lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1
InChIKey: MQAJJAZRMZAQOE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 303.34, ALogP 2.37, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2F)c1O
InChIKey: SGEBEMJCOPYLJE-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.88, ALogP 3.25, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(N5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: CFDYPEPYHDATQI-FPYGCLRLSA-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 397.48, ALogP 4.21, HBA 5, HBD 2, PSA 80.06, QED 0.54
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(F)c(N3CC(F)(F)C3)n2)C1=O
InChIKey: UXIGZQLCENPBMA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.25, ALogP 1.32, HBA 5, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): COc1ccc(C(C)(C)c2cc(Cl)c(OCC3CCN(C(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C#N)c2)cc1
InChIKey: SIYSHWXKMSVKEH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wildtype AR (unknown origin) transcriptional activity transfected in HEK293T cells co-transfected with PSA-luciferase reporter and pRL-TK assessed as reduction in PSA-luciferase activity incubated for 24 hrs by luminescence based microplate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 768.31, ALogP 6.24, HBA 9, HBD 2, PSA 158.14, QED 0.14
Compound (SMILES): CC(C)n1ccc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)n1
InChIKey: CBJZDMMDINAEGQ-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.42, ALogP 3.69, HBA 6, HBD 3, PSA 83.45, QED 0.64
Compound (SMILES): [N-]=[N+]=NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OGPGBAPYNRZPKS-VIFPVBQESA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human DAO assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 248.24, ALogP 1.11, HBA 3, HBD 2, PSA 115.16, QED 0.45
Compound (SMILES): CC(C)n1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: SCIPVNAHJIXCCV-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 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 471.56, ALogP 5.45, HBA 8, HBD 2, PSA 102.16, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccccc3F)cs2)cc(OC)c1
InChIKey: RHORANFNFPHWAD-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 = 16.61 nM (pChEMBL 7.78000020980835)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)cc(F)c1=O
InChIKey: GNNDMTRFOVNPKK-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.53, ALogP 2.78, HBA 7, HBD 1, PSA 97.19, QED 0.72
Compound (SMILES): O=C(OCCc1ccc(N=C=S)cc1)c1ccc(F)cc1
InChIKey: FZVDHUZERNBKBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 using arachidonic acid as substrate at 10 uM preincubated for 10 mins followed by substrate addition and measured after 30 secs
Measurement: IC50 = 64560 nM (pChEMBL 4.190000057220459)
Descriptors: MW 301.34, ALogP 3.96, HBA 4, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)cs1
InChIKey: HAMHKEDQFJNAOI-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 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc4oc(C5C(C(N)=O)c6ccccc6C(=O)N5c5ccc(C6CC6)cc5)cc4c3)cc2)ccc1O
InChIKey: LBAYIVCUIYUISR-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 726.81, ALogP 7.28, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): Cn1c(NC2CCCCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: OUISLUFTFQLUNV-OQKWZONESA-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 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.85, ALogP 3.49, HBA 5, HBD 1, PSA 51.32, QED 0.91
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)N5CCCC5)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: QLVYJVOHLBIJBK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 635.81, ALogP 4.69, HBA 7, HBD 2, PSA 116.22, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: ORIOUGITFLBWAC-NRRYGQPISA-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 655.17, ALogP 3.36, HBA 6, HBD 4, PSA 145.4, QED 0.26
Compound (SMILES): COc1cc2sc(C(=O)NCC(C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-UHFFFAOYSA-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 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): N[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)c2cc(Cc3cc(F)cc(F)c3)nn2C1
InChIKey: FTIZJNZMDWTMGX-GOSISDBHSA-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 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.41, ALogP 3.75, HBA 4, HBD 1, PSA 64.15, QED 0.62
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2OCC2CCCCC2)ccn1
InChIKey: YZUQMQAGNGCMFC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 88.11 nM (pChEMBL 7.050000190734863)
Descriptors: MW 532.62, ALogP 5.96, HBA 5, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc(OCCOCCN2CCC(O)C2)cc1
InChIKey: DBURCMXUKJMOGJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 686.25, ALogP 5.89, HBA 9, HBD 3, PSA 116.44, QED 0.11
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NINJRHHFUHPYSW-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(I)c2cc1OC
InChIKey: UYMNMXBZSXCSMJ-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 435.24, ALogP 2.73, HBA 5, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: KWVVMFBGENCXOO-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 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.46, ALogP 5.35, HBA 3, HBD 2, PSA 60.6, QED 0.46
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: RDQFVUTXHMTGLR-SOFGYWHQSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 687.91, ALogP 5.66, HBA 8, HBD 3, PSA 116, QED 0.17
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor IIa (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1
InChIKey: CSYUESZFATUTHP-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 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCCC(=O)N4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: SSXJSBLKMHBTEA-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 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 670.79, ALogP 4.34, HBA 8, HBD 3, PSA 157.88, QED 0.2
Compound (SMILES): CN1CCC(NC(=O)c2ccnc(C#Cc3ccc(Nc4ncc(-c5ccccn5)c(N[C@H]5CC[C@H](O)CC5)n4)cc3)c2)CC1
InChIKey: LJAJPVCVMWUJIA-RBVBKHBDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 602.74, ALogP 4.62, HBA 9, HBD 4, PSA 128.19, QED 0.22
Compound (SMILES): CCS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: GICVHQXXJQSSTB-NSHDSACASA-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 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 241.31, ALogP 1.71, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C)c4ccccc4n3)C2)nc2ccccn12
InChIKey: XLXQJZVOWFNWAR-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.46, ALogP 3.97, HBA 6, HBD 0, PSA 59.73, QED 0.5
Compound (SMILES): C[C@@H]1Cn2c(c(-c3ccc(Cl)c(F)c3)c3ncccc32)C(=O)N1CCO
InChIKey: QKTSRUWZRKZYQP-LLVKDONJSA-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 373.82, ALogP 3.33, HBA 4, HBD 1, PSA 58.36, QED 0.77
Compound (SMILES): COc1cc2nc(C)nc(NNC(=O)c3ccccc3)c2cc1OC
InChIKey: SAQOITOVKAFOSW-UHFFFAOYSA-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 = 0.617 nM (pChEMBL 9.210000038146973)
Descriptors: MW 338.37, ALogP 2.71, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCDSZNUOMVPMPO-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 769.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): O=C(NCC(F)F)c1ccc2c3c1CCN3CCNC2
InChIKey: HVYYJTOUPUFRFH-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.31, ALogP 1.15, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cn1c(NCc2ccc(F)cc2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: YJNCFGHZNRABSH-HKOYGPOVSA-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 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 390.82, ALogP 3.5, HBA 5, HBD 1, PSA 51.32, QED 0.74
Compound (SMILES): CN1CC2(CCN(c3cncc(Nc4cn(-c5ccccc5)cn4)n3)C2)C1
InChIKey: FIMNGLRUPRJFST-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.45, ALogP 2.55, HBA 7, HBD 1, PSA 62.11, QED 0.77
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H]3CCCN3)cc2[nH]1
InChIKey: RULSZGYIKYDTOS-QMMMGPOBSA-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 296.35, ALogP -0.11, HBA 4, HBD 4, PSA 106.85, QED 0.63
Compound (SMILES): COc1cc2sc(C(=O)NCCc3nnn[nH]3)c(F)c2cc1OC
InChIKey: FTHFPNSJECBBBH-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 351.36, ALogP 1.54, HBA 7, HBD 2, PSA 102.02, QED 0.7
Compound (SMILES): CCNC(=O)/C=C/c1c(-c2c(-c3cccc(C)n3)nn3c2CCC3)ccc2ncnn12
InChIKey: FFKAICQOVLFBCQ-ZRDIBKRKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.49, ALogP 3.06, HBA 7, HBD 1, PSA 90, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(-c4ccccc4)cc3)nc2=O)cc1Cl
InChIKey: ZSBIFJPBMOLDFV-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.04, ALogP 4.96, HBA 6, HBD 2, PSA 108.99, QED 0.26
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(Br)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: NQVQPKLNCCFWJN-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 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 430.19, ALogP 2.5, HBA 6, HBD 2, PSA 110, QED 0.62
Compound (SMILES): COc1cc2sc(C(=O)NCC(F)(F)C(=O)O)c(F)c2cc1Br
InChIKey: UPSZAPRDBUGFTP-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 412.18, ALogP 3.26, HBA 4, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): O=C(O)c1cc(C#Cc2ccccc2Cl)ccc1O
InChIKey: NPEPHIHXOQKCNJ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.69, ALogP 3.14, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC[C@H]2Nc1ncnc2[nH]ccc12
InChIKey: UVNSDOGOYDQGLY-CYBMUJFWSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.31, ALogP 3.06, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4cc(CNC5(C)CCC5)[nH]c4c3=O)c2)CCC1
InChIKey: CLRHUOCGHZOGHG-UHFFFAOYSA-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 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 510.56, ALogP 4.97, HBA 6, HBD 2, PSA 80.53, QED 0.38
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: RRLZGXZCTJJKMV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 504.53, ALogP 5.34, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CN(CC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)C(=O)c1ccccn1
InChIKey: LEQKNTHXLAZJDX-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.63, ALogP 4.45, HBA 4, HBD 0, PSA 62.74, QED 0.64
Compound (SMILES): Cc1cccc(Cc2cc3n(n2)CCCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c1
InChIKey: OMMLNUFYRWJDEP-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.44, ALogP 4.85, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1cnc2ccccc21
InChIKey: PSWBHADZXIHTJC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 632.78, ALogP 3.65, HBA 6, HBD 3, PSA 125.43, QED 0.3
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O)N1CCc2ccccc21.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YWLYLGZPFXRLNM-OXUURUQTSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 23940 nM (pChEMBL 4.619999885559082)
Descriptors: MW 982.98, ALogP -7.53, HBA 19, HBD 14, PSA 470.15, QED 0.07
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@@H](c5nncn5C)C5CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: IWUQYXBCUOGVLS-BVZFJXPGSA-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 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 538.62, ALogP 5.63, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): CCc1c(N2CCN(C(=O)c3noc4ccccc34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: UYTRABKFAWFLFM-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 = 2371 nM (pChEMBL 5.619999885559082)
Descriptors: MW 711.1, ALogP 4.67, HBA 11, HBD 1, PSA 140.1, QED 0.26
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc(Nc3cn(-c4ccccc4)cn3)cnc2C#N)C1
InChIKey: JWHVIUUVYBSJNE-MRXNPFEDSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCOCCN2CCCC2)c1
InChIKey: QQVQSBVTDMSJLH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 670.25, ALogP 6.92, HBA 8, HBD 2, PSA 96.21, QED 0.11
Compound (SMILES): COCCS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: AUEBHMVLZFMWCZ-LBPRGKRZSA-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 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 271.34, ALogP 1.34, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CC(=O)N1CCN(C(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)CC1
InChIKey: AFTYTKAOCKKLPA-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.39, ALogP 2.55, HBA 5, HBD 1, PSA 73.74, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: BZPLCRFPYRDKGV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 538.69, ALogP 4.45, HBA 6, HBD 2, PSA 95.91, QED 0.31
Compound (SMILES): CC(C)n1nc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cc1C(=O)N1CCN(C)CC1
InChIKey: IXCBZIRATYCNJN-NRFANRHFSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.62, ALogP 3.97, HBA 8, HBD 3, PSA 107, QED 0.37
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RDMRNMPGVHYYQT-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 926.06, ALogP 8.66, HBA 12, HBD 3, PSA 198.88, QED 0.04
Compound (SMILES): Cc1cc2c(c(O)c1-c1nnc(N[C@@H]3CCCC[C@H]3O)c3cnccc13)CCO2
InChIKey: CAODOERBJCKNFB-IAGOWNOFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as decrease in IL-1beta level incubated for 3 hrs followed by nigericin stimulation for 1 hr by AlphaLisa assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.46, ALogP 3.36, HBA 7, HBD 3, PSA 100.39, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: HZNQONMMEIJNNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5-FAM-KKLNRTLSVA-COOH as substrate
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.48, ALogP 3.76, HBA 6, HBD 2, PSA 96.03, QED 0.66
Compound (SMILES): C[S@+]([O-])CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCC[C@H](O)C2)c1
InChIKey: KFHIYAGBQMINEV-IQQNAPFFSA-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 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 578.13, ALogP 1.36, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(NC(=O)c4cc(N5CCC[C@@H]5c5cc(F)ccc5F)c[nH]c4=O)ccc3[nH]2)CC1
InChIKey: QNHQXKMTCFPQHL-HHHXNRCGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 560.61, ALogP 4.12, HBA 5, HBD 3, PSA 104.54, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)CCC3)n1
InChIKey: LJTCAIUCQUCXNU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.54, ALogP 3.65, HBA 7, HBD 2, PSA 115.79, QED 0.48
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: TUPJAKZMYMROFB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 580.73, ALogP 4.66, HBA 7, HBD 2, PSA 112.98, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccccc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: PPNJPCJVBWBRIW-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 634.75, ALogP 2.64, HBA 6, HBD 4, PSA 145.4, QED 0.26
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)c1ccc(F)cc1
InChIKey: WETDJGHZVYHNML-SECBINFHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.28, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: CAXBXKYGOFJRDO-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.42, ALogP 0.96, HBA 7, HBD 1, PSA 97.19, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc(Oc3ccc(C(=O)Nc4cccc(NS(C)(=O)=O)c4)cc3)cc2)cc1Cl
InChIKey: DEXAGWARDQEVDX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 737.28, ALogP 8.02, HBA 6, HBD 3, PSA 147.9, QED 0.14
Compound (SMILES): O=C(O)c1cc(CCCCc2ccccc2)ccc1O
InChIKey: BCRIENZNBUXEMK-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Inverse agonist 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: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 270.33, ALogP 3.66, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CC(=O)N1CC=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncccc3O)CC2)CC4C)CC1
InChIKey: NCUZLKSDWLCIJF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN helicase (500 to 942 residues)(unknown origin) using fluor/quencher-labeled forked double-stranded DNA substrate assessed as decrease in helicase unwinding activity preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ATP by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 739.15, ALogP 4.62, HBA 10, HBD 2, PSA 155.03, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: VKMIXXVTAPIKRP-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1R in C57Bl/6Jhsd mouse cortex membrane incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.47, ALogP 6.27, HBA 6, HBD 1, PSA 68.62, QED 0.42
Compound (SMILES): CN1CCC(O)(c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)CC1
InChIKey: NBEXQOPXIBYMKW-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.58, ALogP 3.92, HBA 8, HBD 3, PSA 107.81, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)cc1
InChIKey: RROHFAMTJWNPIZ-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1R in C57Bl/6Jhsd mouse cortex membrane incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 528.46, ALogP 6.35, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCC2)c1ccc(Cl)nc1
InChIKey: OQCDQGZXOSVMOQ-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.96, ALogP 5.17, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)cc1
InChIKey: CFFZEYKFJXTZLZ-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 = 171.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.38, ALogP 4.8, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Cl)c1)c1c[nH]c2ncccc12
InChIKey: AFFMZYXQUPHAGY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 325.75, ALogP 3.16, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cnc3cc(NC(=O)c4cc(N5CCC[C@@H]5c5cc(F)ccc5F)c[nH]c4=O)ccc3c2)CC1
InChIKey: ONJIOFYPRDHNMD-MUUNZHRXSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 572.62, ALogP 4.18, HBA 6, HBD 2, PSA 101.64, QED 0.37
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZHYFTEPCZRIMNT-AGOGZBENSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 29230 nM (pChEMBL 4.53000020980835)
Descriptors: MW 457.01, ALogP 5.4, HBA 7, HBD 2, PSA 66.38, QED 0.23
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(F)c(F)c6)n5)c4)ccc23)cn1
InChIKey: JKAGNKCPRKQEPQ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 590.63, ALogP 7.68, HBA 7, HBD 2, PSA 93.96, QED 0.19
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: CESYHBREXNPSLE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 388.35, ALogP 3.78, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3ccc(Cl)cc3F)nnc21
InChIKey: GDPMOKNEBAZVNB-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 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 518.92, ALogP 6.24, HBA 5, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1
InChIKey: YAOJYNZEFQIHLG-RMKNXTFCSA-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 424.55, ALogP 4.12, HBA 5, HBD 2, PSA 74.07, QED 0.5
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1sccc1Cl
InChIKey: IXMHOQHNDDSLRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.82, ALogP 2.94, HBA 5, HBD 3, PSA 96.3, QED 0.44
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@@H]6C[C@@H]65)[nH]c4c3=O)c2)C[C@H](C)C1
InChIKey: AMBCFZSKSNLZOC-GABSUKOUSA-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 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.6, ALogP 5.17, HBA 6, HBD 1, PSA 71.74, QED 0.38
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(O)cc2)cs1
InChIKey: AUBJYDBYCRMPJU-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 = 41.64 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.24, ALogP 5.07, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: RLESVIOCYPDWKF-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.55, ALogP 3.82, HBA 9, HBD 3, PSA 130.48, QED 0.36
Compound (SMILES): O=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)-n1c(nnc1-c1ccccc1)CS2
InChIKey: GMZCKXZSYXUSNT-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 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.46, ALogP 4.89, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): O=C(N1CCC2(CC1)CC(CN1CCCCS1(=O)=O)CCO2)C1(c2ccccc2F)CCCC1
InChIKey: LCEAFPFPPBOLFF-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.66, ALogP 3.85, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CNCC3)cccc1C(F)(F)F
InChIKey: ALSMRGTYWDRDTI-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 486.54, ALogP 4.89, HBA 6, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(F)cc1
InChIKey: FARPKEMFEHEADT-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.8, ALogP 4.36, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): Cn1c(NCc2ccc(C(F)(F)F)cc2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: CYIJBZAGEPCSHT-OVVQPSECSA-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 440.83, ALogP 4.38, HBA 5, HBD 1, PSA 51.32, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(NC4CCN(C(N)=O)CC4)c2)CCC3)n1
InChIKey: FIIJBGWFMCJCBE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.52, ALogP 3.22, HBA 6, HBD 2, PSA 101.96, QED 0.68
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CC[C@H](Cn2ccnc2)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: HVFWTXCTJJSSJN-HSZRJFAPSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 515.49, ALogP 5.08, HBA 5, HBD 0, PSA 55.95, QED 0.34