lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccc2ccccc2c1
InChIKey: HJWRINIEQIUIJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.4, ALogP 3.7, HBA 5, HBD 1, PSA 98.54, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1-c1ccccc1
InChIKey: TYTROJUHNSQTDK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.44, ALogP 4.21, HBA 5, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: WCHONUZTYDQMBY-SAXRGWBVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP -0.11, HBA 5, HBD 4, PSA 141.41, QED 0.51
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cnc[nH]2)c1
InChIKey: OCCJYRVCPHFRFL-VXKWHMMOSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 2.42, HBA 4, HBD 3, PSA 115.39, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: QCDYOIZVELGOLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) transfected into HEK293 cells by microplate scintillation counting
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cnc[nH]2)c1)C(=O)O
InChIKey: NAFXSHWXGXBCDS-CCKFTAQKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 2.22, HBA 4, HBD 3, PSA 115.39, QED 0.61
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cn2ccnc2)c1
InChIKey: IFUZFWPUVIVQDR-VXKWHMMOSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 2.35, HBA 5, HBD 2, PSA 104.53, QED 0.55
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)cc3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: QJWBAXBHYLDSEO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 748.13, ALogP 9.22, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3cc(Cl)cc(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: PTMIARZCGBCJIT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 748.13, ALogP 9.22, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: FMMCHWHNSUBYAV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 748.13, ALogP 9.22, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cn2ccnc2)c1)C(=O)O
InChIKey: LIVCQMGANJYFTP-MNEFBYGVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 2.15, HBA 5, HBD 2, PSA 104.53, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(Cc2cnc[nH]2)c1
InChIKey: ONSSSVJVIDXYFQ-SFHVURJKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 349.39, ALogP 2.43, HBA 3, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: IYTGFSSZOKOTOS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.37, ALogP 2.57, HBA 5, HBD 0, PSA 89.75, QED 0.6
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIKey: RJTNOOQZIVJSGJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.37, ALogP 2.48, HBA 7, HBD 0, PSA 132.89, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cccc(Cc2cnc[nH]2)c1)C(=O)O
InChIKey: USUSBAGHWSGHQZ-ABAIWWIYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.23, HBA 3, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(Cn2ccnc2)c1
InChIKey: BYZVRBYPMYLSLK-SFHVURJKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.39, ALogP 2.36, HBA 4, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)O
InChIKey: SUEGQPGYLHTUGH-DOMZBBRYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 315.37, ALogP 2.16, HBA 4, HBD 2, PSA 84.22, QED 0.82
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)CCc1ccccc1
InChIKey: PRNSPHBMPVHQDP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.99, ALogP 7.9, HBA 3, HBD 2, PSA 66.4, QED 0.21
Compound (SMILES): O=C(N/C=C/c1ccccc1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIKey: MNUNMFWGEVHZSR-CMDGGOBGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.82, ALogP 4.56, HBA 3, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WOINYYVWAXSXMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.83, ALogP 5.11, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: UXMFBYKMSDEWOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.29, ALogP 5.22, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): CC(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PDMQYVHANUXWTR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 275.26, ALogP 1.78, HBA 4, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RBRDRXOKFCEFBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat AR
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.29, ALogP 3.5, HBA 5, HBD 2, PSA 107.26, QED 0.67
Compound (SMILES): O=c1[nH]c(-c2ccc(OCC(COCCCCc3ccccc3)OCCCCc3ccccc3)cc2)no1
InChIKey: MUZUONAGBCKECO-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.64, ALogP 5.86, HBA 6, HBD 1, PSA 86.58, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO)c(F)c2)cc1
InChIKey: PHYFTWIBLMEKAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 410.85, ALogP 3.11, HBA 6, HBD 1, PSA 81.42, QED 0.67
Compound (SMILES): O=C(N/C=C/c1ccc(F)cc1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIKey: WYJAXLRHJUBHGU-BQYQJAHWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.81, ALogP 4.7, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): O=C(N/C=C/c1ccc(F)c(F)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIKey: PITXXAVRRFWMAI-AATRIKPKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.8, ALogP 4.84, HBA 3, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: OSIDXFCEXZWGRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(O)c4)cc3)c12
InChIKey: OPTYQCYBVIBKCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 359.39, ALogP 4.16, HBA 4, HBD 5, PSA 116.06, QED 0.38
Compound (SMILES): CCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)OCCCCCCC
InChIKey: MRTOWNVJPRJMBR-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.6, ALogP 5.75, HBA 6, HBD 1, PSA 86.58, QED 0.28
Compound (SMILES): CCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)OCCCCCCC
InChIKey: VTBRRWIFNMCMRT-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.63, ALogP 5.68, HBA 6, HBD 1, PSA 86.58, QED 0.25
Compound (SMILES): COc1ccc(/C=C/NC(=O)C(c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1
InChIKey: ROERCQZZPQATNB-CMDGGOBGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.84, ALogP 4.57, HBA 4, HBD 3, PSA 95.86, QED 0.49
Compound (SMILES): Cn1cc(C(C(=O)N/C=C/c2ccc(F)cc2)P(=O)(O)O)c2cc(Cl)ccc21
InChIKey: MROJOEUYLONABH-CMDGGOBGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.78, ALogP 3.98, HBA 3, HBD 3, PSA 91.56, QED 0.54
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: HQPNLIKXAPLWBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): CCCCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)OCCCCCCCCC
InChIKey: IDTLOSMNCDSJBX-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.74, ALogP 7.24, HBA 6, HBD 1, PSA 86.58, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCOC(CO)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: PTHGHMSPAXULKP-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.6, ALogP 5.49, HBA 6, HBD 2, PSA 97.58, QED 0.28
Compound (SMILES): CP(=O)(O)C(C(=O)N/C=C/c1ccccc1)c1csc2ccc(Cl)cc12
InChIKey: DGWSMOPHIGQBQQ-MDZDMXLPSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.84, ALogP 5.28, HBA 3, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): CP(=O)(O)C(C(=O)N/C=C/c1cccc(Cl)c1)c1csc2ccc(Cl)cc12
InChIKey: FIYUJGHKKZUJFO-BQYQJAHWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.29, ALogP 5.94, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F
InChIKey: OJDNHAXBNCOFRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: JBAAMDZTSDRVLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.38, ALogP 5.61, HBA 3, HBD 4, PSA 95.83, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: IVHRCPVPOXPVMJ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.87, ALogP 9.65, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: ABMZPRJSVFWQHA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 580.81, ALogP 8.53, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCO[C@@H](COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-RWYGWLOXSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIKey: WJRYXBOSWWOCBF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 614.83, ALogP 9.3, HBA 6, HBD 1, PSA 86.58, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AJHQQNUVUCZRJN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 577.77, ALogP 7.51, HBA 7, HBD 1, PSA 110.37, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO)c(F)c2)cc1
InChIKey: GODZTRPPUKXMSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.88, ALogP 3.5, HBA 6, HBD 1, PSA 81.42, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: ANLYQPBTEGWYHJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.55, ALogP 6.03, HBA 4, HBD 1, PSA 68.12, QED 0.36
Compound (SMILES): CP(=O)(O)C(C(=O)N/C=C/c1cc(F)cc(Cl)c1)c1csc2ccc(Cl)cc12
InChIKey: WQQJKGVIJLVFDM-SNAWJCMRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.28, ALogP 6.08, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: WOELYKNPIBVROK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.52, ALogP 4.96, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): COCCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cccc21
InChIKey: XZTHAYPHBFXDAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.91, ALogP 4.66, HBA 6, HBD 3, PSA 103.43, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AFFHOAOTWZWBLF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 633.87, ALogP 9.07, HBA 7, HBD 1, PSA 110.37, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)Oc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: XARZVJQNXSCCCD-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 608.74, ALogP 6.92, HBA 9, HBD 2, PSA 145.47, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)Oc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: WRKXDMWMLRJIPF-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 636.79, ALogP 6.76, HBA 9, HBD 2, PSA 145.47, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: FMCIEJJXWBVMBO-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.74, ALogP 6.92, HBA 9, HBD 2, PSA 145.47, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(Cc2noc(=O)[nH]2)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: ZMYMYNVWVNUEGG-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 636.79, ALogP 6.76, HBA 9, HBD 2, PSA 145.47, QED 0.08
Compound (SMILES): CP(=O)(O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
InChIKey: SEXLHAASDZPHOM-VOTSOKGWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.82, ALogP 5.56, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): Cn1cc(C(C(=O)N/C=C/c2ccc(F)c(F)c2)P(C)(=O)O)c2cc(Cl)ccc21
InChIKey: YSTBMZYRZAUFPV-BQYQJAHWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.8, ALogP 4.84, HBA 3, HBD 2, PSA 71.33, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(C)c4[nH]nc(N)c34)cc2)c1
InChIKey: FPQYONGXMYWJCL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.44, ALogP 5.07, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: MUUMAOMIQCDWLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.44, ALogP 4.77, HBA 4, HBD 4, PSA 105.06, QED 0.4
Compound (SMILES): CCP(=O)(O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
InChIKey: OQZFHRRYYSVINB-BQYQJAHWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 455.85, ALogP 5.95, HBA 3, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CP(=O)(O)C(C(=O)NCCc1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
InChIKey: YWRCQCSBIGFKMK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 443.84, ALogP 5.13, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: CQQHPXAPMGAALV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.58, ALogP 5.24, HBA 5, HBD 4, PSA 108.3, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: GRFMNFFXDFTYNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.58, ALogP 4.48, HBA 6, HBD 4, PSA 117.53, QED 0.31
Compound (SMILES): OCCNc1c2ccccc2nc2c1[nH]c1ccccc12
InChIKey: TYFHDUKKZIHAGM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase derived from human K562 cell extract incubated for 30 mins by TRAP assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 277.33, ALogP 3.27, HBA 3, HBD 3, PSA 60.94, QED 0.54
Compound (SMILES): OCCCNc1c2ccccc2nc2c1[nH]c1ccccc12
InChIKey: JUEOQJVHSJPTPO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase derived from human K562 cell extract incubated for 30 mins by TRAP assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 291.35, ALogP 3.66, HBA 3, HBD 3, PSA 60.94, QED 0.5
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1
InChIKey: LLPHJJUTLVBKGR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.49, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1
InChIKey: KXGKWKJLQVNQML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.44, ALogP 4.77, HBA 4, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4CCO)cc2)c1
InChIKey: GRWZZLSYMYWWDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.47, ALogP 4.23, HBA 5, HBD 4, PSA 105.2, QED 0.4
Compound (SMILES): CN(C)CCNc1c2ccccc2nc2c1[nH]c1ccccc12
InChIKey: OVHILEKSMJQXOW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase derived from human K562 cell extract incubated for 30 mins by TRAP assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.4, ALogP 3.84, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): CCCCCOC(COc1ccc(Cc2noc(=O)[nH]2)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: YZLZEXBVVJLLBY-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.55, ALogP 3.25, HBA 9, HBD 2, PSA 145.47, QED 0.23
Compound (SMILES): Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: KHQLSBOHZQJRPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(F)c4[nH]nc(N)c34)cc2)c1
InChIKey: NSKBZEAMNHXVRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(Br)c4[nH]nc(N)c34)cc2)c1
InChIKey: KJIQOAPOQQAKNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2c1[nH]c1ccccc12
InChIKey: CTDCVGDSVHUYMA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.42, ALogP 4.23, HBA 3, HBD 2, PSA 43.95, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3ccccc3C2)c(O)c(O)c1O
InChIKey: BHMAXGYZHGTXAG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from human recombinant Bcl2 by FP-based binding assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 327.38, ALogP 3.13, HBA 4, HBD 3, PSA 81, QED 0.74
Compound (SMILES): CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIKey: MSGQUTXPOGRULO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from human recombinant Bcl2 by FP-based binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 679.82, ALogP 3.78, HBA 8, HBD 4, PSA 164.55, QED 0.16
Compound (SMILES): CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: XUJQPDQURBZEGJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 670.7, ALogP 7.62, HBA 4, HBD 2, PSA 115.22, QED 0.13
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: ZBWAOEUPXWDTQS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.38, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c34)cc2)c1
InChIKey: LXNNTWRSZCNLBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.56, ALogP 4.77, HBA 5, HBD 4, PSA 125.37, QED 0.3
Compound (SMILES): COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: CPMMIVUAUOMULB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.5, ALogP 4.79, HBA 5, HBD 4, PSA 114.29, QED 0.31
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: AIJAWYPJPRORGK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 391.36, ALogP 4.85, HBA 2, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1coc2ccccc12)P(=O)(O)O
InChIKey: VKKQKJLANFGNJN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.32, ALogP 4.44, HBA 3, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12
InChIKey: JEZDURDPMARJKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.43, ALogP 3.61, HBA 4, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4CCN3CCOCC3)cc2)c1
InChIKey: IOEOFPWILLIIMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.58, ALogP 4.57, HBA 6, HBD 3, PSA 97.44, QED 0.38
Compound (SMILES): COCCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)cccc21
InChIKey: VAWVZAYWTUKBNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 433.49, ALogP 5.02, HBA 5, HBD 3, PSA 94.2, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: GEZMSDKWOULHOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 456.84, ALogP 2.57, HBA 8, HBD 1, PSA 139.58, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: AYVOAOGOGQOXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.87, ALogP 2.96, HBA 8, HBD 1, PSA 139.58, QED 0.29
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1c[nH]c2ccccc12)P(=O)(O)O
InChIKey: BTRJCBFYYHFVKD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.34, ALogP 4.18, HBA 2, HBD 4, PSA 102.42, QED 0.4
Compound (SMILES): Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2ccccc21
InChIKey: SZKMOUMPHADFFC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.37, ALogP 4.19, HBA 3, HBD 3, PSA 91.56, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIKey: OPVYNMNWPXOEJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.42, ALogP 4.52, HBA 4, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN(C)C)c4[nH]nc(N)c34)cc2)c1
InChIKey: KHIGYHIMVWQYPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 444.54, ALogP 4.7, HBA 5, HBD 4, PSA 108.3, QED 0.33
Compound (SMILES): CCN(CC)CCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: ILTQFFVJLSZIER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.59, ALogP 5.49, HBA 5, HBD 4, PSA 108.3, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn2)cc1
InChIKey: VCRJPKGMKUCDMV-BAQBVXSRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 656.76, ALogP 4.54, HBA 10, HBD 1, PSA 137.02, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: AYFLFDUHWDKMBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 455.85, ALogP 3.32, HBA 8, HBD 0, PSA 113.56, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: CKGUNXIOZYDUPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.88, ALogP 3.71, HBA 8, HBD 0, PSA 113.56, QED 0.27
Compound (SMILES): Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(Cl)ccc21
InChIKey: NADOKDDYJDHJLL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.81, ALogP 4.84, HBA 3, HBD 3, PSA 91.56, QED 0.41
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1csc2ccccc12)P(=O)(O)O
InChIKey: LPHBVSCWPNQEHS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.39, ALogP 4.91, HBA 3, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: XUAVZPFKUWDJJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.41, ALogP 3.88, HBA 3, HBD 4, PSA 95.83, QED 0.58
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4CCCCC4)cc3)c12
InChIKey: ICAGRINJJFYTOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 334.42, ALogP 4.33, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: TWVXVSDWFBDEBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.55, ALogP 4.6, HBA 5, HBD 4, PSA 108.3, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: ZWLPFMJOMZEBOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.59, ALogP 4.51, HBA 5, HBD 4, PSA 102.31, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(F)c2)cc1
InChIKey: ZIJAAKWZKQPLAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 530.87, ALogP 2.9, HBA 11, HBD 0, PSA 165.93, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO)c(F)c2)cc1
InChIKey: BFYAJFVJEOCYNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.84, ALogP 2.35, HBA 6, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIKey: QDGGZDBYCDBSGQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from human recombinant Bcl2 by FP-based binding assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 510.61, ALogP 3.65, HBA 6, HBD 4, PSA 127.17, QED 0.36
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIKey: HUJXISJLAPAFBO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.84, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: VVCCQOIZUNRHOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DMTDZFGYURLLKX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: FFNPFJOEAUFBBY-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 2, PSA 105.1, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCOC(COCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: MMSFNIWHYXPAGS-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476.66, ALogP 6.53, HBA 6, HBD 1, PSA 86.58, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: RXTNOSOLPSMBDU-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.74, ALogP 7.7, HBA 6, HBD 1, PSA 86.58, QED 0.14
Compound (SMILES): Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(C)(=O)O)c2cc(Cl)ccc21
InChIKey: DUKXGYAXMZVWHC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.84, ALogP 5.56, HBA 3, HBD 2, PSA 71.33, QED 0.42
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: RPCMGDNNIFRGGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: XTKIFGMBONJHTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: YHFOQUQUEBKFBJ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 538.73, ALogP 7.71, HBA 6, HBD 1, PSA 86.58, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO)c(F)c2)cc1
InChIKey: DYWFOLSWNLEAHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.87, ALogP 2.74, HBA 6, HBD 2, PSA 107.44, QED 0.57
Compound (SMILES): CP(=O)(O)C(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
InChIKey: GZXIXQPDOFCECC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.87, ALogP 6.29, HBA 3, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): CP(=O)(O)C(C(=O)Nc1ccc2ccccc2c1)c1cccc2ccccc12
InChIKey: VXYXPGRIZHRRFH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.39, ALogP 5.57, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: ZVVIKPIHXSNXJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: BNFKHGHCITYDOT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.44, ALogP 5.02, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1cccc(OC)c1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: CTKAZXWKMOZQIA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 568.76, ALogP 7.72, HBA 7, HBD 1, PSA 95.81, QED 0.12
Compound (SMILES): CCP(=O)(O)C(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
InChIKey: JPMMULCSPWAVKM-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.89, ALogP 6.68, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)c1ccccc1
InChIKey: RPCJHNXQLYCBOF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 491.94, ALogP 6.98, HBA 3, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): C[N+]1(CC(=O)c2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: LETHFKJQPLZEST-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 440.57, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.46