lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4Cl)cc3)CC2)nn1
InChIKey: IUXINLDHRIMQRT-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 651.16, ALogP 5.48, HBA 8, HBD 3, PSA 133.21, QED 0.17
Compound (SMILES): COc1cc(Cl)cc(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIKey: DYNLUPLOIMIKGK-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 = 229.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.82, ALogP 4.72, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn4c(n3)COCC4)c2C2CC2)n[nH]1
InChIKey: WGZNKAITZTYSPZ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.6, ALogP 3.97, HBA 10, HBD 2, PSA 130.92, QED 0.35
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(c3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)CC2)C(C)(C)C)cc1
InChIKey: JJBQRWFCCHVDLC-LBSCOLLHSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of SMARCA4 (unknown origin) measured after 1 hr by HTRF assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 773.96, ALogP 5.93, HBA 10, HBD 5, PSA 183.66, QED 0.11
Compound (SMILES): COc1ccc(-c2cccnc2)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: VXDYILFYQBCIAX-BBBCUWFFSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.58, ALogP 6.64, HBA 4, HBD 2, PSA 80.32, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3C(C)C)nc2=O)cc1Cl
InChIKey: CUJXIAIAFQHZTR-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 492.02, ALogP 4.42, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCn3nc[nH]c3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: MVPGULNWSQCKAW-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 744.67, ALogP 3.55, HBA 9, HBD 5, PSA 180.43, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: DRVBTTFRXJINKZ-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.97, ALogP 4.7, HBA 6, HBD 2, PSA 108.99, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1Cl
InChIKey: LCFVDZUNXUNVHL-UFWORHAWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells using ULight-4E-BP1 as substrate measured after 30 mins by LANCE ultra assay
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.26, ALogP 5.47, HBA 6, HBD 1, PSA 80.42, QED 0.35
Compound (SMILES): CCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: HVCAVKYPOIHMOS-VDCZPCNBSA-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 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.55, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccc(-c4cccnc4)cc23)cc1)N1CCNCC1
InChIKey: DGABUHJHFMZLSC-WEVVVXLNSA-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIKey: KJCLFQVVBIJGGK-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 = 404.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1
InChIKey: NDLKWAGMWYNXCH-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.49, ALogP 3.66, HBA 6, HBD 2, PSA 108.99, QED 0.41
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCCCC4)n3)cc2)c1
InChIKey: LSTWRMHHXYJVQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.65, ALogP 5.71, HBA 7, HBD 3, PSA 104.72, QED 0.26
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-SFHVURJKSA-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 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3ccnnc3)c2C2CC2)n[nH]1
InChIKey: PEZMXEJSKHGVDE-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 512.55, ALogP 4.04, HBA 9, HBD 2, PSA 129.65, QED 0.38
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(C(C)O)c(F)c3F)cc12
InChIKey: AOUOZJQXYIMYTR-IBLMPBIGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 730.64, ALogP 3.45, HBA 8, HBD 5, PSA 175.92, QED 0.07
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1
InChIKey: FJLZJNQOPTWLOT-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.56, ALogP 3.35, HBA 10, HBD 2, PSA 127.68, QED 0.38
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WTVJYXZPVCEVIT-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 nM (pChEMBL 9)
Descriptors: MW 545.56, ALogP 5.02, HBA 6, HBD 2, PSA 108.99, QED 0.25
Compound (SMILES): OCCc1ccc(N=C=S)cc1
InChIKey: AEALBEZJYDCIQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate at 10 uM preincubated for 10 mins followed by substrate addition and measured after 30 secs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 179.24, ALogP 1.96, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): O=S(=O)(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1
InChIKey: XQRTVPNJBHFDFY-FYWRMAATSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to His-tagged HSP90alpha (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 387.46, ALogP 4.38, HBA 5, HBD 0, PSA 64.85, QED 0.51
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(CO)c(F)c3F)cc12
InChIKey: USZSPNRJPLHYAU-PDIWNELESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 702.63, ALogP 3.36, HBA 7, HBD 5, PSA 158.85, QED 0.1
Compound (SMILES): COc1cccc(OC)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1C
InChIKey: LWXQLXNECUBYKJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 674.8, ALogP 5.45, HBA 9, HBD 2, PSA 131.44, QED 0.17
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(C(F)(F)F)c3)CC2)nn1
InChIKey: KJVKLFCFZIKDBE-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 702.71, ALogP 5.99, HBA 8, HBD 3, PSA 133.21, QED 0.12
Compound (SMILES): CCc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(F)cc1
InChIKey: PUGMOMUTWRLLRT-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 = 226.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.29, ALogP 6.07, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CCc2ccccc2C1
InChIKey: MQIXIDLASXJWFH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of mouse HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 245.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.41, ALogP 4.44, HBA 4, HBD 1, PSA 53.43, QED 0.64
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCCOc2ccccc21
InChIKey: NLODGOXWKXNADX-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503.56, ALogP 3.68, HBA 8, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCCOc2ccccc21
InChIKey: MVAWNCACPLQVSE-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.43, ALogP 2.1, HBA 7, HBD 2, PSA 102.42, QED 0.71
Compound (SMILES): Cc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: PUOYACJLSVTFPZ-AKXYIILFSA-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 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 610.11, ALogP 1.4, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: WPELNYSUQDMIHU-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 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.43, ALogP 4.11, HBA 3, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: WJZMWONIKBYRQI-SFHVURJKSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 594.12, ALogP 2.61, HBA 9, HBD 2, PSA 139.7, QED 0.31
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(S(=O)(=O)N5CCOCC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BDIWSAYZRMOONV-RBVBKHBDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 694.82, ALogP 3.71, HBA 11, HBD 4, PSA 171.56, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2=O)cc1Cl
InChIKey: OYQVMYHRYVOKMX-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.94, ALogP 3.2, HBA 8, HBD 2, PSA 152.13, QED 0.22
Compound (SMILES): CC(C)(O)c1cc(-c2cnn(C3CCOCC3)c2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: GPRKGSFLIDLQFQ-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.6, ALogP 5.22, HBA 9, HBD 2, PSA 111.39, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cccc(C(=O)NC6CC6)n5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: LTJKOKCSNVYCDA-GGEMBVPQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): CC(C)(O)c1cc(Cl)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: LKFWACLZPRPOFT-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 397.86, ALogP 4.66, HBA 6, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: PVARDOIWAKMCKN-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 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.35, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: MEKYNRMFRCRPNI-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 364.35, ALogP 4.96, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: VIJZGPDFJMAFIU-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCCOc2cc(C)ccc21
InChIKey: FUAILLBSNWDEAJ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.46, ALogP 2.41, HBA 7, HBD 2, PSA 102.42, QED 0.7
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(C(=O)O)c1ccccc1
InChIKey: SNARIFXFOQNQMF-QSHVLJBJSA-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 379.5, ALogP 4.17, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CCc1c(N2CC[C@H](C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C.Cl
InChIKey: RCKVJRQDGIZVRE-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 636.2, ALogP 3.32, HBA 9, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC(c5nc6c(C(N)=O)cccc6[nH]5)C4)cc3Cl)nc2n1C1CCCC1
InChIKey: RSOKLMIVWUBWOC-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 = 103.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 626.12, ALogP 4.86, HBA 8, HBD 3, PSA 155.13, QED 0.23
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: IRPTYJYSFXOHSL-HKUYNNGSSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 610.11, ALogP 1.58, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)C1CN(C(=O)Cc2ccc(C)cc2F)CCC1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-CICLSPSMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-OGKKNOSXSA-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 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): C[C@H](Nc1ncnc2[nH]ccc12)c1ccc(F)cc1
InChIKey: WETDJGHZVYHNML-VIFPVBQESA-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 256.28, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Oc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BYZIQKYDIJIJPX-OJBMAJLDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 546.63, ALogP 4.73, HBA 8, HBD 3, PSA 122.15, QED 0.28
Compound (SMILES): CN1CC[C@H](Oc2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: WODJOAJFZPWWON-KRWDZBQOSA-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 361.41, ALogP 2.36, HBA 8, HBD 1, PSA 91.89, QED 0.75
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CN(C)CC3)cccc1C(F)(F)F
InChIKey: XAVKPTFDJLKRGR-QGZVFWFLSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.57, ALogP 5.24, HBA 6, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)O)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: NFHKWXXPRTUNFH-IVBVTWBMSA-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 610.6, ALogP 6.95, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-BOSLPAGOSA-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 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): O=C(CCCCCOc1cc2ncnc(Nc3cccc(Cl)c3)c2c2c1OCCO2)NO
InChIKey: YQQXRICUYUENNK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 119.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.9, ALogP 4.24, HBA 8, HBD 3, PSA 114.83, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](F)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: KQCAPSHGTAGMTN-WKDBURHASA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.68, ALogP 4.14, HBA 6, HBD 2, PSA 85.74, QED 0.48
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccccn2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: MUMZFRCAVRMOKX-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 470.45, ALogP 2.75, HBA 7, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(Cl)c3)CC2)nn1
InChIKey: WVTHDFBQQRFIDD-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 669.15, ALogP 5.62, HBA 8, HBD 3, PSA 133.21, QED 0.16
Compound (SMILES): COc1cc2sc(C(=O)NCC(F)(F)C(=O)NO)c(F)c2cc1OC
InChIKey: UMKOZLRLESYCEP-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 378.33, ALogP 1.93, HBA 6, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)nc2n1C1CCCC1
InChIKey: PLEHWBPNKMRIKT-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 = 323.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 508.59, ALogP 4.63, HBA 7, HBD 3, PSA 134.82, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2NC2CCCCC2)c1O
InChIKey: IWYVBUSXEHAQII-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Competitive binding affinity to full length CCR5 (unknown origin) expressed in HEK293F cells assessed as dissociation constant incubated for 3 hrs by dISA assay
Measurement: Kd = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 467.94, ALogP 3.11, HBA 10, HBD 3, PSA 146.37, QED 0.46
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(O)cc1
InChIKey: GXUZSCZIAILXSI-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 0.42, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)nn2)nc2[nH]ccc12)C1CC1
InChIKey: VPGNTCLDMYGXFK-QMMMGPOBSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 298.35, ALogP 2.04, HBA 7, HBD 3, PSA 96.34, QED 0.67
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(C(=O)O)c1ccccc1
InChIKey: FRBIDALTVOACRU-HIDJXTCDSA-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 365.47, ALogP 3.78, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NCC4CCNCC4)n3)cc2)c1
InChIKey: SKWOKEMWBDWJGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 544.66, ALogP 4.38, HBA 8, HBD 4, PSA 116.75, QED 0.24
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)C1CC1
InChIKey: XQRISGIOBNQKET-SSDOTTSWSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 202.26, ALogP 2.17, HBA 3, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): Cc1cccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)c1
InChIKey: YNIDUIUPYJITOM-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 = 15570 nM (pChEMBL 4.809999942779541)
Descriptors: MW 475.92, ALogP 3.42, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC1CCN(C)CC1.Cl
InChIKey: KGIONGLLOHXALJ-FERBBOLQSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 583.13, ALogP 2.55, HBA 8, HBD 2, PSA 125.12, QED 0.44
Compound (SMILES): c1cncc(-c2c[nH]c3cc4cnccc4cc23)c1
InChIKey: QAJSUHOWOCGINB-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 = 237.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COc1cccc(Nc2ccnc(C#Cc3ccc(Nc4ncc(-c5ccccn5)c(N[C@H]5CC[C@H](O)CC5)n4)cc3)c2)c1
InChIKey: NOJAPPIECONRJW-BEESLVRJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583.7, ALogP 6.54, HBA 9, HBD 4, PSA 117.11, QED 0.15
Compound (SMILES): Cc1cc(Nc2nc(Oc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: MJMRBZKPNDBOOG-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 483.53, ALogP 3.86, HBA 9, HBD 2, PSA 127.68, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)NC2CC2)CCC3)n1
InChIKey: GGLOWUOZGSDDIS-ZRDIBKRKSA-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 = 5209 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.5, ALogP 3.2, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(NC(=O)C=C(C)C)cn2)n1
InChIKey: AHHFCWONYXUYRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 381.59 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.72, ALogP 3.84, HBA 10, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): Nc1cc(-c2ccc3c(-c4ccc(N5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: DUHWGIAPDOXFNA-UHFFFAOYSA-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 371.44, ALogP 3.71, HBA 5, HBD 2, PSA 80.06, QED 0.57
Compound (SMILES): CSc1ccccc1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1C
InChIKey: CAVBJDDRRHNZLF-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 660.84, ALogP 6.16, HBA 8, HBD 2, PSA 112.98, QED 0.13
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)ccn1
InChIKey: LVGNJPSLEGVAAL-FPYGCLRLSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 424.51, ALogP 3.42, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)n1
InChIKey: PEKYOFOPTNYSOP-QHHAFSJGSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.49, ALogP 3.74, HBA 6, HBD 2, PSA 92.95, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3cc(F)c(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: NIXKNECNTMLARG-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.56, ALogP 3.98, HBA 9, HBD 2, PSA 121.69, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SC(C(=O)Nc3ccc(C(F)(F)F)cc3)C(C)C)nc2=O)cc1Cl
InChIKey: LTTOLKPGEZQOTL-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.02, ALogP 5.34, HBA 6, HBD 2, PSA 108.99, QED 0.3
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: HSTHTMGXAFIFIQ-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 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.43, ALogP 4.11, HBA 3, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc3ccccc3c2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NVJGMIGOMJDLDE-YDZHTSKRSA-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 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.48, ALogP 2.14, HBA 7, HBD 2, PSA 132.33, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)[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: BTTOMYIUYUCGOO-XWUDIRPHSA-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 = 43470 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1599.82
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: HNYICNIBLQSRMX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.25, ALogP 5.24, HBA 4, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(OC(F)F)cc2)nc1-c1cccc(F)c1
InChIKey: NNKQHNLOZHRYPR-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 = 188.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.38, ALogP 5.11, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)c1nc(-c2ccccc2)cs1
InChIKey: DWFAOLGYMURCEC-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 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1cc2c(cc1Nc1ncc3cccc(C(C)(C)O)c3n1)CN(C)CC2
InChIKey: SKPRHPFXSKETGG-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.48, ALogP 3.6, HBA 6, HBD 2, PSA 70.51, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: FVQOPNPBJBMFPC-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): CN(C)C[C@@H]1CCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1=O.O=CO
InChIKey: SKOQOMOPLGTWQN-LHSJJPNMSA-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 619.19, ALogP 1.31, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)cc1
InChIKey: YLHWULLFRYFYBF-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 = 17520 nM (pChEMBL 4.760000228881836)
Descriptors: MW 475.92, ALogP 3.42, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1cccc(F)c1
InChIKey: QRZQXRQEZJDBII-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 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.26, ALogP 5.82, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccncc4)n[nH]c3c2)ccn1
InChIKey: SSNHWXWGPOZGJP-DAFODLJHSA-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 313.36, ALogP 3.77, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Br)cc2)s1
InChIKey: JEJMXQAQMBQTDK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 467.43, ALogP 4.28, HBA 5, HBD 3, PSA 83.12, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: WNBOZGULSUULEE-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 = 470.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 310.38, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(CC(=O)O)nn2)nc2[nH]ccc12)C1CC1
InChIKey: HADGBSYOKTXCJS-QMMMGPOBSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.36, ALogP 1.59, HBA 8, HBD 4, PSA 133.64, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AZJFFPROECWRTJ-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 = 386.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3cccc(F)c3)nc2=O)cc1Cl
InChIKey: FKAVTKIYXHXWFV-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 467.93, ALogP 3.43, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(F)c2)CC1
InChIKey: SKTUOTPCTKQNPX-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 378.42, ALogP 2.17, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): CCN(/C=C/c1nc(Nc2ccccc2)nc2[nH]cnc12)CC
InChIKey: SHKLUCMYFCYADL-ZHACJKMWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 308.39, ALogP 3.41, HBA 5, HBD 2, PSA 69.73, QED 0.73