lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2cc(C)nc3ccccc23)ccc1OCc1ccc(Br)cc1
InChIKey: CTTUPJOFMMRTAS-GXDHUFHOSA-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 546.47, ALogP 6.13, HBA 5, HBD 2, PSA 72.48, QED 0.18
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)CN(C)C1.O=C(O)CCC(=O)O
InChIKey: RJIGSAZVTPISFQ-DEXIKXDTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 401.59, ALogP 4.96, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin A2 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.54, ALogP 2.92, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: YLWPDEAEUFSIRA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.41, ALogP 3.08, HBA 7, HBD 3, PSA 96.34, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(=O)c(S(=O)(=O)c3ccc(C)c(Cl)c3)c[nH]2)cc1
InChIKey: AGNBHPIJKATQEK-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.97, ALogP 3.3, HBA 7, HBD 2, PSA 118.22, QED 0.39
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2cc(C)ccc21
InChIKey: ILMBIUFRDHNTSS-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
Compound (SMILES): COn1cc(CCNC(=S)NCCCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc21
InChIKey: DSKYIEJPLODCAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 515.73, ALogP 5.42, HBA 5, HBD 3, PSA 63.14, QED 0.18
Compound (SMILES): CC(=O)O[C@@H]1CC(=O)c2coc3c2[C@@]1(C)c1ccc2c(c1C3=O)CCC2=O
InChIKey: BBRLFLCZHFWWOY-IERDGZPVSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 364.35, ALogP 2.78, HBA 6, HBD 0, PSA 90.65, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: JHUFYAJNJUUQQD-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 = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.29, ALogP 5.33, HBA 4, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: IMLGGINVWDNLNP-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 608.14, ALogP 2.69, HBA 9, HBD 2, PSA 139.7, QED 0.3
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: FYKPXUCCBWXDSM-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 = 210.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.36, ALogP 4.66, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCN1CCNC1=O
InChIKey: GUHCNNGBFUCCTG-INIZCTEOSA-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 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 598.1, ALogP 1.48, HBA 8, HBD 3, PSA 154.22, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3cc(F)ccc3C)nc2=O)cc1Cl
InChIKey: OJIPTPPEQVPLSA-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 481.96, ALogP 3.74, HBA 6, HBD 2, PSA 108.99, QED 0.41
Compound (SMILES): N#CCN1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: HZHVVOPLZOTAAW-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.37, ALogP 2.66, HBA 4, HBD 2, PSA 84.39, QED 0.73
Compound (SMILES): COc1cc(CNC2Cc3ccccc3C2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: YNBTZVUBBRGZMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): C=CC(=O)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: KUKDSRJBXUXPPG-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 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 2, PSA 77.67, QED 0.73
Compound (SMILES): CC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: SJLUDZSXHFQCFJ-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 259.35, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DIEJNIVLPFLIOQ-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 514.46, ALogP 3.26, HBA 8, HBD 2, PSA 152.13, QED 0.21
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: XBVWBPRCLODXGZ-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 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(CC(=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: NBQYQMATOAYDLU-BTNSJAQPSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 681.61, ALogP 6.75, HBA 6, HBD 3, PSA 130.76, QED 0.17
Compound (SMILES): COCOc1cc(C2=NCCC2)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2
InChIKey: RZPFKHJLWWPALS-KZNAEPCWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 403.52, ALogP 4.3, HBA 6, HBD 0, PSA 58.51, QED 0.64
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: CAQUTKDONIAPST-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 = 283.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.5, ALogP 6.08, HBA 4, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(=O)c(S(=O)(=O)c2ccc(C)c(Cl)c2)c[nH]1
InChIKey: GPRPWGGJNMVIFW-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.97, ALogP 3.3, HBA 7, HBD 2, PSA 118.22, QED 0.39
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: JDGIOSIIVGKFJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 862.02, ALogP 7.6, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2ccccc21
InChIKey: LYCIBKLYXCFLLP-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 475.5, ALogP 2.9, HBA 8, HBD 2, PSA 111.65, QED 0.52
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)NO)CCC3)n1
InChIKey: FTYNTBVCUQZESC-CSKARUKUSA-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 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 401.43, ALogP 2.43, HBA 8, HBD 2, PSA 110.23, QED 0.31
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-KGPVTJMWSA-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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCc4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: JTAROLOKWVDCEN-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 642.16, ALogP 5.37, HBA 8, HBD 4, PSA 163.92, QED 0.14
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccccc1Br
InChIKey: HPIIOCCLMJQJAX-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 319.22, ALogP 1.48, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: JFEUHSVIMTXGMY-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 = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.24, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CC[C@@H](CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-QMMMGPOBSA-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 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CCCC3)cccc1C(F)(F)F
InChIKey: FGJQQLPECZAFMF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.55, ALogP 6.13, HBA 5, HBD 1, PSA 56.15, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: QEGGCEVPXYRVQH-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 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.48, ALogP 3.76, HBA 5, HBD 2, PSA 103.97, QED 0.48
Compound (SMILES): COc1cc(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)cc(OCc2ccc(Cl)cc2F)c1
InChIKey: LQMWCROTJUNXMF-XNISEIGQSA-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 = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 551.05, ALogP 8.07, HBA 4, HBD 1, PSA 64.99, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nc1
InChIKey: KDYAGJRFTFZFJO-KRWDZBQOSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.5, ALogP 3.6, HBA 7, HBD 3, PSA 112.66, QED 0.45
Compound (SMILES): CCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: DIUAEPSKDJOMHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 341.38, ALogP 2.79, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C#N)c1
InChIKey: CGCHJJMCSJZEGH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Partial agonist activity at beta-2 adrenergic receptor in HEK293 cells expressing EPAC biosensor assessed as isoprenaline-induced cAMP production incubated for 15 mins by FRET-based EPAC cAMP assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 267.76, ALogP 2.22, HBA 4, HBD 3, PSA 82.07, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C6OCCO6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: NUKXTUWDAYJQEV-GGEMBVPQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFFCONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 645.81, ALogP 5.19, HBA 10, HBD 3, PSA 107.9, QED 0.22
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCF)cc2)ncc1Br
InChIKey: ZOPWHRVZHTXPOW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.31, ALogP 4.43, HBA 6, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): CNC(=O)c1cc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc2c1
InChIKey: ULCYMYBQXDDMMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of 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 420.47, ALogP 3.37, HBA 7, HBD 3, PSA 113.44, QED 0.55
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)s2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIKey: UXYGAKDNYIEHEB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human GCGR
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 715.34, ALogP 8.92, HBA 5, HBD 3, PSA 112.57, QED 0.12
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: UYAZEIAQRTVQME-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 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CCC1)CC2)c1cccc(C(F)F)c1F
InChIKey: DWTHQDLDDBLVLM-DUSLRRAJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using more potent isomer by FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.6, ALogP 5.56, HBA 6, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-JUOYHRLASA-N
Target: 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 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: FAGZHOXQCUXUKE-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 = 126.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.24, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc2c(c1)CCC2
InChIKey: YQCOJQDNEROQBC-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with 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 280.39, ALogP 1.21, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JJGUELHYJFCDMI-FGAOGKJBSA-N
Target: 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 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
Compound (SMILES): CC(C)NC(=O)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: QEFQUKBCGQOKNC-HNKWHGCMSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.66, ALogP 4.93, HBA 8, HBD 4, PSA 124.95, QED 0.24
Compound (SMILES): COc1cc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc(OC)c1OC
InChIKey: GBTFYPAFZUTZLY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 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 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.52, ALogP 4, HBA 6, HBD 2, PSA 105.36, QED 0.45
Compound (SMILES): CC[C@H](CNC(=O)c1[se]c2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: ANRVUXOPCJKCCE-MRVPVSSYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.28
Compound (SMILES): COc1cc(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)cc(OCCC(C)(C)C)c1
InChIKey: VIPPBKPGIQNWGC-QRCVRZPMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 492.66, ALogP 7.52, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C1c2c(-c3ccc(F)c(F)c3)c3ncccc3n2C[C@@H](CO)N1C1CC1
InChIKey: ZVELTLWSFWVYFU-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.37, ALogP 2.96, HBA 4, HBD 1, PSA 58.36, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(Cl)c2)CC1
InChIKey: UJIPJGULLVITBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 394.87, ALogP 2.68, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(Cl)c4)n[nH]c3c2)ccn1
InChIKey: MSESQPTVKVHBBX-QHHAFSJGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.95, ALogP 4.86, HBA 5, HBD 2, PSA 80.06, QED 0.46
Compound (SMILES): CC(C)n1cc(Nc2nc(N(C)[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: MYIPAIDOIRITFQ-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of 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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.44, ALogP 3.11, HBA 7, HBD 2, PSA 87.55, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: GFEDFYGHXJSNGS-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 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 380.8, ALogP 5.32, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(OC4CCNCC4)n3)cc2)c1
InChIKey: NDKGPVMCAHETOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.62, ALogP 4.1, HBA 8, HBD 3, PSA 113.95, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1O
InChIKey: WYJZHPVVORXBKD-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 = 19220 nM (pChEMBL 4.71999979019165)
Descriptors: MW 479.88, ALogP 3.25, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCC2)c1ccc(Cl)nc1
InChIKey: ZXCJTBXLUKVGPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate measured after 20 mins by Ellman's method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 451.01, ALogP 5.95, HBA 4, HBD 2, PSA 66.91, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: ACGAZQGBTOUULM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)NCc2ccccc2OCCCOc2ccccc21
InChIKey: WXSWXCPBVNIKQH-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 > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.54, ALogP 2.87, HBA 7, HBD 3, PSA 114.45, QED 0.49
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCn3cn[nH]c3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: LMGVBBCJGKGRKK-VXKWHMMOSA-N
Target: 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 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 744.67, ALogP 3.55, HBA 9, HBD 5, PSA 180.43, QED 0.08
Compound (SMILES): C[C@@H]1C[C@@H](N2CCC2)CN1c1ccc(-n2cnc(Nc3cnc(C#N)cn3)c2)cc1
InChIKey: YESDHPCMNPYCFZ-OXQOHEQNSA-N
Target: Serine/threonine-protein kinase 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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 400.49, ALogP 2.95, HBA 8, HBD 1, PSA 85.9, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: KQNRTXBYQOINBY-LNOJOOMQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), 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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 624.63, ALogP 7.26, HBA 4, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COc1cc2sc(C(=O)NC[C@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: 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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCOCC4)n3)cc2)c1
InChIKey: HLUDOFREVFRWEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 531.62, ALogP 4.56, HBA 8, HBD 3, PSA 113.95, QED 0.3
Compound (SMILES): COc1ccc(OCCC(C)(C)C)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: XBUMKIQOMINIMG-COCGKQBLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 492.66, ALogP 7.52, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)COCC3)cccc1C(F)(F)F
InChIKey: IWSVGRXYGNXMSF-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.52, ALogP 5.32, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(Cc3ccccc3)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WCHYFLFKDYDPGB-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 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 559.59, ALogP 4.94, HBA 6, HBD 2, PSA 108.99, QED 0.23
Compound (SMILES): C[C@H](Oc1ccnc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)[C@@H]1CCCN1C
InChIKey: MIUFORKWYHBPRW-HMFCALDFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.58, ALogP 3.55, HBA 10, HBD 1, PSA 126.98, QED 0.6
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3ccccc3OCCCN)cn2)cn1
InChIKey: DLZFLRYHLHSADI-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 335.37, ALogP 2.01, HBA 8, HBD 2, PSA 114.67, QED 0.63
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: NMFBRCDVAFUTHY-TZYHBYERSA-N
Target: 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 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 730.69, ALogP 4.1, HBA 7, HBD 5, PSA 158.85, QED 0.1
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1cccc(Cl)c1
InChIKey: TXINUCVZQJOVNN-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 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 397.71, ALogP 6.33, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(I)cc2)cs1
InChIKey: CZNJKKJUFOMBCW-UHFFFAOYSA-N
Target: Cytochrome P450 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.14, ALogP 5.97, HBA 3, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(CO)c(F)c3F)cc12
InChIKey: USZSPNRJPLHYAU-RTFZILSDSA-N
Target: 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 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 702.63, ALogP 3.36, HBA 7, HBD 5, PSA 158.85, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SC(C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: HFZUFNHHGFAIMW-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 531.97, ALogP 4.7, HBA 6, HBD 2, PSA 108.99, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1cnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)s1
InChIKey: CSLQGRSJJYLOOL-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 551.68, ALogP 4.75, HBA 9, HBD 4, PSA 124.95, QED 0.24
Compound (SMILES): Cc1ccc(CNCCCCCCNc2ccnc3cc(Cl)ccc23)c(O)c1
InChIKey: RCONWVHLKOGUMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.95, ALogP 5.66, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UISBOVCZXJJHQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 898, ALogP 7.88, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: BITFQQVNROFAQY-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 421.5, ALogP 4.79, HBA 7, HBD 2, PSA 93.57, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)c(Cl)c3)nc2n1C1CCCC1
InChIKey: BNUMABGFLROZLC-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 = 406.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 543.03, ALogP 5.29, HBA 7, HBD 3, PSA 134.82, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2nc3c(/N=N/c4ccc(O)cc4)c(N)nn3c(N)c2C#N)cc1
InChIKey: JNSDQPNIRFNWLJ-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by colorimetric assay
Measurement: IC50 = 169.13 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.45, ALogP 3.62, HBA 10, HBD 3, PSA 154.21, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(O)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: NUJXSHNOBWGXLA-FALYTJTESA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 697.61, ALogP 6.24, HBA 7, HBD 4, PSA 150.99, QED 0.15
Compound (SMILES): COc1ccc(F)c(/C=C/CCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: RJNKPPGZCCWXSC-GORDUTHDSA-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 384.45, ALogP 5.28, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FEPZYYAKCZZNAH-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to ACE (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.56, ALogP -1.36, HBA 7, HBD 6, PSA 193.87, QED 0.18
Compound (SMILES): COc1ccc(-c2ccncc2)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: UZXPPSUUHQWUAP-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 567.58, ALogP 6.64, HBA 4, HBD 2, PSA 80.32, QED 0.26
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIKey: ZESTWOFHURFEHJ-LBPRGKRZSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.97, ALogP 2, HBA 6, HBD 3, PSA 132.88, QED 0.52
Compound (SMILES): CN(C)[C@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.Cl
InChIKey: RDMWFVKYNQNQRU-KRQWNTHJSA-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 nM (pChEMBL 9)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): O=C1O[C@H]2CN(c3nc(OCC45CCCN4CCC5)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)CC[C@@H]12
InChIKey: UFLUJEQWOUFLDK-GJZUVCINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human recombinant GDP-bound KRAS G12S mutant (1 to 169 residues) assessed as inhibition constant
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 560.1, ALogP 4.6, HBA 8, HBD 0, PSA 71.03, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c[nH]c5ccccc45)nn3)CC2)cc1
InChIKey: BNNRHQQDXTYQLC-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 520.7, ALogP 4.32, HBA 6, HBD 2, PSA 95.91, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: JWICRMLOBXOWAV-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 = 279.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(NCCF)c1ccc2c3c1CCN3CCNC2
InChIKey: HSHKZHXJUHNDBW-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 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 263.32, ALogP 0.85, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(OC(F)F)cc3)nc2=O)cc1Cl
InChIKey: DEABHUOAXQMRCN-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 515.95, ALogP 3.9, HBA 7, HBD 2, PSA 118.22, QED 0.34
Compound (SMILES): COc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ccc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CNVDLDLVGVNROK-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 538.61, ALogP 4.64, HBA 8, HBD 3, PSA 144.05, QED 0.27
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@@H]1C2C(C)C
InChIKey: DNAOAWGYQIYVRG-NYHJVPNDSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.49, ALogP 5.8, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): COCC(C)n1cc(Nc2cc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: HGTMYQIWOXSBPU-KIYNQFGBSA-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 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.45, ALogP 3.32, HBA 7, HBD 3, PSA 92.68, QED 0.57
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: MCAHLDLHOQEYMA-QZQOTICOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr after pre-illumination of compound at 360 +/- 20 nm to reach cis-isomer by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 4.52, HBA 4, HBD 2, PSA 56.98, QED 0.8
Compound (SMILES): CCC(CNC(=O)c1sc2c(F)c(OC)c(OC)cc2c1F)C(=O)O
InChIKey: QSLLFPJUMJPKNM-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.38, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.78