lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c(/C=C/C=C/CCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: AIISCGRDSDCZJK-AOGGBPEJSA-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 inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 5.84, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1c(Cl)cccc1Cl
InChIKey: JKTGHDJCPWCIGE-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 Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.22, ALogP 2.02, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC[C@H](O)C(F)(F)F
InChIKey: GFUHQKKMGYQEJZ-GUYCJALGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 598.02, ALogP 2.38, HBA 8, HBD 3, PSA 142.11, QED 0.36
Compound (SMILES): CC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: WQWLTAJLDIDJJN-UGNFMNBCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.6, ALogP 3.33, HBA 8, HBD 3, PSA 107, QED 0.38
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3ccc(N4CCN(CCF)CC4)cc3)cn2)cn1
InChIKey: LTUPKPCNKYHOIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.37, HBA 8, HBD 1, PSA 85.9, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)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: SEUGOZHQLRMADQ-XFDCLTQUSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 628.59, ALogP 7.09, HBA 4, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)F)CN3CCNC2
InChIKey: CEZGAQUSAMQGCJ-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.33, ALogP 1.71, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(Nc1cccc2ccccc12)[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MMSKAJWMGRDZQR-VTSFKBOXSA-I
Target: Platelet factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02776
Assay: Inhibition of recombinant human PF4 (32 to 101 residues) extracted from Escherichia coli using heparin-biotin as substrate by BLI assay
Measurement: IC50 = 64550 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1567.74
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(C(=O)O)c1ccccc1
InChIKey: OVNALGNCGKVPKO-RMIAVFTNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 4.57, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: GLIIUHIGCHIMQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc(OC)c1OC
InChIKey: QUFQLBROJOMZQH-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: UESJFJQLLKZLHK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.7, ALogP 4.15, HBA 7, HBD 3, PSA 133.21, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)cc1Cl
InChIKey: FCEJLXQYGLXPJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 510.36, ALogP 4.07, HBA 10, HBD 3, PSA 146.37, QED 0.32
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2F)cs1
InChIKey: IWFMDWYRVYHMQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CN1CC[C@@H]2CN(c3ccc(-n4cnc(Nc5cnc(C#N)cn5)c4)cc3)C[C@@H]21
InChIKey: YAMSFIJNSGYSQC-BEFAXECRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): CN(C)c1ccc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)cc1
InChIKey: PYAUILQEXURBDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.61, ALogP 3.61, HBA 6, HBD 1, PSA 75.5, QED 0.6
Compound (SMILES): COc1ccc(F)c(CCCCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: ARRKUFGOWDIPSW-UHFFFAOYSA-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 inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.52, ALogP 5.98, HBA 3, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C(F)(F)F)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2cc(CC(C)(C)O)ccc21
InChIKey: QDGFGVIPBGNRJG-DQQHMPIDSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 788.88, ALogP 4.31, HBA 7, HBD 4, PSA 156.84, QED 0.19
Compound (SMILES): N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: UMRRCHQTLQHJFP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 869.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 305.36, ALogP 3.93, HBA 4, HBD 1, PSA 65.78, QED 0.8
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cc(F)cc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)nc2n1C1CCCC1
InChIKey: SWPMFAIVKJTEBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 526.58, ALogP 4.77, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)NCCO)n1
InChIKey: ANOIMWJHDKSQJW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) using STK-Substrate 1-biotin as substrate assessed as inhibition rate measured after 50 mins by HTRF KinEASE-STK S1 kit
Measurement: IC50 = 30.78 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.01, ALogP 3.1, HBA 9, HBD 4, PSA 114.88, QED 0.34
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)c1ccccc1
InChIKey: ZFXKMXFCHUVWTF-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 238.29, ALogP 3.13, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: IVRPBAHFNLZOPF-OHRWXDHWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): COC[C@@H](C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: INSWHBRQUAPOBX-MNOVXSKESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 356.43, ALogP 2.71, HBA 8, HBD 3, PSA 105.57, QED 0.57
Compound (SMILES): CN1CCN(c2cccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c2)CC1
InChIKey: PWQYXNYCRXGTEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): COc1ccc(F)c(CCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: RHGBSNJNZBBFSE-UHFFFAOYSA-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 inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.44, ALogP 4.81, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): O=C(NC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: SODZSKFXEQWOEP-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 257.34, ALogP 1.04, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)ccn1
InChIKey: ZWONNFONQDQXSN-RMKNXTFCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 312.38, ALogP 4.38, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): COc1cc(N2CCCCC2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: IIWUXSDPYUVDPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 3.28, HBA 8, HBD 1, PSA 91.89, QED 0.73
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1OC
InChIKey: KJLZKQLYGGJWHO-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 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.33, ALogP 2.26, HBA 5, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): COCc1cccc(CC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: LTOKSVFUTQZXGU-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 321.38, ALogP 3.4, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(F)c2cc1Br
InChIKey: BKJAMYHLQIYMFG-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.2, ALogP 3.02, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C(Nc1cccc(F)c1)c1nc(-c2ccccc2)cs1
InChIKey: SXTLSNPTHODHOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 214.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1cc(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)cc(OCc2ccccc2)c1
InChIKey: KQDXARZJXURYKT-IMWYQZLDSA-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 inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.62, ALogP 7.28, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1OC
InChIKey: UOLYHAHYGWEFGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.5, ALogP 3.99, HBA 5, HBD 2, PSA 96.13, QED 0.5
Compound (SMILES): Cc1cccc(CNC(=O)CSc2[nH]c3ccccc3c2SCC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: NIEJXKAQNPQXDM-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-nsp12/7/8/10/14 assessed as tolerance to proof reading activity of nsp14/10 exonuclease incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 544.53, ALogP 6.92, HBA 4, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(OC(F)(F)F)c2)CC1
InChIKey: NYLSSVJAZVGWEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.42, ALogP 2.93, HBA 9, HBD 1, PSA 95.13, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cc(C(C)(C)O)n(C)n3)c2C2CC2)n[nH]1
InChIKey: SCHMSCLIGJRTMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 572.64, ALogP 4.21, HBA 10, HBD 3, PSA 141.92, QED 0.28
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1cncn1C.O=C(O)C(F)(F)F
InChIKey: UOJFPDLVMTUVFJ-MKSBGGEFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3nccc(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: JQHKFBSWLVETNG-LSNLESRRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.56, ALogP 3.62, HBA 7, HBD 4, PSA 112.06, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by manual membrane clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CC(C)(O)c1ccc(OC(F)(F)F)c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: CGMPDRZROZKNPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.41, ALogP 4.9, HBA 7, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCCO)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: JRVOXWQEKPMLPH-VHNLPELQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1A receptor (unknown origin) assessed as calcium level
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 591.74, ALogP 3.18, HBA 8, HBD 3, PSA 115.2, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(=O)O
InChIKey: CPPVATBLPQLJSW-PJQXDXOGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): O=C(N1CCC2(CC1)CC(CN1CCCCS1(=O)=O)CCO2)C1(c2ccccc2)CCCC1
InChIKey: RQLVVLAAHVIBPT-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 assessed as decrease in nsP2 helicase activity in presence of RNA duplex composed of 39mer loading RNA strand/19mer displaced RNA strand by gel electrophoresis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.67, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): C(=C/N1CCCCCC1)\c1nc(Nc2ccccc2)nc2[nH]cnc12
InChIKey: CLPJINDFWLTLAW-JLHYYAGUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.43, ALogP 3.94, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): Cc1cccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: FYDFRFWMHDGMPX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2332 nM (pChEMBL 5.630000114440918)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)cc2)SC1=S
InChIKey: XXAXDWVFOJDKEO-JPNMWLNKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 29110 nM (pChEMBL 4.539999961853027)
Descriptors: MW 480.6, ALogP 4.54, HBA 8, HBD 2, PSA 94.89, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: TVJQDDPSNLASEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.47, ALogP 4.28, HBA 3, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2cccc(Cl)c2)[nH]c2ccccc12
InChIKey: UIIUVTMTOXWDIY-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-nsp12/7/8/10/14 assessed as tolerance to proof reading activity of nsp14/10 exonuclease incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 540.11, ALogP 6.36, HBA 5, HBD 3, PSA 83.22, QED 0.19
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2CNc2cc[nH]n2)CCC3)n1
InChIKey: DYUULPAOLLVYNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.24, HBA 8, HBD 2, PSA 101.61, QED 0.46
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)CCCC4=O)ncc12
InChIKey: RJQPUYIGZCQYOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.44, ALogP 4.13, HBA 6, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): COc1ccc(F)c(CCCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: RXAFLVGHTSODKM-UHFFFAOYSA-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 inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.49, ALogP 5.59, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2c3c1CCN3CCNC2
InChIKey: AJEPZLIIZFXVEN-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.42, ALogP 1.96, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)nc2)CC1
InChIKey: JXXHMIVLSTUYDF-IGQBSVTCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 707.86, ALogP 3.62, HBA 11, HBD 4, PSA 165.57, QED 0.19
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(Br)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: KVDVOPAVWAOMRX-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 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.36, ALogP 4.11, HBA 6, HBD 2, PSA 108.99, QED 0.35
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC[C@@H]1CCCN1
InChIKey: VMMZTBHCEIBDPP-NSHDSACASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.35, ALogP 1.03, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: RDDGLGLMCUTCHT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccccc2F)[nH]c2ccccc12
InChIKey: NFOTXDGKDGMMFI-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-nsp12/7/8/10/14 assessed as tolerance to proof reading activity of nsp14/10 exonuclease incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 523.66, ALogP 5.85, HBA 5, HBD 3, PSA 83.22, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: IESYPJUXSJGSDW-LYMUKJITSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 667.59, ALogP 6.82, HBA 6, HBD 3, PSA 130.76, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: KRFSGVOXBBDEAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 499.6, ALogP 4.22, HBA 9, HBD 2, PSA 118.45, QED 0.36
Compound (SMILES): Cc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: SKWHYGIDFLTLIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.61, ALogP 4.94, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(F)c2)c1O
InChIKey: IOAQBBNBHZJCQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 22020 nM (pChEMBL 4.659999847412109)
Descriptors: MW 479.88, ALogP 3.25, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nc(=O)c(S(=O)(=O)c2ccc(C)c(Cl)c2)c[nH]1
InChIKey: UODSZPFBKYQNFN-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 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.99, ALogP 3.61, HBA 7, HBD 2, PSA 118.22, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2cc(C)nc3ccccc23)ccc1OCc1ccccc1
InChIKey: QINZIMQVNDQPLU-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine iodide as substrate measured after 2 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.6, ALogP 5.76, HBA 5, HBD 2, PSA 72.48, QED 0.21
Compound (SMILES): CN(C)CCn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: QDSYRJLKNPYDNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.6, ALogP 4.43, HBA 9, HBD 2, PSA 105.4, QED 0.36
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CCNC3)cccc1C(F)(F)F
InChIKey: KEFVFHLFOIEJOJ-MRXNPFEDSA-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 486.54, ALogP 4.89, HBA 6, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cc(F)cc(F)c1
InChIKey: SORRDFSYYGQKMK-JTQLQIEISA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.31, ALogP 1, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): c1ccc(-c2c[nH]c3cc4cnccc4cc23)nc1
InChIKey: ZNTYLPHOLHAHBC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 extracted from bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 386.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)C1=C(O3)C(=O)c3ccccc3C1=O)CCCC2
InChIKey: AQAHPFZFISIBLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine iodide as substrate measured within 2 mins
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 426.45, ALogP 4.54, HBA 5, HBD 1, PSA 82.28, QED 0.62
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: PNSXVIWBVNQPSN-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccccc3)cs2)cc(OC)c1
InChIKey: QQKDBFOXMOUEFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 621.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCN(C)C.Cl
InChIKey: AULVMWFFTMIFBE-NTISSMGPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.09, ALogP 2.02, HBA 8, HBD 2, PSA 125.12, QED 0.41
Compound (SMILES): COc1cc2sc3c(c2cc1OC)C(=O)N(CCC(=O)O)C3=O
InChIKey: RQCKKHOPDALLHJ-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.34, ALogP 1.99, HBA 6, HBD 1, PSA 93.14, QED 0.84
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2cccc3cccnc23)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: XSXQVWCHQWCENJ-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 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.51, ALogP 3.9, HBA 7, HBD 2, PSA 121.88, QED 0.29
Compound (SMILES): C[C@H](Nc1ncnc2[nH]ccc12)c1ccccc1
InChIKey: ZFXKMXFCHUVWTF-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.29, ALogP 3.13, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(F)cc1
InChIKey: KJFWOWKEKAIUOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.26, ALogP 5.82, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)ccc1-c1c(O)cccc1F
InChIKey: XPXIZIRTLGHLFQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 664.74, ALogP 4.98, HBA 9, HBD 3, PSA 142.44, QED 0.17
Compound (SMILES): CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: QKGAAGZCWIKTJD-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 638.81, ALogP 5.27, HBA 8, HBD 2, PSA 122.21, QED 0.19
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCOc2cc(C)ccc21
InChIKey: NBRHRIIFCVSQIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.43, ALogP 2.02, HBA 7, HBD 2, PSA 102.42, QED 0.71
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)COC4=O)ncc12
InChIKey: RABVIKVUFFCPPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.39, ALogP 3.28, HBA 7, HBD 2, PSA 93.57, QED 0.69
Compound (SMILES): CCCCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: DSGFUFLAYQBSKI-KFDBPCRWSA-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 inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 464.6, ALogP 6.88, HBA 4, HBD 1, PSA 64.99, QED 0.24
Compound (SMILES): CN(C)C(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: NLMFZHCWFKSQLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 0.85, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4cccnc4)ccc23)cc1)N1CCNCC1
InChIKey: GGXUKOFDCXLFKF-BJMVGYQFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCOCCN2CCC(O)C2)c1
InChIKey: NXKSKHKWKCOEGY-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to His-tagged mouse recombinant PD-L1 extracellular domain extracted from HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 686.25, ALogP 5.89, HBA 9, HBD 3, PSA 116.44, QED 0.11
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CC[C@@H](F)[C@@H](N)C4)c23)c1
InChIKey: APBUGPNRZOCDES-CABCVRRESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as reduction in SLP76 phosphorylation
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 336.37, ALogP 2.37, HBA 5, HBD 2, PSA 94.62, QED 0.75
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(=O)O
InChIKey: HFWBWYBUJIGCHA-PUECVXPYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.4, ALogP 2.78, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): COc1ccc(OCCCC(C)C)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: BOLVHOAQEALGFM-LFDARIDASA-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 inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 492.66, ALogP 7.52, HBA 4, HBD 1, PSA 64.99, QED 0.21
Compound (SMILES): Cc1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: CVESGJWLWOGQCM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.49, ALogP 4.64, HBA 3, HBD 2, PSA 60.6, QED 0.55
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)cn3)c2C2CC2)n[nH]1
InChIKey: POKVQQVLRJLUAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.56, ALogP 3.98, HBA 9, HBD 2, PSA 121.69, QED 0.38
Compound (SMILES): CCOC(=O)C(CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: OGDWXWBIBPAPBH-RMIAVFTNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 4.26, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Binding affinity to CDK9/cyclin T1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8868 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)NCc2ccccc2C(F)(F)F)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIKey: SFZBAJRSBHCESG-SYXXROPGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 636.64, ALogP 6.63, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccccc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SLVCPJOCCPPIAK-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 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.47, ALogP 3.35, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccc(-c4ccccc4)cc23)cc1)N1CCNCC1
InChIKey: CXLRGMZPGXIYDV-XYOKQWHBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 408.51, ALogP 4.45, HBA 3, HBD 2, PSA 61.02, QED 0.52