lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cnnn2C[C@H](N)Cc2cc(C)c(F)cc2F)cc1
InChIKey: WNNSVIYEYDBOKK-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of His6-tagged recombinant DPP4 (unknown origin) extracted from baculovirus infected high five cells using Ala-Pro-AMC as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.39, ALogP 3.11, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCF)cc2)ncc1Br
InChIKey: ZOPWHRVZHTXPOW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 460.31, ALogP 4.43, HBA 6, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): CNC(=O)c1cc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc2c1
InChIKey: ULCYMYBQXDDMMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 420.47, ALogP 3.37, HBA 7, HBD 3, PSA 113.44, QED 0.55
Compound (SMILES): CCN1CCN(c2c/c(=N\c3ccc(F)c(Cl)c3)n(C)c(=O)n2C)CC1
InChIKey: MYUWPWHPIHWXHL-LTGZKZEYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 379.87, ALogP 1.89, HBA 6, HBD 0, PSA 45.77, QED 0.82
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)s2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIKey: UXYGAKDNYIEHEB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human GCGR transfected in HEK293T cells assessed as intracellular cAMP accumulation incubated for 60 mins by FRET assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 715.34, ALogP 8.92, HBA 5, HBD 3, PSA 112.57, QED 0.12
Compound (SMILES): CCC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: CMPKDHBFCVNFDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 643.83, ALogP 5.08, HBA 7, HBD 3, PSA 116, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(Cc3ccc(S(C)(=O)=O)cc3)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: BKPHKQKVJBUXHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.57, ALogP 3.52, HBA 8, HBD 2, PSA 118.45, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)n2CCC(=O)N[C@H]1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2F)C[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: IELGUIWTLOVROV-JNQIMCCTSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 730.8, ALogP 4.31, HBA 6, HBD 3, PSA 136.61, QED 0.25
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: UYAZEIAQRTVQME-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CCC1)CC2)c1cccc(C(F)F)c1F
InChIKey: DWTHQDLDDBLVLM-DUSLRRAJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 526.6, ALogP 5.56, HBA 6, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): Cc1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cnc1OC(C)C
InChIKey: HUUWHFISZMLRAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.51, ALogP 2.61, HBA 7, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-JUOYHRLASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JFVOHZCBLQFMHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 813.84, ALogP 5.54, HBA 12, HBD 3, PSA 198.88, QED 0.09
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: DWMSRJBZWBSJGZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.42, ALogP 4.54, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): C[Si]1(Cl)C=CC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IXFZJMFQDLWCLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.93
Compound (SMILES): CC(C)Oc1ncc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)cc1F
InChIKey: NTEISXQXHNYYJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 455.53, ALogP 3.22, HBA 7, HBD 1, PSA 97.31, QED 0.68
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)ccc1=O
InChIKey: MBWWFMZTASJCJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.54, ALogP 2.64, HBA 7, HBD 1, PSA 97.19, QED 0.75
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: FAGZHOXQCUXUKE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.24, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc2c(c1)CCC2
InChIKey: YQCOJQDNEROQBC-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.39, ALogP 1.21, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JJGUELHYJFCDMI-FGAOGKJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: OAOPIKSDTOWHRY-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.29, ALogP 2.2, HBA 6, HBD 2, PSA 110, QED 0.74
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: LRUYQYYTEDGUJS-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.3, ALogP 1.73, HBA 6, HBD 2, PSA 110, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc3oc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)cc3c2)cc1Cl
InChIKey: YBTBJEHUUOJMQK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 777.3, ALogP 8.35, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): COc1cc2sc(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)c(F)c2cc1OC
InChIKey: JINUHGPNLVZPDJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.34, ALogP 4.03, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: QEFQUKBCGQOKNC-HNKWHGCMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 547.66, ALogP 4.93, HBA 8, HBD 4, PSA 124.95, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)Cn1c(=O)[nH]c2ccccc21
InChIKey: VZJYHRKCUCAJOW-MAARLIENSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.75, ALogP 2.55, HBA 6, HBD 4, PSA 145.4, QED 0.27
Compound (SMILES): COc1cc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc(OC)c1OC
InChIKey: GBTFYPAFZUTZLY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 461.52, ALogP 4, HBA 6, HBD 2, PSA 105.36, QED 0.45
Compound (SMILES): Cn1c(NC2CCOCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: PAFJGSFTVOJKPJ-LTGZKZEYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.82, ALogP 2.34, HBA 6, HBD 1, PSA 60.55, QED 0.91
Compound (SMILES): CC(C)(O)c1cccc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: DJYAVARLOUUVPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.42, ALogP 4.01, HBA 6, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): Cn1c(NCCc2ccc(O)cc2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: JQXBNQUKETYQHI-LYBHJNIJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.86, ALogP 3.11, HBA 6, HBD 2, PSA 71.55, QED 0.69
Compound (SMILES): CC[C@H](CNC(=O)c1[se]c2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: ANRVUXOPCJKCCE-MRVPVSSYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.28
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccnn3C)nn3cccc23)C1=O
InChIKey: ZDHAZSMOPMHAMP-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.32, ALogP 0.77, HBA 8, HBD 1, PSA 97.42, QED 0.72
Compound (SMILES): COc1cc(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)cc(OCCC(C)(C)C)c1
InChIKey: VIPPBKPGIQNWGC-QRCVRZPMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.66, ALogP 7.52, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CC=C1CC(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H](C)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: MTCIQDYZZJKYGU-GTJUPPFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 550.63, ALogP 5.72, HBA 6, HBD 1, PSA 71.74, QED 0.32
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccccc1Cl
InChIKey: OAHMOAIRQOZQMN-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 274.77, ALogP 1.37, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C1c2c(-c3ccc(F)c(F)c3)c3ncccc3n2C[C@@H](CO)N1C1CC1
InChIKey: ZVELTLWSFWVYFU-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 369.37, ALogP 2.96, HBA 4, HBD 1, PSA 58.36, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(Cl)c2)CC1
InChIKey: UJIPJGULLVITBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.87, ALogP 2.68, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(C)Cc1ccccc1
InChIKey: MMYGSGACBNNNDL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.4, ALogP 4.51, HBA 4, HBD 1, PSA 53.43, QED 0.66
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(CCc1ccccc1)Cc1ccc(Cl)cc1
InChIKey: PZPMUBDIGHDPHC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 201.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.97, ALogP 6.78, HBA 4, HBD 1, PSA 53.43, QED 0.28
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(Cl)c4)n[nH]c3c2)ccn1
InChIKey: MSESQPTVKVHBBX-QHHAFSJGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 445.95, ALogP 4.86, HBA 5, HBD 2, PSA 80.06, QED 0.46
Compound (SMILES): CCCCCCCCC(=O)c1cccc2oc(-c3cc(OC)ccc3OC(=O)N3CCCC3)cc12
InChIKey: XFBJUMZGUOUWSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.6, ALogP 7.64, HBA 5, HBD 0, PSA 68.98, QED 0.21
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCOc4ccc(CC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: DQTQQGSGPHZPKI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 748.86, ALogP 4.79, HBA 9, HBD 3, PSA 167.11, QED 0.14
Compound (SMILES): C=C(C)C(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: QBDYSNSZYZKJMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 687.91, ALogP 5.66, HBA 8, HBD 3, PSA 116, QED 0.17
Compound (SMILES): CC(=O)NC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: VCWJHAYHLICLGV-JOCHJYFZSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.48, ALogP 4.32, HBA 4, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): CC(C)n1cc(Nc2nc(N(C)[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: MYIPAIDOIRITFQ-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.44, ALogP 3.11, HBA 7, HBD 2, PSA 87.55, QED 0.72
Compound (SMILES): Cn1cc(-c2ccccn2)c2cc3ccncc3cc21
InChIKey: ZXCJYBJZQRAERV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) extracted from bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: GFEDFYGHXJSNGS-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.8, ALogP 5.32, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(OC4CCNCC4)n3)cc2)c1
InChIKey: NDKGPVMCAHETOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 531.62, ALogP 4.1, HBA 8, HBD 3, PSA 113.95, QED 0.31
Compound (SMILES): N#Cc1ncc(Nc2cn(-c3ccccc3)cn2)nc1N1CCC2(CN(CC(F)(F)F)C2)C1
InChIKey: QQUAWNNDWXGSMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.46, ALogP 3.35, HBA 8, HBD 1, PSA 85.9, QED 0.63
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)ccc1=O
InChIKey: KTGRHXPXJILKRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.49, ALogP 1.86, HBA 7, HBD 1, PSA 97.19, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1O
InChIKey: WYJZHPVVORXBKD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 479.88, ALogP 3.25, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCC2)c1ccc(Cl)nc1
InChIKey: ZXCJTBXLUKVGPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate measured after 20 mins by Ellman's method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.01, ALogP 5.95, HBA 4, HBD 2, PSA 66.91, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: ACGAZQGBTOUULM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nccc4nc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: XGWTUMXGRGKCCS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 711.1, ALogP 3.8, HBA 11, HBD 2, PSA 155.64, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)N(C)C(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: BQHASHMDXBKLKV-PNBNRWGDSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 662.81, ALogP 3.29, HBA 6, HBD 3, PSA 136.61, QED 0.29
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Nc3ncc(Br)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)ccc2OCCOCCOCCO)CC1
InChIKey: HDELHUFLYCXDTG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 765.69, ALogP 2.09, HBA 13, HBD 3, PSA 188.65, QED 0.17
Compound (SMILES): Cc1ccccc1CN(C(=O)c1sc(-c2cc(F)c(F)c(O)c2F)nc1C)C(C)C
InChIKey: VBMODDUHWNGPOW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 434.48, ALogP 5.6, HBA 4, HBD 1, PSA 53.43, QED 0.53
Compound (SMILES): O=C(NNc1nc(-c2ccc(Br)cc2)cs1)c1ccc([N+](=O)[O-])cc1
InChIKey: YMRLCPCKHQQZOX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.26, ALogP 4.24, HBA 6, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)NCc2ccccc2OCCCOc2ccccc21
InChIKey: WXSWXCPBVNIKQH-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.54, ALogP 2.87, HBA 7, HBD 3, PSA 114.45, QED 0.49
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCn3cn[nH]c3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: LMGVBBCJGKGRKK-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 744.67, ALogP 3.55, HBA 9, HBD 5, PSA 180.43, QED 0.08
Compound (SMILES): Cc1cc(NC(=O)c2cc(F)ccc2N2CCCC2)ccc1CNC(=O)OCc1cccnc1
InChIKey: DMGFSDPFBBRORT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 4.81, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=S(=O)(CCCCCl)N1OCC[C@H]1c1ccccc1
InChIKey: LKVHVVBMUQEYIX-ZDUSSCGKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 303.81, ALogP 2.71, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cccc4nc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: PHSRMHBUXDNAPN-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 710.12, ALogP 4.41, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): C[C@@H]1C[C@@H](N2CCC2)CN1c1ccc(-n2cnc(Nc3cnc(C#N)cn3)c2)cc1
InChIKey: YESDHPCMNPYCFZ-OXQOHEQNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.49, ALogP 2.95, HBA 8, HBD 1, PSA 85.9, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UVEYYWXYZSRTAB-QMXSGTOZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1200.45
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](O)C5)c4)c(=O)c3[nH]2)C1
InChIKey: QCVHBUCSNYPPNH-UPULCKDPSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 512.66, ALogP 4, HBA 7, HBD 2, PSA 91.97, QED 0.41
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3cc4cc(F)ccc4o3)cc2-n2c(-c3ccc(F)cc3F)nnc21
InChIKey: XDQIMTBLEODUSX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.51, ALogP 6.19, HBA 6, HBD 1, PSA 72.95, QED 0.31
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C3CC3)nn3cccc23)C1=O
InChIKey: OGZFJYGJLFNBRO-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 283.29, ALogP 1.25, HBA 6, HBD 1, PSA 79.6, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: KQNRTXBYQOINBY-LNOJOOMQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 624.63, ALogP 7.26, HBA 4, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COc1cc2sc(C(=O)NC[C@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCOCC4)n3)cc2)c1
InChIKey: HLUDOFREVFRWEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 531.62, ALogP 4.56, HBA 8, HBD 3, PSA 113.95, QED 0.3
Compound (SMILES): COc1ccc(OCCC(C)(C)C)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: XBUMKIQOMINIMG-COCGKQBLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 = 6078 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.66, ALogP 7.52, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(CSc2cccc3ccccc23)cc1
InChIKey: JONQYQDMQFLURF-JFLMPSFJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.96, ALogP 6.46, HBA 5, HBD 1, PSA 84.6, QED 0.14
Compound (SMILES): COc1ccc(C#Cc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: MWMVVHRLIVQPPP-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 268.27, ALogP 2.5, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)nc(C1CN(c3nc(Cl)nc4ccccc34)C1)n2-c1ccccc1
InChIKey: NVVCPPYPTJUJEL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 425.92, ALogP 5.53, HBA 5, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: TUVDBSKGGSDASL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 883.98, ALogP 7.49, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)COCC3)cccc1C(F)(F)F
InChIKey: IWSVGRXYGNXMSF-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.52, ALogP 5.32, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(Cc3ccccc3)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WCHYFLFKDYDPGB-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 559.59, ALogP 4.94, HBA 6, HBD 2, PSA 108.99, QED 0.23
Compound (SMILES): Cn1c(N2CCNCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: WIVYEEIXAGYJLE-XSFVSMFZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.81, ALogP 1.16, HBA 6, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4nc(Cl)ccc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: QWOOSALLSLQJOG-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 744.56, ALogP 5.06, HBA 10, HBD 2, PSA 142.75, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SAUKGYVJUGNZRP-HDMCBQFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated with compound for 5 mins and measured after 60 mins
Measurement: IC50 = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 1145.28
Compound (SMILES): Cc1cccc(-c2nnc3n2-c2cc(C(=O)NCc4c(F)cc(F)cc4F)ccc2SC3C)c1
InChIKey: QZXBBAOFLSUFTN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 480.52, ALogP 5.76, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): C[C@H](Oc1ccnc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)[C@@H]1CCCN1C
InChIKey: MIUFORKWYHBPRW-HMFCALDFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.58, ALogP 3.55, HBA 10, HBD 1, PSA 126.98, QED 0.6
Compound (SMILES): COc1ccccc1CNC(=O)CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: UVGMQVDAVVTHLO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 560.53, ALogP 6.62, HBA 5, HBD 3, PSA 83.22, QED 0.19
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)nc3cc(OC)c(OC)cc23)cc1
InChIKey: XVQURGRVZBOMCU-RGVLZGJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.39, ALogP 3.41, HBA 7, HBD 1, PSA 77.86, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2ccc(Br)cc2)n(Cc2ccccn2)n1
InChIKey: SEFMFRZTDMLBBB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.32, ALogP 4.71, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3ccccc3OCCCN)cn2)cn1
InChIKey: DLZFLRYHLHSADI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 335.37, ALogP 2.01, HBA 8, HBD 2, PSA 114.67, QED 0.63
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CCC(O)CC1
InChIKey: LZSPHUVSWRVKSL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 372.37, ALogP 2.84, HBA 5, HBD 2, PSA 73.66, QED 0.8
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: NMFBRCDVAFUTHY-TZYHBYERSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 730.69, ALogP 4.1, HBA 7, HBD 5, PSA 158.85, QED 0.1
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc2ccccc2c1
InChIKey: LELIVYBOHRBYFD-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 290.39, ALogP 1.87, HBA 3, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1cccc(Cl)c1
InChIKey: TXINUCVZQJOVNN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 397.71, ALogP 6.33, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(I)cc2)cs1
InChIKey: CZNJKKJUFOMBCW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 22.48 nM (pChEMBL 7.650000095367432)
Descriptors: MW 475.14, ALogP 5.97, HBA 3, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): CC(=O)C1=CC(=O)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O
InChIKey: PXIASNQFESLGPQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 372.36, ALogP 0.67, HBA 7, HBD 1, PSA 126.4, QED 0.6
Compound (SMILES): CCN1C(=O)C(C)S/C1=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: DYIIYDSEJGZALQ-MNDPQUGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.48, ALogP 2.25, HBA 7, HBD 1, PSA 104.62, QED 0.84
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(CO)c(F)c3F)cc12
InChIKey: USZSPNRJPLHYAU-RTFZILSDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 702.63, ALogP 3.36, HBA 7, HBD 5, PSA 158.85, QED 0.1