGVHTKM-NYRJJRHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 493.5, ALogP 3.34, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): C[C@@H]1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: BCKFFQISRMBMLR-NYRJJRHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.5, ALogP 3.34, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): C[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: AWPVHYLYCREWTR-OQHSHRKDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.56, ALogP 3.28, HBA 5, HBD 1, PSA 73.74, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: YYJQXYCFCBXRDT-OQHSHRKDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.56, ALogP 3.28, HBA 5, HBD 1, PSA 73.74, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCCC1=O)NO
InChIKey: NFUKCCHKXJDEGH-SDNWHVSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.52, ALogP 3.35, HBA 5, HBD 2, PSA 87.46, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCOCC1)NO
InChIKey: QVFFSKXKUJVVFF-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.54, ALogP 3.06, HBA 6, HBD 2, PSA 79.62, QED 0.31
Compound (SMILES): CCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FFXUDLUXUIJFSS-NTCAYCPXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 406.53, ALogP 3.68, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.51, ALogP 3.44, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): COc1cccc(-n2c(=O)n(-c3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: UIPGYPFXNHMJOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.44, ALogP 3.16, HBA 8, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): CNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIKey: ZGPSYEBKBSDPDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.39, ALogP 2.96, HBA 7, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): CCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIKey: GBWIHBQNJASNMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 411.41, ALogP 3.35, HBA 7, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC(C)C)nc32)c1
InChIKey: NKRRZFOQPKVEPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.44, ALogP 3.74, HBA 7, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1
InChIKey: FMROLDYZPAJDIZ-JPYJTQIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIKey: ITCCUUDZMVHYGN-CPJSRVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 5.81, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1.Cl
InChIKey: WFYQWWODHOSYDK-IAFNJVLHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.61, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1.Cl
InChIKey: YNPNDZCAIVVHTC-ANXYTEBKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.67, ALogP 5.81, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccncc2)c1
InChIKey: OGRNYDVHHTWSFN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 2.2, HBA 7, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccccc2)c1
InChIKey: BQSVXOLORKZUOA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.4, ALogP 2.8, HBA 6, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nccs2)c1
InChIKey: SGEAXPZPLDIFIY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.41, ALogP 2.26, HBA 8, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Sc3nncn3C)ccc2N)s1
InChIKey: USUMNIYLFMJINZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 346.44, ALogP 2.57, HBA 8, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIKey: HYOOETYSCFRNOM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.48, ALogP 2.43, HBA 10, HBD 2, PSA 125.02, QED 0.47
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nc(CO)cs2)c1
InChIKey: LKZJPECMORAGJJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.44, ALogP 1.75, HBA 9, HBD 3, PSA 118.95, QED 0.59
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: KDXAPWKBYAQWBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at IC90 in presence of ATP
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1
InChIKey: MEQHVZGHLVJUIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56