lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CN1CCCCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: IWMWMWOLUJRIHO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer A) against Angiotensin I converting enzyme
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.45, ALogP 1.91, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCCC(=O)O)on2)cc1
InChIKey: MTTJAKXIRMNNOV-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.6, ALogP 5.48, HBA 5, HBD 4, PSA 133.56, QED 0.26
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYEWWEJMOUDCMM-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.69, ALogP 8.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: KASBLUIPHVTDNF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.49, ALogP 4.94, HBA 4, HBD 1, PSA 59, QED 0.49
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIKey: WUZIMDSVRIBNNI-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.69, QED 0.43
Compound (SMILES): COc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: YSLVLJLBAALQJN-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: FVPBGVSRZODROA-OENAJUHDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 932.21, ALogP 9.77, HBA 13, HBD 5, PSA 196.68, QED 0.11
Compound (SMILES): CCCCCN(CCCCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: UGDADLIZAWSSOL-OBZSDQAPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 864.09, ALogP 8.06, HBA 13, HBD 5, PSA 196.68, QED 0.05
Compound (SMILES): Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XGYOTQXZXBRBNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 421.54, ALogP 5.31, HBA 3, HBD 0, PSA 9.72, QED 0.49
Compound (SMILES): C=CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: CKWSPVVWIACXHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.45, ALogP 4.32, HBA 3, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCCCC(P(C)(=O)O)P(=O)(O)O
InChIKey: DPDLUUWFVYYYOE-FOWTUZBSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.4, ALogP 5.42, HBA 2, HBD 3, PSA 94.83, QED 0.24
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCCC(P(C)(=O)O)P(=O)(O)O
InChIKey: SGHSEOAKCTYRFU-RVDMUPIBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.38, ALogP 5.03, HBA 2, HBD 3, PSA 94.83, QED 0.27
Compound (SMILES): CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC(C)C)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1
InChIKey: RSJCLODJSVZNQA-BQYQJAHWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 494.68, ALogP 8.1, HBA 4, HBD 3, PSA 61.97, QED 0.18
Compound (SMILES): COC(=O)[C@]12CCCN1C(=O)[C@](Cc1ccc3ccccc3c1)(NC(=O)OCc1ccccc1)CC2
InChIKey: QYVOKIYUQZZVQM-URLMMPGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity towards cyclophilin A by fluorescence
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 486.57, ALogP 4.38, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)o2)cc1
InChIKey: RTTRCNDKNNRWCA-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): Cn1cccc1/C=C1\C(=O)Nc2ccccc21
InChIKey: WSUCIBGSTGQSRL-XFXZXTDPSA-N
Target: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.52, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIKey: UUKMQWDTHJLSMU-WDZFZDKYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 255.23, ALogP 2.42, HBA 3, HBD 2, PSA 88.03, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Br)cc2)c2ccccc21
InChIKey: NQKLYDSSGXCLDH-UVTDQMKNSA-N
Target: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.18, ALogP 3.97, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(O)CN1CCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: HQZJWSMNDGZOHU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer A) against Angiotensin I converting enzyme
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.37, ALogP 0.74, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): COC(=O)[C@]12CCCN1C(=O)[C@](Cc1ccc3ccccc3c1)(NC(C)=O)CC2
InChIKey: XYUZRXVCUAYUFB-XZOQPEGZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity towards cyclophilin A by fluorescence
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.47, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(O)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: NUOIAAOEQSIWMY-AEZIOYLSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.19
Compound (SMILES): CCN(CC)Cc1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: HQIZKRHUYJHPOM-SIYJZVLXSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 766.93, ALogP 5.89, HBA 12, HBD 5, PSA 184.32, QED 0.17
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cccc(Cl)c1
InChIKey: WYBFHVSAXDKMJV-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 743.25, ALogP 5.63, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): COC1(c2cccc(OCc3cccc4c3ccc(=O)n4C)c2)CCOCC1
InChIKey: SDEATAUKIMBNRR-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.46, ALogP 3.77, HBA 5, HBD 0, PSA 49.69, QED 0.68
Compound (SMILES): CCCN(CCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: SHTYTMDHPPIUFN-XYFJGSFFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 807.98, ALogP 6.5, HBA 13, HBD 5, PSA 196.68, QED 0.08
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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: GNKJMQUBGSHGDY-NISGPDFNSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 709.79, ALogP 4.86, HBA 12, HBD 5, PSA 198.15, QED 0.17
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCC)[C@H]2OC(=O)CCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SVFVLTOWILALBP-VHGNZEIKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 678.68, ALogP 2.41, HBA 12, HBD 4, PSA 229.49, QED 0.11
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4nc(O)ccc4c3)c2)CCOCC1
InChIKey: NLNLBHXPBULZQF-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.42, ALogP 4.31, HBA 5, HBD 1, PSA 60.81, QED 0.71
Compound (SMILES): CC[C@H](C)C(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIKey: CNBLRHGKXWVHOC-WUWAHRIXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.49, ALogP 2.26, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IILKLIPGEXMTPN-WFRJPOHTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.59, ALogP 6.9, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O
InChIKey: TXSAXNBTLJLALN-GXDHUFHOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.35, ALogP 4.64, HBA 2, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COCP(=O)(O)C(CCC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIKey: CAOYIFBVILXMOX-NTEUORMPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 368.35, ALogP 4.23, HBA 3, HBD 3, PSA 104.06, QED 0.29
Compound (SMILES): CN(C)C(=O)CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ZOLZTTFIWWNGSG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 673.21, ALogP 5.44, HBA 8, HBD 0, PSA 93.33, QED 0.13
Compound (SMILES): COCCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: PQPNJIQHKUUOKO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 646.19, ALogP 5.99, HBA 8, HBD 0, PSA 82.25, QED 0.12
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)[nH]1
InChIKey: ODBURYRLZZGLFM-WQLSENKSSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Br)cc1
InChIKey: INAOSTJXLBNFMV-LCYFTJDESA-N
Target: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.16, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(C(=O)O)P(=O)(O)O
InChIKey: NYHJFGFQHVDIGA-XYOKQWHBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 304.32, ALogP 3.48, HBA 2, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): COC(=O)[C@]12CCCN1C[C@](Cc1ccc3ccccc3c1)(NC(=O)OC(C)(C)C)CC2
InChIKey: DQTPASJHHDKYEQ-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity towards cyclophilin A by fluorescence
Measurement: Kd = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 438.57, ALogP 4.45, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(=O)n(C)ccc4c3)c2)CCOCC1
InChIKey: XADPDNKMBBZALG-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccc(=O)n(C)c4c3)c2)CCOCC1
InChIKey: RJDUORBPUDOTDZ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.46, ALogP 3.77, HBA 5, HBD 0, PSA 49.69, QED 0.68
Compound (SMILES): COC1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: CVEKCGCNYYOODH-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.46, ALogP 3.77, HBA 5, HBD 0, PSA 49.69, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccc(N)cc1
InChIKey: FFUDKHMUBGWKAN-VCZPBOOASA-N
Target: Adenosine receptor 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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 432.52, ALogP 5.15, HBA 6, HBD 2, PSA 94.14, QED 0.36
Compound (SMILES): N#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: QMDMZULSFFYIKA-PKNMQIIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 247.34, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.8
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIKey: QEVFARCJUDGBHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 383.45, ALogP 2.57, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3cc(N)ccc32)C[C@@H](C)N1
InChIKey: DAVHXSIZTCBGJE-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.48, ALogP 3.45, HBA 4, HBD 2, PSA 46.22, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: OELGWRAGKMPJIK-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 560.28, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(C(=O)O)P(=O)(O)O
InChIKey: ZGQGOYOQFWFRGW-QKXOVSGLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.44, ALogP 5.21, HBA 2, HBD 3, PSA 94.83, QED 0.25
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(=O)O
InChIKey: HJVMRSUWCAIKRY-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.54, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(O)c1cc(OP(=O)([O-])O)cc(OP(=O)([O-])O)c1.[Na+].[Na+]
InChIKey: KEIFPVBGKXHYJP-UHFFFAOYSA-L
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP synthase
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 314.08, ALogP 0.33, HBA 5, HBD 5, PSA 170.82, QED 0.48
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: ZWDQTNWLXALTOV-CEXWTWQISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.51, ALogP 2.46, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIKey: NCZWZXBHVMINHY-LDTOTXGLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.54, ALogP 2.85, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1
InChIKey: CCGXVCBAIJHVTN-IZZNHLLZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.61, ALogP 3.48, HBA 6, HBD 3, PSA 122.83, QED 0.23
Compound (SMILES): N#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)C1CCCC1.O=C(O)C(F)(F)F
InChIKey: GINKKWPVUQKOKS-DYQVDWDDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 233.31, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)cc1
InChIKey: CDOJKZDWTVBCIP-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccncc1
InChIKey: XDRWPNFSYGIPSG-RELWKKBWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 392.46, ALogP 4.42, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc(I)c2)C1C#Cc1ccccc1
InChIKey: DRFFKZSHHHRKIZ-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 603.46, ALogP 6.69, HBA 5, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(=O)OC)c2C1
InChIKey: PAAKORCQGYIBPE-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 289.42, ALogP 3.45, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C(F)(F)F)cc2)C1C#Cc1ccccc1
InChIKey: APNQNNYXRNUXIN-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 545.56, ALogP 7.11, HBA 5, HBD 1, PSA 68.12, QED 0.2
Compound (SMILES): COC1(c2cc(OCc3ccc4ccccc4c3)ccc2C)CCOCC1
InChIKey: CUZQIFLHBHZDCE-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.47, ALogP 5.38, HBA 3, HBD 0, PSA 27.69, QED 0.61
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C1CCC2C1
InChIKey: DROVYJMNJGWKQD-RAXLEYEMSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.39, ALogP 5.31, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cc(Cl)ccc1O
InChIKey: WUXSSALNWBMRKU-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 759.24, ALogP 5.33, HBA 7, HBD 7, PSA 203.87, QED 0.02
Compound (SMILES): C/C(=C/c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-PEZBUJJGSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(C)OC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: GRIZMVXRRIYYLT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.57, ALogP 5.31, HBA 4, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): CCC(C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: LUMJPDRAPAWHEN-HNCLKECISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 663.77, ALogP 1.62, HBA 8, HBD 4, PSA 179.56, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: YBKIXZLAGGQYMQ-SSARXRJASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: QCQCNIQTISJJJN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.6, ALogP 5.7, HBA 4, HBD 3, PSA 99.77, QED 0.42
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2OC(=O)CCCCCCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LLYBDPVYBGSQHK-VQWJLTMZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 664.7, ALogP 2.62, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)C(C)C
InChIKey: PBBKPYKFESCJET-DLSSGZJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2092.34
Compound (SMILES): CC(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MERYKHOGOUEPIA-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.67, ALogP 4.29, HBA 4, HBD 5, PSA 154.38, QED 0.13
Compound (SMILES): NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UERCGTJUVRFNRO-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 746.71, ALogP 4.66, HBA 10, HBD 4, PSA 251.33, QED 0.06
Compound (SMILES): COC[C@H](NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O)C(=O)C(=O)NOCc1ccccc1
InChIKey: BLONINFSPNAIPV-VQTJNVASSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.57, ALogP 0.07, HBA 8, HBD 3, PSA 149.13, QED 0.23
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)C(S)Cc1ccc(F)cc1
InChIKey: MSNIEXCUVQMNJE-YTYFACEESA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 446.5, ALogP 2.31, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C(=O)OC)c2C1
InChIKey: PAAKORCQGYIBPE-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 289.42, ALogP 3.45, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(C)=O)c2C1
InChIKey: SDJCCUJEEKDIBV-MRXNPFEDSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 273.42, ALogP 3.87, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)cc1
InChIKey: LQAZEFOQORVDKT-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP ectodomain using MCA-RPPGFSAFK-(Dnp)-OH peptide as substrate by continuous activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cccc(C2CCC(C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c1
InChIKey: IXMHJODCXNUKGY-MHJFOBGBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): COC1(c2cccc(OCC#Cc3ccccc3)c2)CCOCC1.ClCCl
InChIKey: HCVCYUMYCBYJOL-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 322.4, ALogP 3.77, HBA 3, HBD 0, PSA 27.69, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCC(CO)NCC
InChIKey: NBFXPOZVZVLLKA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of secretory PLA2 activity in Naja naja venom enzyme using [3H]oleate labelled membranes at a concentration of 10 uM
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 285.52, ALogP 5.05, HBA 2, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2O)CC[C@H]1C(=O)O)C(S)Cc1ccc(Cl)cc1
InChIKey: GRBDVLQGSAADPT-FQZXCLDYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.95, ALogP 2.82, HBA 5, HBD 4, PSA 106.94, QED 0.47
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)OC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PRXQECLWBLCAGL-MHYOEGMOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 596.54, ALogP 0.49, HBA 12, HBD 5, PSA 232.65, QED 0.16
Compound (SMILES): N#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)C1CCC1.O=C(O)C(F)(F)F
InChIKey: XEEXGTYEIIHTGD-UEHGYFAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 219.29, ALogP 0.63, HBA 3, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: BJZUXYGUBISHCC-JWQCQUIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.64, ALogP 6.52, HBA 3, HBD 0, PSA 9.72, QED 0.33
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: YMLWABRCWIGFAK-FGZHOGPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 532.51, ALogP 7.44, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: ORGCRESQMYXKGH-DNQXCXABSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat caudate putamen
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.53, ALogP 7.16, HBA 3, HBD 0, PSA 9.72, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOC(C)(C)C
InChIKey: OOJBKLRMRPRKSA-GOTSBHOMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.62, ALogP 3.47, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): CCCCc1nc(SC)c(C(C)(O)C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIKey: AJAKYPNJLRSACU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 616.81, ALogP 4.83, HBA 9, HBD 3, PSA 139.62, QED 0.17
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C)cc2)C1C#Cc1ccccc1
InChIKey: ZPKVCNGXWOULFC-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.59, ALogP 6.4, HBA 5, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): COC1(c2ccc(OCc3ccc4ccccc4c3)cc2)CCOCC1
InChIKey: DJPDYAKQXYDSIT-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.64
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc(C)c2)C1C#Cc1ccccc1
InChIKey: DBSPMHOHMIVWJS-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.59, ALogP 6.4, HBA 5, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2C)C1C#Cc1ccccc1
InChIKey: TWOFSNHOAPINDJ-CCFHIKDMSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 491.59, ALogP 6.4, HBA 5, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)(C)C
InChIKey: VFWYFMOQNQFNHZ-GLDQWNPASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 725.84, ALogP 2.98, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCC(C)NC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C
InChIKey: QUVLZTNEDCEQHT-ZAYREKHFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 677.79, ALogP 2.01, HBA 8, HBD 4, PSA 179.56, QED 0.22
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)CCCCCCCCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JUNRFKDECAHHTF-KTXIUJQTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 692.75, ALogP 3.4, HBA 11, HBD 5, PSA 223.42, QED 0.08
Compound (SMILES): CCC(OC)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1
InChIKey: IVHLUONAITWGBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.48, ALogP 4.87, HBA 4, HBD 0, PSA 31.35, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: BUQAUHAWFXKDNS-IOCOHYSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.34, ALogP 1.54, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BIIOOWPFSOAZSO-PSXOHVDKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Activity of peptidic agonists on corticotropin releasing factor receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 4696.32
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@@H](C)N1
InChIKey: MLOKWTVQPPKSAR-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.47, ALogP 3.78, HBA 5, HBD 1, PSA 63.34, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SOHLANGNFXOOEF-UVTDQMKNSA-N
Target: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCCC2)cc1
InChIKey: YKIYMEVKKILHAK-JXAWBTAJSA-N
Target: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 4.17, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: GPIVAXYAJQADBC-LGMDPLHJSA-N
Target: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QXOUXETZELPRMZ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.49, ALogP 4.94, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): C=C(CN)c1ccc(O)cc1
InChIKey: WTPAXJCOBYAKAB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 149.19, ALogP 1.36, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): C=C(CN)c1ccc(Cl)cc1
InChIKey: ZMPMUKGGDIUJEN-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 167.64, ALogP 2.31, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): C=C(c1ccccc1)C(C)N
InChIKey: OBLZZRPUYFEAEG-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 147.22, ALogP 2.05, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CSCC[C@H](N)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21.O=C(O)C(F)(F)F
InChIKey: YYCIYHIBLNXTJU-XLLKDCQJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 239.34, ALogP 0.58, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): N#CC1C[C@@H]2C[C@@H]2N1C(=O)C1CCCCN1.O=C(O)C(F)(F)F
InChIKey: RAOQKFSXJCZVSG-FJNHGHDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 219.29, ALogP 0.64, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-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 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C#Cc1cccc(C)c1
InChIKey: HLRZXAOZITUDQX-WNAAXNPUSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.52, ALogP 5.22, HBA 5, HBD 1, PSA 68.12, QED 0.4