lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: OZDFESSMPXWZSP-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.31, ALogP 2.76, HBA 6, HBD 3, PSA 127.31, QED 0.52
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccccc2O)OC1=O)C(C)C
InChIKey: LOLIYBRBTHMUFG-SXGWCWSVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)C(C)C
InChIKey: LBUKYFWZBTXWFE-VCHYOVAHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.48, ALogP 3.77, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)C(C)C
InChIKey: LBUKYFWZBTXWFE-ZDLGFXPLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.48, ALogP 3.77, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)c1
InChIKey: MFBIUOFKXQKEGQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc(O)c2C#N)c1
InChIKey: PWZKDBYJLZTANB-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 434.48, ALogP 3.66, HBA 8, HBD 2, PSA 125.2, QED 0.33
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: FEYVCMAKCJAFOZ-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.5, ALogP 3.77, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): O=C(O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIKey: HSACVEKFGJAKFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.43, ALogP 1.52, HBA 9, HBD 3, PSA 127.44, QED 0.49
Compound (SMILES): CCCc1c(OCCCn2nnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: CQTCWVWUQDCTSG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 462.43, ALogP 4.64, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): COc1cccc(C(=O)OCC2(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O2)c1
InChIKey: LPMUMWAFCAHQNA-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.5, ALogP 3.77, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): CCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: WRGYDZSMTYBYJC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.45, ALogP 4.78, HBA 5, HBD 1, PSA 92.87, QED 0.45
Compound (SMILES): CCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12
InChIKey: OVJGYBFXJVQSHK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.47, ALogP 4.79, HBA 7, HBD 1, PSA 88.69, QED 0.44
Compound (SMILES): CCCc1c(OCCCN(C)c2cnc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: YOZGUTZZNGXRCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.43, ALogP 4.12, HBA 7, HBD 1, PSA 101.58, QED 0.46
Compound (SMILES): CCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: HNBMEVGNLQVKHO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.43, ALogP 4.12, HBA 7, HBD 1, PSA 101.58, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C3(CNC(=O)C4CCC4)CCC3)c2c1
InChIKey: XVUUMKGPWFVQTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 312.41, ALogP 3.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CC(=O)NCC1(c2cn(C)c3ccc(O)cc23)CCC1
InChIKey: TWMBBSVWNVQTEL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 272.35, ALogP 2.44, HBA 3, HBD 2, PSA 54.26, QED 0.9
Compound (SMILES): CCC(=O)NCC1(c2cn(C)c3ccc(O)cc23)CCC1
InChIKey: QYSQJWAHRVRDAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.38, ALogP 2.83, HBA 3, HBD 2, PSA 54.26, QED 0.91
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2cccc(O)c2)OC1=O)C(C)C
InChIKey: NTNNXALVKZRFEK-CAOOACKPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)c2cccc(O)c2)OC1=O)C(C)C
InChIKey: NTNNXALVKZRFEK-IUXPMGMMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CC1
InChIKey: REFFKKGLZVSMFQ-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ICNDKJBTIDMYNN-QTJFZDIUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.98, ALogP 3.24, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CCCC(=O)NCC1(c2cn(C)c3ccc(O)cc23)CCC1
InChIKey: RKXLRISGOPUHPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.4, ALogP 3.22, HBA 3, HBD 2, PSA 54.26, QED 0.89
Compound (SMILES): CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: LPOGIWGZPDTWLX-NTWACIBNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 492.42, ALogP 4.97, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2O)C(=O)O1)C(C)C
InChIKey: JMFMLMIFLPJDAR-RQZCQDPDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 390.48, ALogP 3.32, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CCC1
InChIKey: QJVCGYBQNGBULL-UQDCGMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 531.05, ALogP 4.16, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): N[C@H](COc1cc(-c2ccc3cnccc3c2)cnc1Cl)Cc1c[nH]c2ccccc12
InChIKey: BPJNKHOQHGDQRN-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.92, ALogP 5.38, HBA 4, HBD 2, PSA 76.82, QED 0.36
Compound (SMILES): CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1
InChIKey: XUULIKWQEKBINA-QDMVCWPOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.42, ALogP 4.97, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1
InChIKey: FHATUCFTBPTWGI-QDMVCWPOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 492.42, ALogP 4.97, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2cccc(O)c2)C(=O)O1)C(C)C
InChIKey: RVAQAGBJRHKGNK-CAOOACKPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 390.48, ALogP 3.32, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccc(O)cc2)C(=O)O1)C(C)C
InChIKey: JKERAVGYQRGKNA-RQZCQDPDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B domain expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
Measurement: Kd = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 390.48, ALogP 3.32, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): C1=Cc2nc1cc1ccc([nH]1)c(-c1ccccc1)c1nc(cc3ccc([nH]3)c2-c2ccccc2)C=C1
InChIKey: FNNOEKVUXXVPAI-DUVOQLPESA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of STAT1 SH2 domain assessed as inhibition of STAT1 SH2-phosphotyrosine interaction by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 7.99, HBA 2, HBD 2, PSA 57.36, QED 0.27
Compound (SMILES): Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: MOMXOJMYNNYSSO-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.29, ALogP 2.89, HBA 6, HBD 3, PSA 121.52, QED 0.52
Compound (SMILES): CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: XYWVQRVWQOAUHV-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.34, ALogP 3.58, HBA 6, HBD 2, PSA 110.52, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: LPMQNRPGEQBSQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 399.45, ALogP 4.81, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: NKMZFGYUMYFYSM-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.3, ALogP 3.78, HBA 6, HBD 2, PSA 110.52, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: WPRZWONATNXRPZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.03, ALogP 5.63, HBA 8, HBD 2, PSA 110.37, QED 0.27
Compound (SMILES): N#Cc1cc(OCCOCC2CC2)ccc1OCC(O)CNCCNC(=O)Nc1ccc(O)cc1
InChIKey: VAWYRUMIUGPAEX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 2.22, HBA 8, HBD 5, PSA 145.1, QED 0.19
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](C(=O)Nc2ccccc2)N1
InChIKey: VNLYDGHLCSIMIE-ZNMIVQPWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.37, ALogP 1.26, HBA 4, HBD 2, PSA 85.23, QED 0.88
Compound (SMILES): COC(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O
InChIKey: CWYRXMARIDXJHG-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.35, ALogP 0.81, HBA 7, HBD 2, PSA 119.75, QED 0.78
Compound (SMILES): O=C(O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(Cc2ccncc2)C(=O)C1c1ccc(Cl)cc1
InChIKey: GCTUOYWCMFLXSC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 672.31, ALogP 6.55, HBA 4, HBD 1, PSA 90.81, QED 0.23
Compound (SMILES): C=COc1cc(N2CCCNCC2)cnc1Br
InChIKey: FRXNJQHCVWNOGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 298.18, ALogP 2.17, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](C(=O)Nc2ccc(Br)cc2)N1
InChIKey: FIEYAHMLEPRXMZ-ZNMIVQPWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 391.27, ALogP 2.02, HBA 4, HBD 2, PSA 85.23, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)c2ccccc2)N1
InChIKey: KHKSUZDXMGTFMI-PMPSAXMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.4, ALogP 1.05, HBA 4, HBD 2, PSA 85.23, QED 0.87
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: YNRFHLYLCWXFFX-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.45, ALogP 2.38, HBA 7, HBD 2, PSA 119.75, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: HWDLYLCQKJBOBC-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.44, ALogP 1.98, HBA 7, HBD 2, PSA 119.75, QED 0.76
Compound (SMILES): O=C(O)CN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: NGQMFSXASTVFRU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 639.23, ALogP 5.04, HBA 4, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@H](C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-MHGRFWDASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): N#Cc1ccc(C(=O)N(C(=O)c2ccc(C#N)cc2)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: QYQLQRQCKPHTKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 493.53, ALogP 5.77, HBA 6, HBD 0, PSA 102.78, QED 0.29
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)c2ccccc2)C(=O)O)cc1
InChIKey: HJPINCWGHNTPPE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.47, ALogP 2.3, HBA 6, HBD 2, PSA 113.76, QED 0.59
Compound (SMILES): COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: URESEGUVVXUPCQ-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.46, ALogP 1.43, HBA 8, HBD 3, PSA 139.98, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ncc(C(=O)O)cc2Cl)N1
InChIKey: ULLYVWJUMAKNAI-DYEKYZERSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 378.82, ALogP 1.45, HBA 6, HBD 2, PSA 115.55, QED 0.8
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIKey: POKSZIQBBZUBDJ-OLILMLBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 563.48, ALogP 6.91, HBA 3, HBD 1, PSA 77.92, QED 0.24
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: YOQRDFGCIVWWAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)cc12
InChIKey: QXIUMMLTJVHILT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes assessed as intrinsic Kd by liquid scintillation counting
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 287.36, ALogP 2.17, HBA 4, HBD 3, PSA 81.07, QED 0.79
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
InChIKey: JBLUMBNIBNHRSO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat wild type beta-1 adrenergic receptor expressed in CHO cells
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 413.26, ALogP 2.77, HBA 4, HBD 3, PSA 81.07, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: IVZWCRHGQVADCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): C=C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: VBZXBTXZTPKZQC-VWYCJHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 219.29, ALogP 0.81, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CO)N1
InChIKey: FLKQWRKCBBAAGE-UTLUCORTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 223.28, ALogP -0.39, HBA 4, HBD 2, PSA 76.36, QED 0.67
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](CO)N1
InChIKey: FLKQWRKCBBAAGE-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 223.28, ALogP -0.39, HBA 4, HBD 2, PSA 76.36, QED 0.67
Compound (SMILES): CC(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: WWTVQQHRDCLKFR-TUAOUCFPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 235.33, ALogP 1.28, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): CCOCCOCCNC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZOQMIWFGQWNELR-YREYQUTJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1682.39
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)NCCOCCOCC)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: SBFGSDMSQKRGHN-PSNAQQIESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1768.52
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LNZWDWPFTHLSHQ-WFLSRWDRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 604.83, ALogP 8.29, HBA 5, HBD 1, PSA 89.9, QED 0.35
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: LCERISQHBYPRJX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 717.06, ALogP 7.57, HBA 4, HBD 8, PSA 119.88, QED 0.02
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: AZSDILCNTZUTHM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 689.01, ALogP 6.79, HBA 4, HBD 8, PSA 119.88, QED 0.02
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)cnc2Cl)N1
InChIKey: PBKKSVSTEODBGF-AGIUHOORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 378.82, ALogP 1.45, HBA 6, HBD 2, PSA 115.55, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)c[n+]([O-])c2Cl)N1
InChIKey: WAIZXDRVXGIBOS-AGIUHOORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.82, ALogP 0.69, HBA 6, HBD 2, PSA 129.6, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: KIALCSMRIHRFPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: SDQKXZWRNGVHOC-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.34, ALogP 2.55, HBA 7, HBD 3, PSA 130.75, QED 0.41
Compound (SMILES): Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FUCBSFYEWUNIOP-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 575.45, ALogP 2.89, HBA 8, HBD 2, PSA 122.99, QED 0.38
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIKey: UUVRLWUZZUEUAS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIKey: CTOPQASYIWIPDN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 512.59, ALogP 2.72, HBA 9, HBD 2, PSA 132.64, QED 0.44
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(Cl)cc1Cl
InChIKey: BVZCHEPRCHHCRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.28, ALogP 4.88, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: JYHRBJVBNRDAJX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.51, ALogP 4.31, HBA 6, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1
InChIKey: JTCUTSIXBKGWKW-ZNMIVQPWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 269.35, ALogP 1.99, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1
InChIKey: YPMDOGSZRWVDOZ-WWGRRREGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.91, ALogP 1.76, HBA 6, HBD 1, PSA 99.5, QED 0.79
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: AVPVBJWFJVXXIM-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.44, ALogP 4.89, HBA 6, HBD 2, PSA 110.52, QED 0.42
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: BGEGUNBZIDUNMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PKRZILVZTYDKNH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.82, ALogP 3.71, HBA 5, HBD 0, PSA 65.37, QED 0.66
Compound (SMILES): O=C(O)C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: UHDVYHWPJKKLPO-IRLDBZIGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 595.22, ALogP 5.95, HBA 3, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)c(O)c1
InChIKey: QOVNZWROVBIKQY-BOPFTXTBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 477.3, ALogP 3.3, HBA 4, HBD 2, PSA 72.88, QED 0.39
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COCc2ccccc2)N1
InChIKey: FNBTZLYRUCSCIG-IKGGRYGDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.4, ALogP 1.84, HBA 4, HBD 1, PSA 65.36, QED 0.9
Compound (SMILES): CCCc1c(OCCCn2ncc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: ZFCIXIWMXLHUDY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1
InChIKey: KROPIDGCKMSLKK-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.88, ALogP 4.67, HBA 6, HBD 2, PSA 84.34, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Br)c1
InChIKey: WGJFTYPGQUZPEL-WWGRRREGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 456.36, ALogP 1.87, HBA 6, HBD 1, PSA 99.5, QED 0.73
Compound (SMILES): N#Cc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)c2ccccc2)c1
InChIKey: FWCUCSSOOCMGQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): N#Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c1
InChIKey: UMVPQAIJHNBQAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.37, ALogP 4.13, HBA 4, HBD 1, PSA 70.19, QED 0.61
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1
InChIKey: GQJIQKLWZMQQGO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 260.3, ALogP 3.88, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(O)nccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LNNKVVBFVNQCFM-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 410.48, ALogP 4.43, HBA 5, HBD 3, PSA 97.05, QED 0.38
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(Br)c3c(c2)OCO3)N1
InChIKey: FRKUDFVIJFQAQF-XUJVJEKNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 422.28, ALogP 2.19, HBA 6, HBD 1, PSA 83.82, QED 0.8
Compound (SMILES): COc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)c2ccccc2)c1
InChIKey: PHJRGBLZBGYLSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(O)CCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: FELRJPIAMHMGEQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 653.26, ALogP 5.43, HBA 4, HBD 2, PSA 115.22, QED 0.33
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(Cl)nccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: WPMZSQVDRQXIQU-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.92, ALogP 5.38, HBA 4, HBD 2, PSA 76.82, QED 0.36
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(C(c2ccc(Cl)cc2)C2CC2)C(=O)c2cc(I)ccc21
InChIKey: LAGSUCCODRLQKW-CPRJBALCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 677.37, ALogP 7.53, HBA 3, HBD 1, PSA 77.92, QED 0.19
Compound (SMILES): CCCC(=O)NCC(C)(C)c1cn(C)c2ccc(OC)cc12
InChIKey: NZWXLQGBITVFAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 302.42, ALogP 3.38, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): COc1ccc2c(c1)c(C(C)(C)CNC(=O)C1CCC1)cn2C
InChIKey: BYKMJQBTDAIGIH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.43, ALogP 3.38, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): N#Cc1ccc(C(=O)/N=c2\cc(-c3ccccc3)n(C(=O)c3ccc(C#N)cc3)n2-c2ccccc2)cc1
InChIKey: YEWMBAYIACHSIH-RIHQVDFKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 493.53, ALogP 5.12, HBA 6, HBD 0, PSA 103.94, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: RXGKEAWLRDYIJZ-DTQAZKPQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 410.43, ALogP 5.1, HBA 5, HBD 1, PSA 90.06, QED 0.27
Compound (SMILES): O=C(O)CCCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: JFDPWVMFHFOLFW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 681.31, ALogP 6.21, HBA 4, HBD 2, PSA 115.22, QED 0.21
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
InChIKey: FYEHYMARPSSOBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.32, ALogP 3.59, HBA 3, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: KWIXGOTWXBBLCY-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 207.28, ALogP 0.64, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): CC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: PZEFTXJEGXUMRS-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 221.3, ALogP 1.03, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): CC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)N1
InChIKey: QWEWPBRDYZVGBR-NGJRWZKOSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q5DUH8
Assay: Inhibition of green coffee alpha galactosidase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 175.23, ALogP -1.16, HBA 4, HBD 4, PSA 72.72, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(C)=O)CC1)cn2C
InChIKey: QYLJDEFRASSFCW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 43.26, QED 0.93
Compound (SMILES): CCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CC1
InChIKey: HQKBGAXBQQUIAF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 286.37, ALogP 2.74, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CCCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CC1
InChIKey: GIVWHZIVPDPHPL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): c1ccc(-c2cn(-c3cc(-c4ccccc4)nn3-c3ccccc3)nn2)cc1
InChIKey: VAULVTRHVWLGKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.42, ALogP 4.79, HBA 5, HBD 0, PSA 48.53, QED 0.46
Compound (SMILES): CN(C)CCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: CHUHVISKSKMVCI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 652.32, ALogP 5.52, HBA 4, HBD 1, PSA 81.16, QED 0.34
Compound (SMILES): CC[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: PZEFTXJEGXUMRS-VWYCJHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 221.3, ALogP 1.03, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): C=C[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: VBZXBTXZTPKZQC-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 219.29, ALogP 0.81, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1
InChIKey: MFEAOWRPVOQOEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 313.36, ALogP 4.25, HBA 3, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): COc1ccc2[nH]cc(C(C)CNC(C)=O)c2c1
InChIKey: CKJPQNIMWAHOBV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 246.31, ALogP 2.42, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccnc2Cl)N1
InChIKey: MQFJEMGVPFESQU-AGIUHOORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 334.81, ALogP 1.75, HBA 5, HBD 1, PSA 78.25, QED 0.85
Compound (SMILES): O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1
InChIKey: TUBDEXWKZSAMKH-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.9, ALogP 5.18, HBA 6, HBD 1, PSA 80.91, QED 0.34
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: YBWHJLWKGZIQNQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.83, ALogP 3.52, HBA 5, HBD 2, PSA 75.11, QED 0.62
Compound (SMILES): C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
InChIKey: JUNGTNHTGUINCM-PJGSTNTHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 645.93, ALogP 7.78, HBA 4, HBD 3, PSA 103.7, QED 0.3