lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccc(F)cc4)cs3)cc2)SC1=S
InChIKey: ULLJGOFGLNSWIU-JKVIEDEMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 52010 nM (pChEMBL 4.28000020980835)
Descriptors: MW 498.59, ALogP 4.68, HBA 8, HBD 2, PSA 94.89, QED 0.21
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: REAHIFHHLWAWOI-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 = 277.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCOc1ccccc1CNC(=O)CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ILOAMGRGBGLYCD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8/10/14 assessed as tolerance to proof reading activity of nsp14/10 exonuclease incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 574.56, ALogP 7.01, HBA 5, HBD 3, PSA 83.22, QED 0.17
Compound (SMILES): C[S@+]([O-])CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCC[C@@H](O)C2)c1
InChIKey: KFHIYAGBQMINEV-RFNRBPIFSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 578.13, ALogP 1.36, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: OYTKLSULBHFFOW-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.27, ALogP 4.47, HBA 4, HBD 2, PSA 85.08, QED 0.69
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)cc(F)c3F)cc12
InChIKey: IIRNXYVMNQGOSS-DPSWKAHMSA-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 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 672.61, ALogP 3.87, HBA 6, HBD 4, PSA 138.62, QED 0.13
Compound (SMILES): COC1CN(C2CCc3nc(N[C@H](C)c4cccc(C(F)F)c4F)c4cn(C5CCOCC5)c(=O)cc4c3C2)C1
InChIKey: MHQBFWAHCQHPID-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 556.63, ALogP 5.19, HBA 7, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2cccc(F)c2)cs1
InChIKey: COHHUYMDKYPGFD-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 = 148.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CC(C)(O)c1ccc(Cl)c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: CZBSYBDOULDLGF-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 397.86, ALogP 4.66, HBA 6, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: MEZUVQGFTTVJEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.58, ALogP 4.59, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(N)=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: DGAPWIOZWHKDHU-LYMUKJITSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 666.6, ALogP 6.22, HBA 6, HBD 3, PSA 136.55, QED 0.19
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-WYYITYDYSA-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c(=O)n2C)CNCC3)cccc1C(F)(F)F
InChIKey: MOWPWBFJGNECDH-LLVKDONJSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.39, ALogP 2.93, HBA 5, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1nccn1C.Cl
InChIKey: NFKNCXDANWDGNL-AKXYIILFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.36, ALogP 2.1, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: YJYWJCYXIXNAAT-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CN1CCC(N(C)c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: VCNGZWRNSHKXCH-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 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): C[C@H](Nc1nc(Nc2cnn(CC(F)(F)F)c2)nc2[nH]ccc12)C1CC1
InChIKey: SWCSKMXOAOVQNC-VIFPVBQESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.36, ALogP 3.67, HBA 6, HBD 3, PSA 83.45, QED 0.62
Compound (SMILES): CCc1c(N2CCN(CCO)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: VGOMVLXILDYRKX-CDSRAENBSA-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 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 635.19, ALogP 1.2, HBA 9, HBD 3, PSA 168.41, QED 0.21
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1
InChIKey: MYFNKAZXVPDRRQ-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(Nc1ccc(C(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: JAJGARUPEQAQOJ-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 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 330.36, ALogP 5, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: RJDISOJEPQPFQQ-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 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.79, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)c1O
InChIKey: LOVDNZHUGQDRJX-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 = 23130 nM (pChEMBL 4.639999866485596)
Descriptors: MW 530.78, ALogP 4.42, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): COc1ccc(OC)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: CNKDNAPGAQSYAI-BMESLHHISA-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 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.52, ALogP 5.71, HBA 4, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): CC(C)(O)Cn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: BEYMPUMSXZDYRU-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: JTDGPJIIMDHUSL-WTNAPCKOSA-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 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 744.67, ALogP 3.63, HBA 8, HBD 5, PSA 175.92, QED 0.07
Compound (SMILES): Cc1cncc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c1
InChIKey: FWAXBANHGSZNMC-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 308.39, ALogP 3.62, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccccc1
InChIKey: ZSTNPSFKCXNSSX-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 0.72, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)C(C)C
InChIKey: AGRNXDATIDGSHV-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 = 184.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.46, ALogP 5.29, HBA 4, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCCC(=O)Nc3ccc(F)cc3)nc2=O)cc1Cl
InChIKey: MBVHVXFESITIKC-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 481.96, ALogP 3.82, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c1O
InChIKey: HESHUQVYDWOPDV-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 = 14370 nM (pChEMBL 4.840000152587891)
Descriptors: MW 540.79, ALogP 3.87, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): CC(C)c1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: KGRLIBJEQRFRMK-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 = 455.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.32, ALogP 6.49, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)NS(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: WHISIOQLRQEZQP-LOASEHIUSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 744.7, ALogP 5.81, HBA 8, HBD 3, PSA 156.7, QED 0.18
Compound (SMILES): CSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WWKVOHPIKCDHLJ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 291.42, ALogP 1.25, HBA 4, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCC2)c1cnc(Cl)c(Cl)c1
InChIKey: LMBRPCNFMSKSPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.32, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: AGNKJVPNLSZRIV-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 285.33, ALogP 0.63, HBA 5, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): COc1ccc(F)c(CCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: GGXQIJRNOQHCSJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.46, ALogP 5.2, HBA 3, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: IOMINOJOMNYVAM-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 374.45, ALogP 2.34, HBA 8, HBD 1, PSA 85.9, QED 0.75
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: IVEFMOUMLUIEQL-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.46, ALogP 4.37, HBA 6, HBD 2, PSA 108.99, QED 0.27
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc(=O)c(S(=O)(=O)c3ccc(C)c(Cl)c3)c[nH]2)c1
InChIKey: PWCZLOJCJPBDOM-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 509.99, ALogP 3.31, HBA 8, HBD 2, PSA 127.45, QED 0.35
Compound (SMILES): c1ccc2c(c1)CCC2Nc1ncnc2[nH]ccc12
InChIKey: UVNSDOGOYDQGLY-UHFFFAOYSA-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 < 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 250.31, ALogP 3.06, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)nc2)CC1
InChIKey: LVWWDTGLKDJRLO-SYLAHVNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 657.82, ALogP 4.43, HBA 10, HBD 4, PSA 131.43, QED 0.19
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: DGVCCTJURVYOEM-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: ZUJAIHLZMKLQOC-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.47, ALogP 3.98, HBA 4, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: HFDHWCXHVKMRKM-MDZDMXLPSA-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 = 5379 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.46, ALogP 2.66, HBA 7, HBD 1, PSA 103.99, QED 0.52
Compound (SMILES): COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C
InChIKey: JLNIRPLGKIIBBC-ZDUSSCGKSA-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 500, ALogP 2.09, HBA 7, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cn1
InChIKey: ZATSIPDQQRIRIA-WYMPLXKRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 nsp13 assessed as dissociation constant by MST assay
Measurement: Kd = 46140 nM (pChEMBL 4.340000152587891)
Descriptors: MW 401.5, ALogP 4.02, HBA 6, HBD 1, PSA 72.17, QED 0.3
Compound (SMILES): CCc1ccc(-c2csc(NCCCOC)n2)cc1
InChIKey: WYKKHJVTYOKDGT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Agonist activity at mouse TRPA1 expressed in HEK293T cells by whole cell patch clamp recordings
Measurement: EC50 = 40670 nM (pChEMBL 4.389999866485596)
Descriptors: MW 276.41, ALogP 3.82, HBA 4, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2OC)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: INJQDNKFHWDZLC-BOOGVAPPSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 640.63, ALogP 6.96, HBA 5, HBD 3, PSA 113.96, QED 0.18
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCc4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: ZZBCOZDTWJEYFJ-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 = 368.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 614.11, ALogP 4.59, HBA 8, HBD 4, PSA 163.92, QED 0.19
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2cccc(Cl)c2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: KDPIJGBQPBBSQH-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.91, ALogP 4.01, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1Cl
InChIKey: KHDQXFGPHMQVDM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of diABZI-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by diABZI addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 777.3, ALogP 8.35, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccc(C(=O)NC6CC6)cn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: OIIAGCGLLYFUPU-NZLVZKABSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): COc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: OAKDVAVNIYKKIB-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 387.49, ALogP 4.34, HBA 4, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3cccc(OCCCN)c3)cn2)cn1
InChIKey: JTGMEIWVLYHJIP-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): CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(C)C)cc1)C(C)C
InChIKey: LPYLYDABHPSCAK-JZVWPSSLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin)
Measurement: IC50 ~ 0.04 nM (pChEMBL 10.39799976348877)
Descriptors: MW 1580.93
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)NC2CCCC2)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIKey: XXODMCCJCLXCKJ-ATVUEIOBSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.64, ALogP 5.35, HBA 4, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: FJTSRDJNSPTGCT-KRWDZBQOSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 461.54, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.6
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@@H]4O)ccc3OC)c12
InChIKey: GOSKAGBBCZLSSL-FJIJXJHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 534.66, ALogP 3.04, HBA 10, HBD 5, PSA 139.71, QED 0.19
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: LSPJVQQQNHTKBE-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.77, ALogP 4.54, HBA 10, HBD 2, PSA 123.6, QED 0.39
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1cc(F)cc(F)c1
InChIKey: IJCWVIHHPXGISQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIKey: QIVKDADTGPXCHR-RGVLZGJSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.45, ALogP 1, HBA 8, HBD 2, PSA 141.56, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: NBNMIVQBXWMLGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.37, ALogP 4.54, HBA 5, HBD 1, PSA 75.01, QED 0.71
Compound (SMILES): COc1cc(CNCCC(C)C)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: NICFMWRZPWQTTB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR 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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.43, ALogP 3.12, HBA 5, HBD 2, PSA 86.47, QED 0.68
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CC4)cc13)CC(N1CCC1)CC2)c1cccc(C(F)F)c1F
InChIKey: WZQDGBFLABOBFF-LDCVWXEPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably transfected in HEK293 cells by manual patch-clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.55, ALogP 5.54, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CC1(C)C(/C=C/c2ccc(O)c(C(=O)O)c2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: GGQNPASTZPQPAK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm by fluorescence based analysis
Measurement: Kd = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 430.48, ALogP 4.81, HBA 3, HBD 3, PSA 97.84, QED 0.49
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCCF)c1c32
InChIKey: DYQUMJMWSSVIHQ-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.37, ALogP 1.8, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): [2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: OXEBKMLWDYDWJP-UIRHIDMSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 532.51, ALogP 5.53, HBA 6, HBD 1, PSA 63.41, QED 0.29
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3C)s2)cc1
InChIKey: SHWPZMQDQWZRPX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 4.02, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCC(CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-UHFFFAOYSA-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 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2F)cs1
InChIKey: RXXXZDRWJMFMTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
Compound (SMILES): O=C(NCC(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: YOKKCQQJNHEAGV-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.33, ALogP 2.64, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: CUKGLHCXYNCJKI-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 = 44510 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.38, ALogP 1.51, HBA 5, HBD 4, PSA 130.39, QED 0.3
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OVFRGLVVLNXMFF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 537.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIKey: KQUKHINHCUELQL-UHFFFAOYSA-N
Target: Aquaporin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2N1
Assay: Inhibition of mouse AQP3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.4, ALogP 3.37, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@@+](C)[O-]
InChIKey: JJGUELHYJFCDMI-IZNSARCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
Compound (SMILES): C/C(=N\Nc1nc2ccccc2n1C1CN(C2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1)c1ccccn1
InChIKey: AXNQNPVSVCEGTP-LALXJTNGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 645.72, ALogP 3.19, HBA 11, HBD 2, PSA 145.13, QED 0.18
Compound (SMILES): CN(C)CC[C@@H]1CCCN1c1cccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(Cl)s2)C(=O)OCC[S@+](C)[O-])c1.Cl
InChIKey: FRFXJTZBTDFYRU-SDGZBDNBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 619.23, ALogP 2.32, HBA 9, HBD 2, PSA 131.11, QED 0.24
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: OHPQMANUVWNMBB-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 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.44, ALogP 4.01, HBA 7, HBD 2, PSA 93.57, QED 0.65
Compound (SMILES): CONC(=O)C(C)CNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: RHYPYVSYPNTBGJ-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.4, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.73
Compound (SMILES): COC(=O)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LCFCBHZPBBRQJV-PUECVXPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.4, ALogP 2.48, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(O3)C(=O)c3ccccc3C1=O)CCCC2
InChIKey: SMXMYOKSYZVNAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine iodide as substrate measured within 2 mins
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 453.45, ALogP 4.31, HBA 7, HBD 1, PSA 125.42, QED 0.45
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.5, ALogP 4.5, HBA 5, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): Nc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: NLTLOXFEXLOAHG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.26, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): N#Cc1cccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)c1
InChIKey: ICFOKAHIAZMPHC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.37, ALogP 4.54, HBA 5, HBD 1, PSA 75.01, QED 0.71
Compound (SMILES): CNC1CCc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c3cn(C4CCOCC4)c(=O)cc3c2C1
InChIKey: LNGLWSGYHVCRDM-QNSVNVJESA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 514.59, ALogP 5.33, HBA 6, HBD 2, PSA 68.18, QED 0.48
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: RWMCCJZRSMCFSP-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged wild-type human STING CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: YPMAHVJZKLOUBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.37, ALogP 4.18, HBA 4, HBD 2, PSA 85.08, QED 0.7
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: HGFPFXKOGYCUDC-YLIUREIVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 608.75, ALogP 3.45, HBA 9, HBD 5, PSA 144.4, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(-c3cccs3)n3nc(N)c(/N=N/c4ccc(O)cc4)c3n2)cc1
InChIKey: LTPKLHMGIZLZNP-CYYJNZCTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by fluorescence based analysis
Measurement: IC50 = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.51, ALogP 6.14, HBA 8, HBD 2, PSA 101.16, QED 0.34
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: ARWXXFBEHNYANS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 5732 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.38, ALogP 3.76, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1-c1cccc(F)c1
InChIKey: OVAMSESOBUZNBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2328 nM (pChEMBL 5.630000114440918)
Descriptors: MW 380.37, ALogP 5.53, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CCc1c(N2CC[C@H](N(C)C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JIQRNDHLAYBGQI-MULIXUIOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: GFVPTEUVMUCHLX-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 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AOACGRLXESJSPE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 382.79, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MNHGQVKQONVEAW-YDZHTSKRSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.48, ALogP 2.14, HBA 7, HBD 2, PSA 132.33, QED 0.37