lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)cc(Cl)nc32)[C@@H](O)C1O
InChIKey: OMLNYKJQFLJMTQ-CRTQUJCASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.88, ALogP 1.83, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): O=C1N(Cc2ccc(CBr)cc2)C(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1Cc1ccc(CBr)cc1
InChIKey: FFXHPSLWFWPPON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV-1 protease
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 696.42, ALogP 8.32, HBA 2, HBD 1, PSA 60.85, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@H]5CC[C@@H]4C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: ISCMQUQGLIDHBV-LFWISAHLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.83, ALogP 7.85, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@@H]5CC[C@H]4C5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: ISCMQUQGLIDHBV-JLDIWXBFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 576.83, ALogP 7.85, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCCC4CC5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: XLRPEXGZFCCNIN-ZDVODEEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 590.86, ALogP 8.38, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCN1CCN(C)CC1
InChIKey: ZSDWKYZVMQPHIB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 467.62, ALogP 4.93, HBA 6, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: FWFISWZSIAJQSO-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.37, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)ccc1NC(=O)Nc1ccccc1C
InChIKey: USEDUTJSKDZBGX-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 522.6, ALogP 5.1, HBA 6, HBD 4, PSA 142.79, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2nc(CCC(=O)O)cs2)cc1
InChIKey: YOFYASSLUASIEF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](CC(=O)O)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: IRBBMKUIRCTMHW-QGZVFWFLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.37, ALogP 5.49, HBA 4, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCN1CCN(C)CC1
InChIKey: OTAOVHITJRHQLO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 481.64, ALogP 5.32, HBA 6, HBD 0, PSA 46.42, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: VIZRKWWMIFWRJH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.49, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)cc1
InChIKey: YVUDZGKPSPCYKB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): CCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: FRFBYLIZAQERFO-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COC(=O)CCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: VRMXPMBMTRWBBB-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.35, ALogP 2.92, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIKey: HMRLDZHPNDPQNS-JXMROGBWSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FDPS expressed in BL21 gold bacteria
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranes
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCCCC5C5CCCCC54)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: BKSRWLOPOUNWJY-AMMNUJJISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 658.97, ALogP 9.8, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccco1
InChIKey: PGZGBDVILWVGSF-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: XHKNGLNAUZPBHP-HDFSHUSISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.55, ALogP 6.49, HBA 4, HBD 1, PSA 68.9, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QAXXXYINXOAMIX-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.54, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(COCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HCCYYUWFQWPMDZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 696.74, ALogP 5.28, HBA 6, HBD 5, PSA 172.84, QED 0.08
Compound (SMILES): CC(C)CC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZGTPJERIIBYCFG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.7, ALogP 5.11, HBA 5, HBD 5, PSA 163.61, QED 0.11
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
InChIKey: UGZBEZSNPTZBMB-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 534.61, ALogP 7.75, HBA 5, HBD 1, PSA 82.04, QED 0.18
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCN1CCN(C)CC1
InChIKey: QGMMODBBVFVJMR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 495.67, ALogP 5.71, HBA 6, HBD 0, PSA 46.42, QED 0.26
Compound (SMILES): CCc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: MFRZHGSWQHNIEA-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 255.34, ALogP 3.8, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3cccc(C)c32)s1
InChIKey: WIWNKOJNZFTMRN-FLIBITNWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 4.27, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)C(C)(C)c2ccc3[nH]c(-c4cc(C)cc(C)c4)c([C@H](C)CNCCCCc4ccncc4)c3c2)CC1
InChIKey: XMTTVOWPPRXBMY-GDLZYMKVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 657.92, ALogP 6.33, HBA 5, HBD 2, PSA 98.4, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: YRQYJAAMCSTHMK-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 665.92, ALogP 7.92, HBA 5, HBD 2, PSA 90.56, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC(C)(C)C4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: VSKOOHMDISQKAR-HHHXNRCGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 564.82, ALogP 7.71, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCC(N2CCCCC2)CC1
InChIKey: LZBBZUWWQMKLNP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 577.82, ALogP 7.8, HBA 6, HBD 0, PSA 46.42, QED 0.16
Compound (SMILES): O=C(O)CN1CCCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: SLHZGQUSIZGOKT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer B) against Angiotensin I converting enzyme
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 362.43, ALogP 1.52, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@@H](C)N1
InChIKey: ZFYKCNUOELWCKS-HUUCEWRRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 479.26, ALogP 5.39, HBA 3, HBD 1, PSA 20.2, QED 0.54
Compound (SMILES): OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HPCHCQKXJNQWHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by displacement of [3H]citalopram in rat brain
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.59, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIKey: QBAOBDKNTDWTHR-YFVJMOTDSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1
InChIKey: NICLGLCYSXNRKC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 509.7, ALogP 6.1, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@H]5CCCC[C@H]5C4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: GVCFXLOSGDFPGG-UVQPCEMDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 604.88, ALogP 8.49, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: IAOSIUSNGUBCRR-WJOKGBTCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells stably expressing the human GnRH receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 608.92, ALogP 8.98, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: RSEXIUPHAVGKPO-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: BFCVOTGOHBEFMZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 659.23, ALogP 5.91, HBA 8, HBD 0, PSA 76.26, QED 0.12
Compound (SMILES): O=C(O)CN1CCCCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: IWMWMWOLUJRIHO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer B) against Angiotensin I converting enzyme
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 376.45, ALogP 1.91, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCCC(=O)O)on2)cc1
InChIKey: MTTJAKXIRMNNOV-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.6, ALogP 5.48, HBA 5, HBD 4, PSA 133.56, QED 0.26
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYEWWEJMOUDCMM-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 554.69, ALogP 8.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: KASBLUIPHVTDNF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.49, ALogP 4.94, HBA 4, HBD 1, PSA 59, QED 0.49
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIKey: WUZIMDSVRIBNNI-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.69, QED 0.43
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: FVPBGVSRZODROA-OENAJUHDSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 932.21, ALogP 9.77, HBA 13, HBD 5, PSA 196.68, QED 0.11
Compound (SMILES): CCCCCN(CCCCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: UGDADLIZAWSSOL-OBZSDQAPSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 864.09, ALogP 8.06, HBA 13, HBD 5, PSA 196.68, QED 0.05
Compound (SMILES): Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XGYOTQXZXBRBNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by displacement of [3H]citalopram in rat brain
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.54, ALogP 5.31, HBA 3, HBD 0, PSA 9.72, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)o2)cc1
InChIKey: RTTRCNDKNNRWCA-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): Cn1cccc1/C=C1\C(=O)Nc2ccccc21
InChIKey: WSUCIBGSTGQSRL-XFXZXTDPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 224.26, ALogP 2.52, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIKey: UUKMQWDTHJLSMU-WDZFZDKYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 255.23, ALogP 2.42, HBA 3, HBD 2, PSA 88.03, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Br)cc2)c2ccccc21
InChIKey: NQKLYDSSGXCLDH-UVTDQMKNSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.18, ALogP 3.97, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(O)CN1CCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: HQZJWSMNDGZOHU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer B) against Angiotensin I converting enzyme
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 334.37, ALogP 0.74, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cccc(Cl)c1
InChIKey: WYBFHVSAXDKMJV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 743.25, ALogP 5.63, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): CCCN(CCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: SHTYTMDHPPIUFN-XYFJGSFFSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 807.98, ALogP 6.5, HBA 13, HBD 5, PSA 196.68, QED 0.08
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCC)[C@H]2OC(=O)CCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SVFVLTOWILALBP-VHGNZEIKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 > 147 nM (pChEMBL 6.833000183105469)
Descriptors: MW 678.68, ALogP 2.41, HBA 12, HBD 4, PSA 229.49, QED 0.11
Compound (SMILES): CC[C@H](C)C(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIKey: CNBLRHGKXWVHOC-WUWAHRIXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.49, ALogP 2.26, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IILKLIPGEXMTPN-WFRJPOHTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.59, ALogP 6.9, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CN(C)C(=O)CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ZOLZTTFIWWNGSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 673.21, ALogP 5.44, HBA 8, HBD 0, PSA 93.33, QED 0.13
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)[nH]1
InChIKey: ODBURYRLZZGLFM-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Br)cc1
InChIKey: INAOSTJXLBNFMV-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.16, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccc(N)cc1
InChIKey: FFUDKHMUBGWKAN-VCZPBOOASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 432.52, ALogP 5.15, HBA 6, HBD 2, PSA 94.14, QED 0.36
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIKey: QEVFARCJUDGBHM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.45, ALogP 2.57, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3cc(N)ccc32)C[C@@H](C)N1
InChIKey: DAVHXSIZTCBGJE-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.48, ALogP 3.45, HBA 4, HBD 2, PSA 46.22, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: OELGWRAGKMPJIK-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 560.28, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(=O)O
InChIKey: HJVMRSUWCAIKRY-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.54, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(O)c1cc(OP(=O)([O-])O)cc(OP(=O)([O-])O)c1.[Na+].[Na+]
InChIKey: KEIFPVBGKXHYJP-UHFFFAOYSA-L
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP synthase
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 314.08, ALogP 0.33, HBA 5, HBD 5, PSA 170.82, QED 0.48
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: ZWDQTNWLXALTOV-CEXWTWQISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.51, ALogP 2.46, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIKey: NCZWZXBHVMINHY-LDTOTXGLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.54, ALogP 2.85, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)cc1
InChIKey: CDOJKZDWTVBCIP-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccncc1
InChIKey: XDRWPNFSYGIPSG-RELWKKBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.46, ALogP 4.42, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc(I)c2)C1C#Cc1ccccc1
InChIKey: DRFFKZSHHHRKIZ-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 603.46, ALogP 6.69, HBA 5, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C(F)(F)F)cc2)C1C#Cc1ccccc1
InChIKey: APNQNNYXRNUXIN-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.56, ALogP 7.11, HBA 5, HBD 1, PSA 68.12, QED 0.2
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cc(Cl)ccc1O
InChIKey: WUXSSALNWBMRKU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 759.24, ALogP 5.33, HBA 7, HBD 7, PSA 203.87, QED 0.02
Compound (SMILES): C/C(=C/c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-PEZBUJJGSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCC(C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: LUMJPDRAPAWHEN-HNCLKECISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCV protease using replicon assay in rats
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 663.77, ALogP 1.62, HBA 8, HBD 4, PSA 179.56, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: YBKIXZLAGGQYMQ-SSARXRJASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against Protease using replicon assay in rats at 25 uM concentration
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2OC(=O)CCCCCCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LLYBDPVYBGSQHK-VQWJLTMZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 664.7, ALogP 2.62, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MERYKHOGOUEPIA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 602.67, ALogP 4.29, HBA 4, HBD 5, PSA 154.38, QED 0.13
Compound (SMILES): NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UERCGTJUVRFNRO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 746.71, ALogP 4.66, HBA 10, HBD 4, PSA 251.33, QED 0.06
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)C(S)Cc1ccc(F)cc1
InChIKey: MSNIEXCUVQMNJE-YTYFACEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 446.5, ALogP 2.31, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)cc1
InChIKey: LQAZEFOQORVDKT-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human glycosylated N-terminal catalytic ACE domain using Cbz-Phe-His-Leu substrate by fluorogenic end point activity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cccc(C2CCC(C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c1
InChIKey: IXMHJODCXNUKGY-MHJFOBGBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P61922
Assay: Inhibition of GABA aminotransferase in mouse brain homogenates using GABA and alpha-ketoglutarate as substrates preincubated for 30 mins followed by beta-NADP addition and measured for 20 mins by spectrophotometric method
Measurement: IC50 = 39720 nM (pChEMBL 4.400000095367432)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCC(CO)NCC
InChIKey: NBFXPOZVZVLLKA-UHFFFAOYSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: Inhibition of secretory PLA2 activity in porcine pancreas using [3H]-oleate labelled membranes at a concentration of 10 uM
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 285.52, ALogP 5.05, HBA 2, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2O)CC[C@H]1C(=O)O)C(S)Cc1ccc(Cl)cc1
InChIKey: GRBDVLQGSAADPT-FQZXCLDYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.95, ALogP 2.82, HBA 5, HBD 4, PSA 106.94, QED 0.47
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: BJZUXYGUBISHCC-JWQCQUIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.64, ALogP 6.52, HBA 3, HBD 0, PSA 9.72, QED 0.33
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: YMLWABRCWIGFAK-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 532.51, ALogP 7.44, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: ORGCRESQMYXKGH-DNQXCXABSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at Serotonin transporter using [3H]citalopram as radioligand from rat brain
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.53, ALogP 7.16, HBA 3, HBD 0, PSA 9.72, QED 0.31
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C)cc2)C1C#Cc1ccccc1
InChIKey: ZPKVCNGXWOULFC-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 491.59, ALogP 6.4, HBA 5, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc(C)c2)C1C#Cc1ccccc1
InChIKey: DBSPMHOHMIVWJS-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.59, ALogP 6.4, HBA 5, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)(C)C
InChIKey: VFWYFMOQNQFNHZ-GLDQWNPASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCV protease using replicon assay in rats
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 725.84, ALogP 2.98, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCC(C)NC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C
InChIKey: QUVLZTNEDCEQHT-ZAYREKHFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCV protease using replicon assay in rats
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 677.79, ALogP 2.01, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC(OC)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1
InChIKey: IVHLUONAITWGBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.48, ALogP 4.87, HBA 4, HBD 0, PSA 31.35, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: BUQAUHAWFXKDNS-IOCOHYSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 293.34, ALogP 1.54, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BIIOOWPFSOAZSO-PSXOHVDKSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Activity of peptidic agonists on h-CRF2-alpha receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 4696.32
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@@H](C)N1
InChIKey: MLOKWTVQPPKSAR-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.47, ALogP 3.78, HBA 5, HBD 1, PSA 63.34, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SOHLANGNFXOOEF-UVTDQMKNSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCCC2)cc1
InChIKey: YKIYMEVKKILHAK-JXAWBTAJSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.39, ALogP 4.17, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: GPIVAXYAJQADBC-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 290.37, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48