lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: FNBUZGRPJLEIMO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.98, ALogP 4.59, HBA 7, HBD 2, PSA 127.71, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)cs1
InChIKey: VKYYOTCDIVOPRO-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 63.33 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Eurofins Kinase panel (PIP4K2A)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 9479.82 nM (pChEMBL 5.019999980926514)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5ccc6c(c5)NC(=O)CO6)cc4)CC3)c2c1
InChIKey: DHRJWFCFMBINAK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Affinity Biochemical interaction: (HTFR assay) EUB0001563a AKT1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 523.59, ALogP 4.29, HBA 6, HBD 3, PSA 108.46, QED 0.33
Compound (SMILES): N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1
InChIKey: KIWKRCCIHSGWQS-SECBINFHSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of PARK7 (unknown origin) using DiFUMAc as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs by fluorescence plate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.4, ALogP 1.08, HBA 7, HBD 1, PSA 138.09, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by FRET analysis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
InChIKey: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Selectivity interaction (PSP Principial panel 20118+ (panel of GPCRs, transporter, and ion channels)) EUB0000283b SLC6A2
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.47, ALogP 4.35, HBA 4, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of His-tagged PTP-PEST (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-DUSBFPBJSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFFR2 (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1117.33
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cc[nH]n4)nc23)cc1
InChIKey: SDFNLJHDZXQOCL-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Vanin 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLZ0
Assay: Rat plasma vanin-1 assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Human whole blood assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: FNBUZGRPJLEIMO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.98, ALogP 4.59, HBA 7, HBD 2, PSA 127.71, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)cs1
InChIKey: VKYYOTCDIVOPRO-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: CETSA lysates
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5ccc6c(c5)NC(=O)CO6)cc4)CC3)c2c1
InChIKey: DHRJWFCFMBINAK-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001563a AKT3
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 523.59, ALogP 4.29, HBA 6, HBD 3, PSA 108.46, QED 0.33
Compound (SMILES): N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1
InChIKey: KIWKRCCIHSGWQS-SECBINFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: UCHL1 inhibition assay with Ub-Rho-morpholine as substrate
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.4, ALogP 1.08, HBA 7, HBD 1, PSA 138.09, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
InChIKey: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Selectivity interaction (PSP kinase safety panel (Eurofins)) EUB0000283b PIM1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.47, ALogP 4.35, HBA 4, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of His-tagged CD45 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Biotinidase assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 636.66 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: FNBUZGRPJLEIMO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.98, ALogP 4.59, HBA 7, HBD 2, PSA 127.71, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)cs1
InChIKey: VKYYOTCDIVOPRO-MRXNPFEDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Fluorescence-based enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: CETSA intact cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-NRFANRHFSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Eurofins Kinase panel (PIP4K2A)
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 fluorogenic peptide as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
InChIKey: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Target: Tribbles homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92519
Assay: Selectivity interaction (PSP kinase safety panel (Eurofins)) EUB0000283b TRIB2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 385.47, ALogP 4.35, HBA 4, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of His-tagged LAR (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: FNBUZGRPJLEIMO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human SNU-398 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 537.98, ALogP 4.59, HBA 7, HBD 2, PSA 127.71, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)cs1
InChIKey: VKYYOTCDIVOPRO-MRXNPFEDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Cell-based OGA assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
InChIKey: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Target: YEATS domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULM3
Assay: Selectivity interaction (Bromodomain panel (TR-FRET assay)) EUB0000283b YEATS2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.47, ALogP 4.35, HBA 4, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of His-tagged PTPalpha (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0K8
Assay: Inhibition of mouse vanin-1
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 9223.59 nM (pChEMBL 5.039999961853027)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
InChIKey: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Selectivity interaction (Bromodomain panel (TR-FRET assay)) EUB0000283b YEATS4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.47, ALogP 4.35, HBA 4, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of His-tagged PTPbeta (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of His-tagged PTPgamma (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 3125.58 nM (pChEMBL 5.5)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 2 mM ATP by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of His-tagged PTPepsilon (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0K8
Assay: Inhibition of mouse plasma vanin-1
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole-cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of His-tagged PTPsigma (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Vanin 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLZ0
Assay: Inhibition of Wistar han rat serum vanin-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG mediated tail current in HEK293 cells at 10 uM and measured after 5 to 6 mins at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Inhibition of His-tagged PTPmu (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of His-tagged MKP3 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Biotinidase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by LC-MS/MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of His-tagged VHR (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVJ7
Assay: Inhibition of His-tagged VHZ (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of His-tagged CDC14A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: RNA polymerase II subunit A C-terminal domain phosphatase SSU72 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP77
Assay: Inhibition of His-tagged SSu72 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated with compound followed by substrate addition using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Type II inositol 1,4,5-trisphosphate 5-phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P32019
Assay: Inhibition of His-tagged PP5 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Binding affinity to human PIP4K2A in human THP-1 cell lysate assessed as thermal stability by measuring shift in temperature incubated for 30 mins at 60 degreeC by CETSA assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Binding affinity to human PIP4K2A in human THP-1 intact cells sessed as thermal stability by measuring shift in temperature incubated for 30 mins at 56 degreeC by CETSA assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human Cathepsin L2
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in mitochondrial ROS level incubated for 1 hrs by MitoSOX Red based flow cytometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Affinity On-target Cellular interaction: (CETSA (intact K-562 cells)) EUB0001564a PIP4K2A
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Affinity Biochemical interaction: (Enzymatic assay (Eurofins)) EUB0001564a PIP4K2A
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using Dacyl-KTSAVLQSGFRKME-Edans fluorogenic peptide as substrate pre-incubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 41.65 nM (pChEMBL 7.380000114440918)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Selectivity interaction (ADP Glo assay ) EUB0001564a PIP4K2A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV-1 main protease using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Selectivity interaction (ADP Glo assay ) EUB0001564a PIP4K2A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Selectivity interaction (HTRF assay ) EUB0001564a PIP4K2A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Selectivity interaction (HTRF assay ) EUB0001564a PIP4K2A
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Selectivity interaction (CETSA (lysates K-562 cells)) EUB0001564a PIP4K2A
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5