lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-KDJFERLWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C(=O)OCC(Cl)(Cl)Cl)cc2)C1C#Cc1ccccc1
InChIKey: ICBYHXVUZSOVQZ-VEWQFJOQSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 652.96, ALogP 7.62, HBA 7, HBD 1, PSA 94.42, QED 0.12
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5C(C)CN(Cc6ccccc6)CC5C)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: VUVGQLFAXVEYSN-UXODDZADSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 911.11, ALogP 6.98, HBA 14, HBD 5, PSA 199.92, QED 0.1
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)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: DBVKKUZWKVDDFE-HBEKSAQNSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 807.94, ALogP 3.87, HBA 15, HBD 6, PSA 225.94, QED 0.11
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: VJMGHCZAAFBQOG-MOPGFXCFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.47, ALogP 1.24, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VBZGAESQTIHMPD-BOPFTXTBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-OAHLLOKOSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccccc1
InChIKey: HLGROQBDTIFHFA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 296.41, ALogP 5.58, HBA 1, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cc1ccccc1[C@@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-UFYCRDLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): Oc1cc(NCCCCc2ccccc2)nc(O)n1
InChIKey: XSLOANVLFKOGRT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of catabolic activity of human thymidine phosphorylase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.31, ALogP 2.32, HBA 5, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cccn(C)c2=O)c1
InChIKey: HLEXEUROULQVOE-OQERGNBTSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 592.83, ALogP 6.76, HBA 4, HBD 2, PSA 70.13, QED 0.21
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccccc2)ccc1O
InChIKey: ISHGIHUSXUJBAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.37, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): CC1(C)CCC[C@H](NC(=O)[C@H](Cc2ccccc2)CN(O)C=O)C(=O)N1CC(=O)O
InChIKey: PWWQUDACQHLHAI-SJORKVTESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.48, ALogP 1.05, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
InChIKey: QSQZXLYXKLWOQU-SJORKVTESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 441.44, ALogP 0.69, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): Fc1ccc(N(CCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QRXKIUOQVSOXIG-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.59, ALogP 5.74, HBA 3, HBD 0, PSA 9.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DVKIICSQTRTPIE-BOPFTXTBSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
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)OC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GKPUICHRLKJGEQ-MHYOEGMOSA-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 596.54, ALogP 0.49, HBA 12, HBD 5, PSA 232.65, QED 0.16
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCN(C=O)CC3)cc1)C(=O)N2
InChIKey: GOJTWENDGDLCOU-AQTBWJFISA-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 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 347.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3cc(F)ccc32)cc1
InChIKey: LOKIDPYAWKSLHG-DHDCSXOGSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 282.32, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: SYQIFPOSGNRRCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.48, ALogP 7.38, HBA 1, HBD 0, PSA 17.07, QED 0.27
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2
InChIKey: KBPBXFBACWNRGQ-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
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)C1CCCCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GSVARVSEQLLQDR-IHQVGLRUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 648.66, ALogP 1.84, HBA 11, HBD 5, PSA 223.42, QED 0.15
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)CCCCCCc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DZXNRBMUXIGTCI-NPMPBPQBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 726.77, ALogP 3.45, HBA 11, HBD 5, PSA 223.42, 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)CCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: KDQLIIGACCCWEH-HYACEJNMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 622.62, ALogP 1.45, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2)CC1
InChIKey: BWIHZZBWTTUUMW-WQRHYEAKSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.29, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: MUGIIZXLOBYZRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 283.33, ALogP 2.44, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UFJUEKAJZPTZED-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 780.86, ALogP 5.18, HBA 7, HBD 6, PSA 209.94, QED 0.03
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 507.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant carboxylesterase 2 after 5 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: ZWDQTNWLXALTOV-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 412.51, ALogP 2.46, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1C#Cc1ccccc1
InChIKey: MOUCZLGFFQYULK-KDJFERLWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 522.56, ALogP 6, HBA 7, HBD 1, PSA 111.26, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: KHVKUGBUCSPTEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 280.37, ALogP 5.82, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NVOGZCACYSGYEQ-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.43, ALogP 2.21, HBA 4, HBD 5, PSA 135.96, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O
InChIKey: NUMNJHZZSGKINB-WJDWOHSUSA-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 349.47, ALogP 5.48, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: YPWYWKIJWOXKKV-QYZOEREBSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C(C)C
InChIKey: DVRJOUXWYVOMLR-IIZANFQQSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1
InChIKey: ZKQFFTQZNAYNHR-IIZANFQQSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 713, ALogP 2.59, HBA 9, HBD 5, PSA 157.3, QED 0.15
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: ZLNCESPOURPNRZ-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.51, ALogP 2.17, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCO)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: QBOWMQHTHPHCEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 632.16, ALogP 5.34, HBA 8, HBD 1, PSA 93.25, QED 0.15
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN3CCCCC3)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: RIDDCLHNDOXTES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 732.85, ALogP 7.2, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: JPTZDOYPNCQOTF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 816.68, ALogP 6.59, HBA 7, HBD 5, PSA 201.82, QED 0.02
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: NFDNOGJHVSTSMJ-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 730.81, ALogP 5.72, HBA 6, HBD 5, PSA 184.5, QED 0.04
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: RZDRBCYADHCOMG-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 579.71, ALogP 4.55, HBA 9, HBD 3, PSA 130.22, QED 0.27
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: STVKLDUINKMZFE-RQNOJGIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 593.74, ALogP 4.56, HBA 10, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2O)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: CUXNTHDWTOIIMW-AOIWGVFYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OCCCc5ccccc5)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: FITGRBQIDXHFKH-URSIIAADSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 842.98, ALogP 7.03, HBA 13, HBD 5, PSA 202.67, QED 0.05
Compound (SMILES): Nc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)O)cc1
InChIKey: SYTRFHCIZVUCAW-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 427.53, ALogP 2.04, HBA 5, HBD 4, PSA 112.73, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCC(N)=O
InChIKey: LYRFLYHAGKPMFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.5, ALogP 5.73, HBA 1, HBD 1, PSA 43.09, QED 0.36
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CS2
InChIKey: HBMANHCNJOZOFR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Compound was tested in vitro for inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 264.35, ALogP 4.09, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): COc1ccc(CSCC(CP(=O)(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: KKRBZYCHOUTMBU-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 742.84, ALogP 6, HBA 7, HBD 5, PSA 172.84, QED 0.07
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BVNHOVTUHKATJL-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 730.8, ALogP 6.85, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWTYDGJEOHWGQD-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 822.94, ALogP 6.2, HBA 7, HBD 6, PSA 209.94, QED 0.02
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: NSEUBMXNDPFXNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.84, ALogP 3.09, HBA 8, HBD 3, PSA 117.54, QED 0.59
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)CC1CCCCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PGBNLDLXVYLXPH-VHGNZEIKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 662.68, ALogP 2.23, HBA 11, HBD 5, PSA 223.42, QED 0.14
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)CCCCCCC)[C@H]2OC(=O)CCCCCCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SDYCYDOHPCJRAF-GMFSOOEJSA-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 790.9, ALogP 5.53, HBA 12, HBD 4, PSA 229.49, QED 0.04
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC(C)(C)C)C1C#Cc1ccccc1
InChIKey: RGZOHEBUZCVHPO-SLEBQGDGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.54, ALogP 5.69, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: IMYFITBNCNWHTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 299.4, ALogP 3.02, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: YKNNRQLCQGQFRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 317.78, ALogP 3.09, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCOCC1
InChIKey: HWYVKCUPNWXZEO-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: Q44079
Assay: Inhibition of Aeromonas hydrophila beta lactamase CphA at pH 8.0
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc([N+](=O)[O-])c2)C1C#Cc1ccccc1
InChIKey: KAVHLYKTLFUDAT-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 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 522.56, ALogP 6, HBA 7, HBD 1, PSA 111.26, QED 0.13
Compound (SMILES): CCNC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccccc1
InChIKey: LAUAHTKVQCTPPE-XTCLZLMSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 414.51, ALogP 4.48, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: CUOAJTWWAXWPJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.7, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: HMFWWORRYDWEDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 333.84, ALogP 3.67, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)SCC)C1C#Cc1ccccc1
InChIKey: LTYFMANTRJNYFG-YYDJUVGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 431.56, ALogP 5.63, HBA 5, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): C=C(/C=C/C=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: UHQJHBGTDKDTSP-FIFLTTCUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Dissociation constant for binding to Retinoic acid receptor RXR-alpha
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 324.46, ALogP 5.42, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): C[C@@H]1Cn2c3c(c4cccc(c42)CN1)CCCC3
InChIKey: PLKPDLXQRNKCDT-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: Ki = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 240.35, ALogP 3.01, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCCCC1
InChIKey: FEOKYCHGJRHIDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 254.38, ALogP 3.4, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): O=C([O-])CO[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: XLGYOVWWJFRDAD-VOXFAHSRSA-K
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP synthase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.17, ALogP -1.29, HBA 6, HBD 5, PSA 170.82, QED 0.37
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC[Si](C)(C)C)C1C#Cc1ccccc1
InChIKey: AKRHLWNVWLWHEH-AZPGRJICSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.67
Compound (SMILES): Cc1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: JOOZQMAAEHQNSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: Ki = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 240.35, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccccc3-c3ccc(C(=O)O)cc3)ccc21
InChIKey: KAGVSHRIUMYRQG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.52, ALogP 7.07, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC1=C(CC/C(C)=C\c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BTFYSNDGWSYEGA-PFONDFGASA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.45, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CCC[C@H](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)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-HUNVPQJGSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](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)C(=O)C(=O)NC(C)CC
InChIKey: VDTVFWIEFFGHNK-JJWLOOSDSA-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 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 655.84, ALogP 2.16, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCCC1
InChIKey: CJMKQMOGWDZRAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.35, ALogP 3.01, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCC)C1C#Cc1ccccc1
InChIKey: ZRZNQQKUQJSWCU-XTCLZLMSSA-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 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.56, ALogP 5.63, HBA 5, HBD 1, PSA 58.89, QED 0.38
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: RIOJMNDNYHZZFM-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 787.69, ALogP 6.96, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): Cc1cc2c3c(c1)c1c(n3CCNC2)CCC1
InChIKey: CEQIGJXBXWLXPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2A receptor in CHO cells using 8-OH-DPA radioligand
Measurement: Ki = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.32, ALogP 2.54, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC(OC)c2ccccc2)C1C#Cc1ccccc1
InChIKey: CKUOMENNSDBZLX-UUDCSCGESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 521.61, ALogP 6.28, HBA 6, HBD 1, PSA 77.35, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccccc1
InChIKey: DGRFYZXGLMGURO-YYDJUVGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.49, ALogP 4.91, HBA 5, HBD 1, PSA 68.12, QED 0.43
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OC(c5ccccc5)c5ccccc5)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: MUPFBVFVAWNWMI-MFGIWUPUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 891.03, ALogP 8.19, HBA 13, HBD 5, PSA 202.67, QED 0.05
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC5CCCCCCCCCCCCCC5)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: RKZCVAUKEANONJ-XQHDKERJSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 932.21, ALogP 9.82, HBA 13, HBD 6, PSA 205.47, QED 0.07
Compound (SMILES): O=C([O-])c1cc(OC(C(=O)[O-])P(=O)([O-])O)cc(OP(=O)([O-])O)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: GOMCBQZQHUNFIH-UHFFFAOYSA-J
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP synthase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.12, ALogP -0.18, HBA 6, HBD 6, PSA 208.12, QED 0.34
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2
InChIKey: IHZBEOZNOCNBRM-OWBHPGMISA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: RFNUTMXSNZMOSL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 718.8, ALogP 5.66, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccco1
InChIKey: STDSMFMGPYMGRQ-MEMLXQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 516.65, ALogP 4.02, HBA 10, HBD 2, PSA 110.5, QED 0.38
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)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2OC(=O)CCCCCCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DBKOERUHHMBPJD-HXMDHCEASA-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 816.94, ALogP 5.79, HBA 12, HBD 4, PSA 229.49, QED 0.03
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: KROUOYBJLNWSQP-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 428.51, ALogP 2.17, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2O)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: PZFLXTZQOMZXKM-AOIWGVFYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.51, ALogP 2.17, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-AABGKKOBSA-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 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: KATXVTYZSYJWKY-AFDOQIGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.51, ALogP 5.57, HBA 5, HBD 1, PSA 68.12, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1cc2ccccc2o1
InChIKey: KVVBFLRXVLJDSU-NJNXFGOHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 431.49, ALogP 5.77, HBA 6, HBD 1, PSA 81.26, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccco1
InChIKey: DUQXIKWLVFOZKI-HEHNFIMWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 381.43, ALogP 4.62, HBA 6, HBD 1, PSA 81.26, QED 0.58
Compound (SMILES): CCCC(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(=O)C(=O)NC(C)CC
InChIKey: LHYXNPHHRXIDQE-VGTGIRBZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.81, ALogP 1.77, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-BUAFSUBRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CCC[C@H](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)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-RKISWGBFSA-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): C/C(=C/c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIKey: IXFGZAXVTMBUTB-OWBHPGMISA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
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)NC(CC(F)F)C(=O)C(=O)NC1CC1)C(C)C
InChIKey: HYVLYYPWCWLTTF-WZPFJYAPSA-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 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 647.72, ALogP 0.99, HBA 8, HBD 4, PSA 179.56, QED 0.22
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
InChIKey: KUWUBXQLTZZSCW-YKICWSMBSA-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 711.81, ALogP 2.59, HBA 8, HBD 4, PSA 179.56, QED 0.2
Compound (SMILES): Cc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1
InChIKey: MUUFSQHEJSEUOA-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: BDYFZQDNIIZQQW-JSRHHAARSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 711.87, ALogP 2.65, HBA 7, HBD 4, PSA 163.01, QED 0.13
Compound (SMILES): COCn1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccc1=O
InChIKey: WEXGSFGAVGLVMG-NGFHQYDQSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 622.85, ALogP 6.83, HBA 5, HBD 2, PSA 79.36, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc(=O)n(C)c2)c1
InChIKey: ZJBDAZDSQLFTCP-OQERGNBTSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 592.83, ALogP 6.76, HBA 4, HBD 2, PSA 70.13, QED 0.21
Compound (SMILES): CC(NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: GKNHTZOPKGQBHE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.63, ALogP 4.38, HBA 5, HBD 4, PSA 147.82, QED 0.2
Compound (SMILES): CCCCCCCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QUIDRRLYQSJQMX-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 674.78, ALogP 6.42, HBA 5, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XYZHDRSTLPUTBX-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 716.78, ALogP 6.46, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): O=C(O)c1ccc(CC(S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)cc1
InChIKey: UPXHWLJPBPKWGV-FQZXCLDYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.52, ALogP 1.86, HBA 6, HBD 5, PSA 144.24, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1cccs1
InChIKey: CCRZYBMHPJGDDX-HEHNFIMWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 397.5, ALogP 5.09, HBA 6, HBD 1, PSA 68.12, QED 0.54
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(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WREJHQHCOHIGLU-KGHFQXIMSA-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 622.58, ALogP 0.85, HBA 12, HBD 4, PSA 229.49, QED 0.14
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RZDDQWJXBRPPTM-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.71, ALogP 4.77, HBA 6, HBD 5, PSA 163.61, QED 0.12