lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1
InChIKey: IMSNMXOGTCRJBF-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.57, ALogP 4.5, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccc3)c2=O)c1
InChIKey: IMSNMXOGTCRJBF-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.57, ALogP 4.5, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: IBPYIYGEVVBWIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.38, ALogP 2.14, HBA 9, HBD 2, PSA 126.08, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(Br)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: MQFKOLKTXURXMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase assay CEM-SS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.08, ALogP 5.16, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccccc1
InChIKey: SJTYUWYMRLXRKL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 572.69, ALogP 4.13, HBA 9, HBD 1, PSA 113.68, QED 0.3
Compound (SMILES): CC(C)C(CP(=O)([O-])C(Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: UYABWFPJCYKTMY-RRUBAPQTSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 747.83, ALogP 4.93, HBA 7, HBD 7, PSA 212.94, QED 0.05
Compound (SMILES): CC(C)C(CP(=O)([O-])C(Cc1ccccc1)NC(=O)[C@H](CCCCN)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: JYRQNMYKDAJDPS-HECTZNDVSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 691.79, ALogP 2.55, HBA 7, HBD 7, PSA 220.78, QED 0.07
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: IODMQZIAQOJQSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 550.71, ALogP 4.99, HBA 4, HBD 6, PSA 141.82, QED 0.15
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: LXWHNYYETIMYQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 606.82, ALogP 6.55, HBA 4, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): CCCCCCCNC1CC=C(c2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: KGWDYAXPDYLSAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 353.51, ALogP 4.76, HBA 2, HBD 3, PSA 70.91, QED 0.57
Compound (SMILES): COP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC
InChIKey: VEWSCWAQAWNFDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 441.38, ALogP 0.41, HBA 8, HBD 5, PSA 185.42, QED 0.18
Compound (SMILES): CC(C)(C)c1nc(-c2ccccc2)c(-c2ccncc2)[nH]1
InChIKey: BLKJOLSDZYCWHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 277.37, ALogP 4.44, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(N)(=O)=O)cc2)c2nc(-c3ccco3)nn12
InChIKey: DZOGQCZPZSZUPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.45, ALogP 1.21, HBA 10, HBD 2, PSA 160.22, QED 0.43
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CC(C)CC(CP(=O)([O-])C(Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: AGGAEQNNBZEFHK-UAWSZWSBSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was tested for inhibitory activity against Endothelin-converting enzyme isolated from guinea pig lung membrane.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 683.74, ALogP 6.86, HBA 5, HBD 5, PSA 157.82, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)P(=O)([O-])CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: REDJHTMKTFRCCY-CAFBKAPRSA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was tested for inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 763.85, ALogP 3.69, HBA 8, HBD 7, PSA 233.09, QED 0.06
Compound (SMILES): Nc1nc2c(cnn2CCCc2cc3c(cc2S(=O)(=O)O)OCO3)c2nc(-c3ccco3)nn12
InChIKey: KMTCPHIXCANCDM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells; ranges from 5697-7171
Measurement: Ki = 6392 nM (pChEMBL 5.190000057220459)
Descriptors: MW 483.47, ALogP 1.92, HBA 12, HBD 2, PSA 172.89, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: QTZKVEDESUEFBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 107-181
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 439.46, ALogP 2.2, HBA 10, HBD 2, PSA 154.43, QED 0.38
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c2nc(-c3ccco3)nn12
InChIKey: AFJNCGQVDPTGRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 5297 nM (pChEMBL 5.28000020980835)
Descriptors: MW 549.44, ALogP 3.03, HBA 10, HBD 1, PSA 137.44, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: UIVHXYHBMDPWME-HFLPBZFISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.38, ALogP 0.77, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2cc3[nH]cnc3cc2n1
InChIKey: NMWJDNXABGLWBW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase type 5 (PDE5) of human platelets
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 320.35, ALogP 3.67, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCC(NP(=O)(O)O)C(=O)O)C2)cc1
InChIKey: UWCYLFSXUUUWGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.33, ALogP -0.89, HBA 6, HBD 7, PSA 207.42, QED 0.15
Compound (SMILES): N[C@H](C(=O)N1C[C@H](F)[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: PKKRAIPZCYLNRN-ATIWLJMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.45, ALogP 2.32, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: PKKRAIPZCYLNRN-ZKXLYKBJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.45, ALogP 2.32, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIKey: KOODOTIAJCOLNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Binding affinity towards rabbit aldose reductase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.35, ALogP 1.89, HBA 5, HBD 1, PSA 104.89, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2
InChIKey: MJKADKZSYQWGLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 1.71, HBA 5, HBD 2, PSA 85.94, QED 0.85
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FOSSHOAJMBIOEK-QYGLOMESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 694.96, ALogP 6.45, HBA 5, HBD 5, PSA 133.55, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: SXFAEWBJAIBIKA-KSTNAVJUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 848.08, ALogP 0.95, HBA 11, HBD 6, PSA 230.96, QED 0.11
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: IMQBTVOWEGWZTQ-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.51, ALogP 2.33, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: ZMAHAONSAMATES-TVFCKZIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.46, ALogP 2.37, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: ZMAHAONSAMATES-XSLAGTTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 377.46, ALogP 2.37, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIKey: URJKPFHOPLLSID-TWGQIWQCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 285.09, ALogP 2.09, HBA 4, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): COC(OC)C1CCCN1C(=O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: FWRIGQASSHUNQU-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.45, ALogP 2.4, HBA 5, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(C/C=C/C/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: NUFSUUXLIBUNRN-GANYHWIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 766.07, ALogP 6.77, HBA 5, HBD 6, PSA 131.92, QED 0.03
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(=O)OCc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: DEKASTZDMCFHIL-NDTXXLJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 825.06, ALogP 7.64, HBA 6, HBD 5, PSA 145.86, QED 0.05
Compound (SMILES): Cc1cn(C2CC(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(N)nc(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(O)nc(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(O)nc(N)nc54)CC3O)C(COP(=O)(O)C(=O)[C@@H](CS)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C)N)O2)c(=O)[nH]c1=O
InChIKey: MRPQRSGYCPYQLA-XIEOGRIXSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 2351.03
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: XXNGRRJMDFPNGD-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.45, ALogP 2.67, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FYFNTNIHCKLXIV-VDDYOABDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 732.97, ALogP 5.85, HBA 5, HBD 5, PSA 136.63, QED 0.08
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(C/C=C\CNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: MZEKVVJCMBYYLX-FUIUPQBUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 734.98, ALogP 6.41, HBA 5, HBD 5, PSA 136.63, QED 0.07
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AFLYNEOQVCMCBV-JDFRZJQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.48, ALogP 1.75, HBA 4, HBD 2, PSA 92.5, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1C[C@H](F)[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GDDMQXKXVHMJDK-NXAPBCJLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.48, ALogP 2.27, HBA 5, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): COC(OC)C1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1
InChIKey: LESSYCUNWACSLT-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.53, ALogP 2.22, HBA 7, HBD 0, PSA 68.31, QED 0.66
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC1C(=O)N1CCCC1C1OCCO1
InChIKey: YUKPOYNFGXVABT-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.44, ALogP 2.15, HBA 5, HBD 0, PSA 68.31, QED 0.81
Compound (SMILES): Cc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIKey: OIHWKFSKUUHXKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.58, ALogP 4.19, HBA 6, HBD 0, PSA 60.13, QED 0.34
Compound (SMILES): CCC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2C
InChIKey: MZQKUSFOVTYSMR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 275.37, ALogP 3.37, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: VUEHRWGRIOHTDR-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.42, ALogP 3.19, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCCCOCC(C)C)c2c1CC(C)(C)O2
InChIKey: RQBSIMXUAVWAFW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 417.63, ALogP 6.6, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-GDLHICMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: QUASBPFEEGUFFV-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: RMZXAQNHSDWZDH-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.48, ALogP 2.62, HBA 5, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNNVYJYRCBIUSI-WBOJAVRRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.49, ALogP 2.32, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-MJFSBKNWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2
InChIKey: DGMOMLPUBNBRCQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.69, ALogP 8.44, HBA 2, HBD 1, PSA 38.33, QED 0.28
Compound (SMILES): COc1cc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc(OC)c1OC
InChIKey: USRSWONXSYDVGX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 580.63, ALogP 3.91, HBA 9, HBD 0, PSA 87.82, QED 0.25
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(C)C2
InChIKey: VTJXSPJPNGQWDN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.63, ALogP 7.42, HBA 4, HBD 1, PSA 81.47, QED 0.21
Compound (SMILES): O=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1
InChIKey: PXOOURXXVOQWQK-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 366.46, ALogP 1.8, HBA 6, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: SCKICTTYVVYRPZ-RBOXIYTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.46, ALogP 2, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC/N=C(\S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: UYQFQKUIPPGETB-XEZPCESLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 740.03, ALogP 6.22, HBA 5, HBD 6, PSA 131.92, QED 0.04
Compound (SMILES): COCC1COC(C2CCCN2C(=O)C2CCCN2C(=O)OCc2ccccc2)O1
InChIKey: MUUNWNYWGBPUSL-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.49, ALogP 2.17, HBA 6, HBD 0, PSA 77.54, QED 0.7
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: SKRZRECZDMXZDK-KGLGIREHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 708.94, ALogP 5.85, HBA 5, HBD 5, PSA 136.63, QED 0.08
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(=O)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: RSHCEXBSILQCNN-PASJKQFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 752.01, ALogP 6.42, HBA 5, HBD 6, PSA 148.66, QED 0.05
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)Nc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: DUDPOYHKMGZDET-PXUJLEEASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 830.15, ALogP 8.89, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: QDLWXNKWIXCXRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 311.35, ALogP 1.51, HBA 8, HBD 3, PSA 124.86, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1cccc2c1OC(C)(C)C2
InChIKey: QXIULNHFGSGIHD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.64, ALogP 7.82, HBA 2, HBD 1, PSA 38.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(C)ccc2c1OC(C)(C)C2
InChIKey: CZKHKIWJFGVFMT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 415.66, ALogP 8.13, HBA 2, HBD 1, PSA 38.33, QED 0.29
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC1C(=O)N1CCCC1C1SCCS1
InChIKey: KNIHQNCUSQOEJP-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.57, ALogP 3.58, HBA 5, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): COC(OC)C1CSCN1C(=O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: KONWGJHQYGFCBA-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.49, ALogP 2.31, HBA 6, HBD 0, PSA 68.31, QED 0.69
Compound (SMILES): O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCC1CO
InChIKey: LOQZMNRVCPCVIX-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.4, ALogP 1.77, HBA 4, HBD 1, PSA 70.08, QED 0.91
Compound (SMILES): N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GDDMQXKXVHMJDK-NKMGPIEYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.48, ALogP 2.27, HBA 5, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Cl)c1
InChIKey: RVJQRFPLPLUKRI-YVMONPNESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 226.62, ALogP 1.89, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCCCCCCCOc1ccc(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1
InChIKey: WNRXYVCDIXHPQR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 423.6, ALogP 7.01, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): Cc1ccc(OCCCCCCC(C)(C)C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1
InChIKey: NWMVWWHAPPQSFX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.65, ALogP 7.32, HBA 3, HBD 1, PSA 47.56, QED 0.38
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCCCOc2ccc(Cl)cc2)c2c1CC(C)(C)O2
InChIKey: MHUPDCJBNGBZEU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.07, ALogP 7.66, HBA 3, HBD 1, PSA 47.56, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1C[C@H]1CCC[C@@H]1c1nc(C(=O)NCc2ccc(Cl)cc2)co1
InChIKey: FXFUQACNHKFGPX-IRLDBZIGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane using [3H]SQ-29,548 radioligand
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.97, ALogP 5.4, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2
InChIKey: DPUQIADAQIHYQU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.64, ALogP 7.51, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: JWKDAXNMZQKVPL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 520.58, ALogP 3.89, HBA 7, HBD 0, PSA 69.36, QED 0.32
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: UUCMWQOGZNNWGQ-GDLHICMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.41, ALogP 2.15, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: QLZXPKYWMKTROZ-WBOJAVRRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.43, ALogP 2.89, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: QLZXPKYWMKTROZ-WSMBLCCSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.43, ALogP 2.89, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CC3CCC2C3)CC1
InChIKey: MKNWWWHCPYCIKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 357.5, ALogP 2.37, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)N2CCN(C(C)=O)CC2CN2CC[C@H](O)C2)cc1
InChIKey: KPROYTOCROSGBH-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.47, ALogP 0.36, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WJMXEGCIFZKOOF-ZQIUZPCESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.5, ALogP 2.37, HBA 5, HBD 2, PSA 101.73, QED 0.69
Compound (SMILES): N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AIYXNQFHSNZHDN-JYTKFJRWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.46, ALogP 1.65, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for the inhibition of dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIKey: RSUKNFVVHKLNHE-YVMONPNESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.07, ALogP 2, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCCOc2ccc(Cl)cc2)c2c1CC(C)(C)O2
InChIKey: ILOQZZKQGSBSPD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.04, ALogP 7.27, HBA 3, HBD 1, PSA 47.56, QED 0.4
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1cccc(Cl)c1
InChIKey: HUYCAKFQKRSHMD-TWGQIWQCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 240.64, ALogP 1.98, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): O=C(O)CCc1ccccc1CC1CCC[C@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: REOJLAXLWPJOTB-WUBHUQEYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane using [3H]SQ-29,548 radioligand
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 480.65, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: MSDRULHMRPKHSG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 534.56, ALogP 3.61, HBA 8, HBD 0, PSA 78.59, QED 0.33
Compound (SMILES): C/C(Cc1ccccc1CCC(=O)O)=C(\C)c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: MBMSDPWJDWIMHE-ZCXUNETKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane using [3H]SQ-29,548 radioligand
Measurement: Kd = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.97, ALogP 5.35, HBA 4, HBD 2, PSA 92.43, QED 0.42
Compound (SMILES): O=C(O)CCc1ccccc1C[C@@H]1CCC[C@@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: REOJLAXLWPJOTB-DQEYMECFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane using [3H]SQ-29,548 radioligand
Measurement: Kd = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.65, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cl)cc1
InChIKey: LCESOLCZKJZTDB-YVMONPNESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 226.62, ALogP 1.89, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: RIZTTWNWHUZNED-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 415.48, ALogP 2.85, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: SCVRXRIXRGTJCH-RBOXIYTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.4, ALogP 2.45, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: SQJGTVKPWANJGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.45, ALogP 0.4, HBA 10, HBD 5, PSA 204.75, QED 0.25
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)O)cc1
InChIKey: HKTKOVQHDBPQRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 1.05, HBA 8, HBD 3, PSA 138.35, QED 0.58
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC(C)=O
InChIKey: JHILJNVWNUBBMS-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.29, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCOc2ccc(Cl)cc2)c2c1CC(C)(C)O2
InChIKey: UDMBQDWSUIGFFF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 444.02, ALogP 6.88, HBA 3, HBD 1, PSA 47.56, QED 0.45
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNNVYJYRCBIUSI-WSMBLCCSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.49, ALogP 2.32, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1ccc(F)c(F)c1
InChIKey: BBRUUIUKOBWFMD-UITAMQMPSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 242.18, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cl)c(Cl)c1
InChIKey: KWZLOVSREDRSGN-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.06, ALogP 2.55, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1ccc(Cl)c(Cl)c1
InChIKey: ZOXOYEYLQJMYGC-UITAMQMPSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 275.09, ALogP 2.63, HBA 4, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCOCc2ccccc2)c2c1CC(C)(C)O2
InChIKey: ORBPNJFIWAPTMG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.6, ALogP 6.37, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCCOc2ccccc2)c2c1CC(C)(C)O2
InChIKey: UXWPRBPBGZMQRR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.6, ALogP 6.62, HBA 3, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): O=C(O)CCc1ccccc1C[C@@H]1CCC[C@H]1c1nc(C(=O)NCc2ccc(Cl)cc2)co1
InChIKey: FXFUQACNHKFGPX-RBBKRZOGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane using [3H]SQ-29,548 radioligand
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 466.97, ALogP 5.4, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): Cc1c(-c2cccc(C(C)C)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: QJZBHXNXKAYBKF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.64, ALogP 5, HBA 6, HBD 0, PSA 60.13, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(C(C)C)cc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: BUKGCCJDMKPLDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.64, ALogP 5, HBA 6, HBD 0, PSA 60.13, QED 0.29
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): Cc1c(-c2ccc3c(c2)OC(F)(F)O3)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: GTKRATWSXSFSLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 570.54, ALogP 4.2, HBA 8, HBD 0, PSA 78.59, QED 0.28
Compound (SMILES): CCOc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIKey: NEBRVJPYFRVBHS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 534.61, ALogP 4.28, HBA 7, HBD 0, PSA 69.36, QED 0.29
Compound (SMILES): O=C(O)CCc1ccccc1CC1=C(c2nc(C(=O)NCCc3ccc(Cl)cc3)co2)CCCC1
InChIKey: FXOYNMOKXRISKQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane using [3H]SQ-29,548 radioligand
Measurement: Kd = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 493, ALogP 5.89, HBA 4, HBD 2, PSA 92.43, QED 0.37
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(F)c1
InChIKey: JIEOMCQVBUCDJN-YVMONPNESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 210.16, ALogP 1.38, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1cccc(F)c1
InChIKey: XAQCWJXMLNWYFN-TWGQIWQCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 224.19, ALogP 1.47, HBA 4, HBD 1, PSA 63.6, QED 0.37