lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc(OC)c1OCC(=O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: DQHDLPLIRYSFAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 106.74 nM (pChEMBL 6.96999979019165)
Descriptors: MW 790.86, ALogP 5.17, HBA 13, HBD 2, PSA 172.93, QED 0.18
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1-c1cccc(Cl)c1
InChIKey: HBBPXYOVZBPUKF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 396.82, ALogP 6.04, HBA 3, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(N)c(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1Cl
InChIKey: VFHYIAKLTMOOHP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 776.32, ALogP 8.23, HBA 7, HBD 4, PSA 177.83, QED 0.11
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1nc(-c2ccccc2)cs1
InChIKey: RHFSQGBASPQVMH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 10.11 nM (pChEMBL 8)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2cc(C)nc3ccccc23)ccc1OCc1ccc(Br)cc1
InChIKey: CTTUPJOFMMRTAS-GXDHUFHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured after 2 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 546.47, ALogP 6.13, HBA 5, HBD 2, PSA 72.48, QED 0.18
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C(C)C)CC3)c2)c1
InChIKey: KOJZYVOLZSAISL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 519.62, ALogP 5.49, HBA 5, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCCCN5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: GFIGICPJNNKZNE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 743.86, ALogP 3.91, HBA 10, HBD 2, PSA 152.33, QED 0.22
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat brain CB1 receptor assessed as inhibition constant
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.59, ALogP 4.96, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc(Cl)cc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: HQSQHBWZCHDUEO-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 743.57, ALogP 5.67, HBA 9, HBD 2, PSA 129.86, QED 0.22
Compound (SMILES): COc1cccc2ccc(N3CC(c4nc5cc(C)ccc5n4-c4ccccc4)C3)nc12
InChIKey: FNEWNTVAIPDXRT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.52, ALogP 5.49, HBA 5, HBD 0, PSA 43.18, QED 0.39
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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 recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.41, ALogP 3.08, HBA 7, HBD 3, PSA 96.34, QED 0.64
Compound (SMILES): CCOc1ccc(-c2ccnc(Nc3cc(C(=O)Nc4ccc5c(-c6ccc(OCC)nc6)cn(C)c5c4)ccc3C)n2)cc1
InChIKey: OEHCPXVUUPTKKA-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 598.71, ALogP 7.8, HBA 8, HBD 2, PSA 103.19, QED 0.17
Compound (SMILES): Cc1cc(CNC(=O)c2cc(F)ccc2N2CCCC2)ccc1NC(=O)OCc1cccnc1
InChIKey: VBWUZDOJMFTAOD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 4.81, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): 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 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.6 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 testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.73, ALogP 5.42, HBA 5, HBD 3, PSA 63.14, QED 0.18
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccno3)nn3cccc23)C1=O
InChIKey: MEANUPZJHRFCEQ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.27, ALogP 1.03, HBA 8, HBD 1, PSA 105.63, QED 0.72
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5cc(-c6ccccc6)ccn5)c4)ccc23)cn1
InChIKey: JEQKOGJJKVAZDD-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 553.67, ALogP 8.01, HBA 6, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): CC(=O)O[C@@H]1CC(=O)c2coc3c2[C@@]1(C)c1ccc2c(c1C3=O)CCC2=O
InChIKey: BBRLFLCZHFWWOY-IERDGZPVSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 242.2 nM (pChEMBL 6.619999885559082)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
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 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 598.1, ALogP 1.48, HBA 8, HBD 3, PSA 154.22, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(NC(=O)c5cc(O)cc(NS(C)(=O)=O)c5)cc4)ccc3s2)cc1Cl
InChIKey: KMMVACJPTCUCDD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.37, ALogP 8.82, HBA 7, HBD 4, PSA 158.9, QED 0.12
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 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.96, ALogP 3.74, HBA 6, HBD 2, PSA 108.99, QED 0.41
Compound (SMILES): O=C(NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)C1CCCCC1
InChIKey: ODVAAFVNMKORDQ-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 466.67, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): N#CCN1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: HZHVVOPLZOTAAW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 389.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC6CC6C5)[nH]c4c3=O)c2)C[C@H](C)C1
InChIKey: LYJRCIZOWIRNGJ-RIKHOICLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 522.58, ALogP 4.63, HBA 6, HBD 1, PSA 71.74, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: KUKDSRJBXUXPPG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 2, PSA 77.67, QED 0.73
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: OMRXBAFESRMKHG-GYERCMHNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 542.58, ALogP 5.12, HBA 6, HBD 1, PSA 71.74, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(OC(C)C)nc4)cn(C)c3c2)cc1Nc1nccc(-c2ccc(OC3CC3)cc2)n1
InChIKey: LAPQQAHWOKDTDZ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 624.75, ALogP 8.33, HBA 8, HBD 2, PSA 103.19, QED 0.16
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3cc4cc(F)ccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JQXDHCDQFGOXQC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 488.52, ALogP 6.06, HBA 6, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: ZYYVIGBVHZLJGN-XMMPIXPASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.53, ALogP 3.72, HBA 5, HBD 2, PSA 94.74, QED 0.55
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 incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 259.35, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: VMHXSJFBYLCWOX-LBPRGKRZSA-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 297.38, ALogP 0.68, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc4oc(C5C(C(N)=O)c6ccccc6C(=O)N5c5ccccc5)cc4c3)cc2)ccc1O
InChIKey: WESRPPMHHCUSIK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 686.75, ALogP 6.4, HBA 7, HBD 4, PSA 172.04, QED 0.11
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GZVFUZIZBGODET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 912.03, ALogP 8.22, HBA 12, HBD 2, PSA 190.09, QED 0.05
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc2c(c1)CC[C@@H](c1cccc(-c3c(C)cccc3C)c1)O2
InChIKey: NTPUEHYNNNJLFT-LVXARBLLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.54, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: YTTSDEMKRYHIJX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 656.81, ALogP 4.81, HBA 8, HBD 3, PSA 140.81, QED 0.19
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 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.46, ALogP 3.26, HBA 8, HBD 2, PSA 152.13, QED 0.21
Compound (SMILES): COc1cc2sc(C(=O)N[C@H](C)CC(=O)O)c(F)c2cc1OC
InChIKey: VMBBMELQCKPBNM-SSDOTTSWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.36, ALogP 2.65, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): Cn1c(N2CCSC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: TZPRUFQGSHIVGE-QGOAFFKASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 354.84, ALogP 2.26, HBA 6, HBD 0, PSA 42.53, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(-c3ccnn3C)n2)C1=O
InChIKey: CFKUBTPRBIXQNA-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.29, ALogP 2.14, HBA 6, HBD 1, PSA 80.12, QED 0.86
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: XBVWBPRCLODXGZ-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JPIVGCXTBICJPR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.53, ALogP 5.92, HBA 6, HBD 1, PSA 72.95, QED 0.35
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), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 681.61, ALogP 6.75, HBA 6, HBD 3, PSA 130.76, QED 0.17
Compound (SMILES): O=C(N/N=C/c1ccc(F)nc1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: STMZDPOVUPBEII-MZJWZYIUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.48, ALogP 4.83, HBA 5, HBD 1, PSA 67.24, QED 0.21
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat brain CB1 receptor assessed as inhibition constant
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 403.52, ALogP 4.3, HBA 6, HBD 0, PSA 58.51, QED 0.64
Compound (SMILES): O=S(=O)(CCCCl)N1OCC[C@H]1c1ccccc1
InChIKey: DBIPQIWEYDEYCJ-LBPRGKRZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 289.78, ALogP 2.32, HBA 3, HBD 0, PSA 46.61, QED 0.78
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), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.5, ALogP 6.08, HBA 4, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): CO[C@H]1C[C@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC[C@H](F)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: AYGCKGKHKUSDMG-SZCFDOLESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 544.55, ALogP 4.1, HBA 7, HBD 1, PSA 80.97, QED 0.37
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 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 0.8 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) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
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 testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.5, ALogP 2.9, HBA 8, HBD 2, PSA 111.65, QED 0.52
Compound (SMILES): c1cc2nc(n1)Nc1cnn(c1)CCCNCCOc1ccc(cc1)N2
InChIKey: HQHHRTRNEQZBIK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of PK-tagged full length human DDR1b in U2OS cells pre-incubated with compound for 30 mins followed by bovine type-II collagen addition and measured after 20 hrs by chemiluminescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.41, ALogP 2.53, HBA 8, HBD 3, PSA 88.92, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)NO)CCC3)n1
InChIKey: FTYNTBVCUQZESC-CSKARUKUSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 642.16, ALogP 5.37, HBA 8, HBD 4, PSA 163.92, QED 0.14
Compound (SMILES): Cn1c(N2CCCc3ccccc32)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: AVPODHMPPBBHHA-LYBHJNIJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.87, ALogP 3.83, HBA 5, HBD 0, PSA 42.53, QED 0.66
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 GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.22, ALogP 1.48, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3ccc(O)cc3)nnc21
InChIKey: GUMOUIXYQQZRBE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 482.49, ALogP 5.15, HBA 6, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: DIFNWDYAQNIHPI-WBYUWFBNSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to human recombinant DR5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 4126.81
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(-n3ccnc3)n2)C1=O
InChIKey: DLLNYQWCAJSYPV-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.26, ALogP 1.93, HBA 6, HBD 1, PSA 80.12, QED 0.87
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: JFEUHSVIMTXGMY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 424.24, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCOc4ccc(CCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: NTSMXDAKAGBNIY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 762.89, ALogP 5.18, HBA 9, HBD 3, PSA 167.11, QED 0.12
Compound (SMILES): CC(O)(CNC(=O)/C=C/c1ccnc2ccccc12)c1ccsc1
InChIKey: WZCYQAJOCBOUCB-VOTSOKGWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length human Androgen receptor DNA binding domain dimerization
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.43, ALogP 3.33, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: FOTMOARAVFFWTO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 20.98 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.52, ALogP 4.79, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1ccccn1
InChIKey: UZVFSZLDEDEJPG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 4.5, HBA 5, HBD 2, PSA 83.56, QED 0.56
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: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
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 His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 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): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: NCXSFKAHDKUZQI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.48, ALogP 5.59, HBA 5, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)nc1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: BYYITDIUYQJOMR-MZJWZYIUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.94, ALogP 5.34, HBA 5, HBD 1, PSA 67.24, QED 0.19
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.48, ALogP 3.76, HBA 5, HBD 2, PSA 103.97, QED 0.48
Compound (SMILES): C=CCS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: RTQFVQJITLIHIE-LBPRGKRZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 165.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 253.32, ALogP 1.88, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O)N1CCN(C2=NCCCN2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SOUTVQDXDOEZGF-DEAZDMJZSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 54840 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1032.05
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: LZTBBGHBXVLWBN-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 710.12, ALogP 4.41, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)c2ccc(Oc3ccc(C4C(C(N)=O)c5ccccc5C(=O)N4c4ccc(C(C)(C)C)c(Cl)c4)cc3)cc2)ccc1O
InChIKey: WZQDNBJFJMZBTM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 731.25, ALogP 8.71, HBA 6, HBD 4, PSA 151.06, QED 0.09
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 cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.05, ALogP 8.07, HBA 4, HBD 1, PSA 64.99, QED 0.22
Compound (SMILES): Cc1nc(-c2cc(Cl)c(O)c(Cl)c2)sc1C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: JQYASTNYYUPKEJ-DTORHVGOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 401.32, ALogP 4.38, HBA 5, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1C(F)(F)F)OCc1cccnc1
InChIKey: SRULJHIMXRAHLF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.5, ALogP 5.52, HBA 5, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): CN1CCC(Oc2nc(Nc3cn(-c4ccccc4)cn3)cnc2C#N)CC1
InChIKey: WINOMYWRJKDRFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.44, ALogP 2.75, HBA 8, HBD 1, PSA 91.89, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FBZFHMRIBVVTHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 913.96, ALogP 5.79, HBA 13, HBD 3, PSA 225.18, QED 0.06
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C#N)C5)c4)c(=O)c3[nH]2)C1
InChIKey: KRIXWLMBFZVVDW-RXEHIIAQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 549.6, ALogP 4.92, HBA 7, HBD 1, PSA 95.53, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2Cl)cc1)Nc1ccc2ncccc2c1
InChIKey: LVKONOGMKIYXNG-CCVNUDIWSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 LB domain (unknown origin) assessed as dissociation constant up to 100 uM by fluorescence titration assay
Measurement: Kd = 37550 nM (pChEMBL 4.420000076293945)
Descriptors: MW 478.34, ALogP 5.95, HBA 4, HBD 3, PSA 95.48, QED 0.24
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 recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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 = 23 nM (pChEMBL 7.639999866485596)
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: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 267.76, ALogP 2.22, HBA 4, HBD 3, PSA 82.07, QED 0.73
Compound (SMILES): CCC[Si]1(CCC)CCc2nc(NC(=O)NC(=O)c3cc(N4CCOCC4)c(OCC)cc3Cl)sc2C1
InChIKey: DUEWXWUXVGLING-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 565.21
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC
InChIKey: NPEOUCMYAIHANY-LQKURTRISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.56, ALogP 5.31, HBA 6, HBD 1, PSA 72.81, QED 0.22
Compound (SMILES): CC1=C(C)C(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O
InChIKey: GNLJGALNWMOEKJ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 325.25, ALogP 1.78, HBA 6, HBD 1, PSA 79.6, QED 0.85
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 Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 645.81, ALogP 5.19, HBA 10, HBD 3, PSA 107.9, QED 0.22