lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2ccccc2)cs1
InChIKey: NFMIIXKDORQLOT-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 = 164.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.25, ALogP 4.67, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): Cc1c(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cnn1C(C)C
InChIKey: IZANPLJKEFJVLY-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.45, ALogP 4, HBA 6, HBD 3, PSA 83.45, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2Cl)c1O
InChIKey: CESKFUOFZUYBDR-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 = 32380 nM (pChEMBL 4.489999771118164)
Descriptors: MW 496.34, ALogP 3.76, HBA 10, HBD 3, PSA 146.37, QED 0.34
Compound (SMILES): COc1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: GLRDKFWHPFFWFZ-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 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 387.49, ALogP 4.34, HBA 4, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): c1ccc2c(c1)CC[C@@H]2Nc1nc(Nc2ccc(-c3ncco3)cc2)nc2[nH]ccc12
InChIKey: DYMIBLWAQDDIFX-FQEVSTJZSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.47, ALogP 5.46, HBA 6, HBD 3, PSA 91.66, QED 0.36
Compound (SMILES): CCC(CNC(=O)c1[se]c2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: ANRVUXOPCJKCCE-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 402.28
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: ANHPRKQJYUKARQ-HFFMGJCWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc2c1
InChIKey: UFNDCJZSUXMLLQ-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 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 471.56, ALogP 5.02, HBA 8, HBD 2, PSA 102.16, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1CCCN1
InChIKey: KXQKWDLWJHHDOM-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): COc1cc(N2CCN(C)CC2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: REUDKWLNHJXUHV-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 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.45, ALogP 2.04, HBA 9, HBD 1, PSA 95.13, QED 0.71
Compound (SMILES): COc1ccc(F)c(/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: BXPREAKROAXEAS-HWKANZROSA-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 = 2383 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.42, ALogP 4.89, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Nc1ccc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)cn1
InChIKey: RPNOOFKGSVSVDT-YCRREMRBSA-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 424.51, ALogP 3.42, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): c1ccc2c(c1)CC[C@@H]2Nc1ncnc2[nH]ccc12
InChIKey: UVNSDOGOYDQGLY-ZDUSSCGKSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 250.31, ALogP 3.06, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(/N=N/c2ccccc2)c(Cl)c1
InChIKey: OBFPFIZMHQMOFW-QURGRASLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr after pre-illumination of compound at 360 +/- 20 nm to reach cis-isomer by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.85, ALogP 5.18, HBA 4, HBD 2, PSA 56.98, QED 0.74
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)nc2[nH]ccc12)C1CC1
InChIKey: IZPVUMRGYKCOIU-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 323.4, ALogP 3.51, HBA 5, HBD 4, PSA 94.31, QED 0.56
Compound (SMILES): COc1ccc(OCC2CC2)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: ABLYDLSSJQZERY-KNLQJOFJSA-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 462.59, ALogP 6.49, HBA 4, HBD 1, PSA 64.99, QED 0.34
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(CO)c(F)c3F)cc12
InChIKey: RPPLWSOGJKHGEE-XGRCMKMKSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 716.62, ALogP 2.89, HBA 8, HBD 5, PSA 175.92, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: PEPRQOSSKOOIDT-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 = 976.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.38, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C(F)F)c3)cc2-c2ccc3ncnn3c2/C=C/C(N)=O)n1
InChIKey: XPPMWPXLUQPWBC-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 = 2054 nM (pChEMBL 5.690000057220459)
Descriptors: MW 485.5, ALogP 4.45, HBA 7, HBD 1, PSA 103.99, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1O[C@@H](C)CO
InChIKey: GCIKJNJUNJFZPR-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged recombinant human c-MET D1228N mutant (956 to end residues) extracted from baculovirus infected Sf9 cells using 5-FAM-KKKKEEIYFFF-CONH2 as substrate preincubated for 30 mins followed by ATP addition measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 511.48, ALogP 4.73, HBA 8, HBD 2, PSA 112.03, QED 0.33
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(F)c2)cs1
InChIKey: XTGPWMPTAFFGTR-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCOc2ccccc21
InChIKey: RGIXLJBDKWVKHS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 489.53, ALogP 3.29, HBA 8, HBD 2, PSA 111.65, QED 0.5
Compound (SMILES): COc1cccc(OC)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: VCTDVZUDWZKVCB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 660.77, ALogP 5.14, HBA 9, HBD 2, PSA 131.44, QED 0.18
Compound (SMILES): CNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: JGKGQOBRCDTTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CCS(=O)(=O)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: JYSRTTQZJPDJOD-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.46, ALogP 2.48, HBA 4, HBD 2, PSA 94.74, QED 0.75
Compound (SMILES): CC(=O)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: YQKZMLPTHLVHQT-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 309.37, ALogP 2.68, HBA 3, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C)CN1c1ccc(-n2cnc(Nc3cnc(C#N)cn3)c2)cc1
InChIKey: UTLHNILQRUEHSJ-DNVCBOLYSA-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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CC(C)OCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: HHBQGMDJSFMLCP-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2Br)c1O
InChIKey: GEKMGZRWSHIXHH-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 = 17160 nM (pChEMBL 4.760000228881836)
Descriptors: MW 540.79, ALogP 3.87, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2cccc1c2
InChIKey: NWARQWFKNOYTAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.5, ALogP 2.9, HBA 8, HBD 2, PSA 111.65, QED 0.52
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: QBGHWEKZOYKLBV-INIZCTEOSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.41, ALogP 3.53, HBA 6, HBD 3, PSA 83.45, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)c(OC)c1
InChIKey: PZICZNYUPNOBIF-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 = 784.9 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1ccccc1
InChIKey: ZHVXYIPXLPPQID-ZMWUIYHISA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 676.64, ALogP 7.83, HBA 4, HBD 3, PSA 104.73, QED 0.17
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc3ccccc3c2)s1
InChIKey: NZMHRXJSGRRBAI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.6, ALogP 4.67, HBA 5, HBD 3, PSA 83.12, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Cl)c(-c4nc5c(C(N)=O)cccc5[nH]4)c3)nc2n1C1CCCC1
InChIKey: WBFRBTSPBKDMFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.03, ALogP 5.29, HBA 7, HBD 3, PSA 134.82, QED 0.27
Compound (SMILES): Cc1n[nH]c(C)c1CCCOc1cc(OCCCCCCNCCOCCn2cc(CC(NC(=O)CCCCC[N+]3=C(/C=C/C4=C/C(=C\CC5N(C)c6ccc(S(=O)(=O)[O-])cc6C5(C)C)CCC4)C(C)(C)c4cc(S(=O)(=O)O)ccc43)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn2)cc(C(=O)O)c1
InChIKey: LVZXIGVBEWRWLB-XEDOJZNXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1723.09
Compound (SMILES): Cc1ccc(C#Cc2ccc(O)c(C(=O)O)c2)c(Cl)c1
InChIKey: MPIIFFQCCOXLOT-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Binding affinity to lipid free human HNFalpha (147 to 377) assessed as dissociation constant by isothermal titration calorimetry (ITC) analysis
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 286.71, ALogP 3.45, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIKey: FFGJXPVODSJQDR-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 325.42, ALogP 3.69, HBA 6, HBD 3, PSA 83.45, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(N)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: DMOMFDVGUKWTJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.55, ALogP 3.22, HBA 9, HBD 3, PSA 147.71, QED 0.34
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: WXTVLXLCLFYGPK-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 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.61, ALogP 4.64, HBA 8, HBD 3, PSA 144.05, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: FLNXDXWKWHSXMW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.49, ALogP 4.64, HBA 3, HBD 2, PSA 60.6, QED 0.55
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1c(C)cc(Oc2cccc(C(=O)O)c2)cc1Cl
InChIKey: VFMLIDCCFXMGDT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.87, ALogP 5.34, HBA 5, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)CC
InChIKey: YAVFAQUTNBDKOR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 236.29, ALogP 2.88, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Oc1ccccc1/C=N/CCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: XFTIGACUPJGFOS-LFVJCYFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 58380 nM (pChEMBL 4.230000019073486)
Descriptors: MW 381.91, ALogP 5.69, HBA 4, HBD 2, PSA 57.51, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2cc(O)cc(O)c2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: LMMHRYYJYFKDSK-GAGCMDAMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1A receptor (unknown origin) assessed as calcium level
Measurement: IC50 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 669.81, ALogP 4.8, HBA 9, HBD 4, PSA 135.43, QED 0.2
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: BZHSRXWFCSEPQQ-JIDHJSLPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin V1A receptor (unknown origin) assessed as calcium level
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): N#Cc1c(N)sc(C(=O)NC2=NN=C(O)/C2=C(\C=C\c2ccccc2)c2ccccc2)c1N
InChIKey: TZHODGSUCQNOSO-RTPSZKKVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 454.52, ALogP 3.96, HBA 7, HBD 4, PSA 149.88, QED 0.47
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncsc4c2/C=C/C(N)=O)CCC3)n1
InChIKey: GYBOIEBODIUASM-CSKARUKUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 401.5, ALogP 3.97, HBA 6, HBD 1, PSA 86.69, QED 0.52
Compound (SMILES): C[C@@H]1[C@H](N(C)C)CCN1c1ccc(-n2cnc(Nc3cnc(C#N)cn3)c2)cc1
InChIKey: VYUCOTSWLVODGA-DNVCBOLYSA-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): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: GEOOCCUKZVZHSJ-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 = 120.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.33, ALogP 7.18, HBA 3, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): CONC(=O)C(F)(F)CNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: KYEJPIKUROZRPD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 392.36, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.71
Compound (SMILES): CN1CCN(Cc2ccccc2-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: XYCFFCDBXWULNS-FJVHMXNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: OJUYLYXTRXWRTA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.61, ALogP 4.92, HBA 6, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): CSc1ccc(NC(=O)CSc2nc(=O)c(S(=O)(=O)c3ccc(C)c(Cl)c3)c[nH]2)cc1
InChIKey: FRUALLHSILZPLY-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.04, ALogP 4.02, HBA 7, HBD 2, PSA 108.99, QED 0.38
Compound (SMILES): c1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: WMFUPFJZFJUAEA-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 357.46, ALogP 4.33, HBA 3, HBD 2, PSA 60.6, QED 0.57
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4ccnc5[nH]ccc45)ccc23)cc1)N1CCNCC1
InChIKey: RQAQTNCHOVGQIM-FPYGCLRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 448.53, ALogP 4.32, HBA 4, HBD 3, PSA 89.7, QED 0.38
Compound (SMILES): CN(c1nc(Nc2cc(C3CC3)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F
InChIKey: SLDXSBZHKPHIML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.6, ALogP 4.55, HBA 9, HBD 2, PSA 121.69, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)c1O
InChIKey: VWIBDAYBNBUPKH-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 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 540.79, ALogP 3.87, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XWRNJTHEONWDQX-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.32, ALogP 2.94, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4cccc5ccsc45)cc3)CC2)nn1
InChIKey: YGUJXIFYDMQOSM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 656.81, ALogP 6.34, HBA 8, HBD 2, PSA 112.98, QED 0.17
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(/N=N/c2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: FXPXGKCWEUQLCR-OCOZRVBESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr after pre-illumination of compound at 520 +/- 12 nm to reach cis-isomer by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 435.18, ALogP 7.14, HBA 4, HBD 2, PSA 56.98, QED 0.49
Compound (SMILES): COc1ccc(-c2cncnc2)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: PKLKQLMNEVMFDS-OHGBUVMCSA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 568.57, ALogP 6.04, HBA 5, HBD 2, PSA 93.21, QED 0.28
Compound (SMILES): COC(CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-KSQRMEKGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in Dunkin-Hartley guinea pig brain cortex membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cccnc5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: JBEBXOBWJIDCOA-OHRWXDHWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1ccccc1F
InChIKey: XQWFKQUXPKWCGG-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 548.49, ALogP 6.75, HBA 4, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cccc(Br)c1
InChIKey: NTTYXMWLTGGPGW-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 319.22, ALogP 1.48, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c(=O)n2C2CC4(COC4)C2)CNCC3)cccc1C(F)(F)F
InChIKey: PYRHXRXTFLTMDD-CQSZACIVSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 448.49, ALogP 3.74, HBA 6, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(N2CCC2)CC3)cccc1C(F)(F)F
InChIKey: QPTHCXSHEZDOCB-YMBRHYMPSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.63, ALogP 5.81, HBA 6, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): CC(C)(O)c1cc(-c2cnn(CCO)c2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: HWLVBSVBNLEEER-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 473.53, ALogP 3.86, HBA 9, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): COc1ccc(F)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: MXQSWWUACGOJAV-CHOBFXNPSA-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 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 410.49, ALogP 5.84, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): COCC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IPGAEBWHARPZOJ-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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(C(C)O)c(F)c3F)cc12
InChIKey: LQLQQDONGNIAIY-PFHYKMBWSA-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 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 716.66, ALogP 3.93, HBA 7, HBD 5, PSA 158.85, QED 0.1
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1
InChIKey: PDUWTNSNRYDIMZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 634.71, ALogP 4.97, HBA 8, HBD 3, PSA 133.21, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(Cl)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: AMBJOKIKXQMYRD-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 807.33, ALogP 8.36, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2CCC(N)=O)n1
InChIKey: ODNVLFJDSXDZJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.52, ALogP 3.3, HBA 8, HBD 1, PSA 127.78, QED 0.4
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: IRNPWSDNANXVSS-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 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.42, ALogP 4.25, HBA 3, HBD 2, PSA 77.67, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1F
InChIKey: WYEAXXXBZNASGS-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 393.44, ALogP 4.61, HBA 3, HBD 2, PSA 60.6, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: BDXXHOMTDYSEDO-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 327.35, ALogP 2.4, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CN(C)[C@H]1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C[C@@H]1F
InChIKey: PBVZVDPWVOBICR-ROUUACIJSA-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 392.44, ALogP 2.37, HBA 8, HBD 1, PSA 85.9, QED 0.71
Compound (SMILES): CCC(CC)(c1ccc(C(=O)NCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)n1
InChIKey: BTEXLTFGTVAWMQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac)AMC as substrate by fluorogenic assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 513.68, ALogP 4.69, HBA 6, HBD 4, PSA 120.78, QED 0.18
Compound (SMILES): CNC(=O)/C=C/c1c(-c2c(-c3cccc(C)n3)nn3c2CCC3)ccc2ncnn12
InChIKey: QRVRHKQISUQOOT-PKNBQFBNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 399.46, ALogP 2.67, HBA 7, HBD 1, PSA 90, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3OC(F)F)nc2=O)cc1Cl
InChIKey: UTQFEWCZFQNROK-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 515.95, ALogP 3.9, HBA 7, HBD 2, PSA 118.22, QED 0.34
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cccc(C(F)(F)F)c1
InChIKey: YPQRXRHFRXCMHW-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): Cc1c(N2CC[C@@H](O)C2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-].Cl
InChIKey: UPQFTIJWZMUNAK-UCNVLUAZSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 578.13, ALogP 1.28, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: VLFNNWBYIXEZRM-FPYGCLRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.49, ALogP 3.85, HBA 5, HBD 2, PSA 97.13, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(C(=O)N5CCOCC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: NNVINCWIJVKGGS-IGQBSVTCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 658.76, ALogP 4.16, HBA 10, HBD 4, PSA 154.49, QED 0.2
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: PERJCFZJLHMHLM-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 human STING R232H mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.71, ALogP 2.54, HBA 6, HBD 2, PSA 110, QED 0.72
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)CNC4=O)ncc12
InChIKey: UBYRHAJPVQCGLR-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 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.41, ALogP 2.85, HBA 6, HBD 3, PSA 96.37, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)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: LVMZQSJEQYKUKE-IVBVTWBMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 610.6, ALogP 6.95, HBA 4, HBD 3, PSA 104.73, QED 0.2
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-HCSCWGLGSA-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 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): Cl.O=S(=O)(NC[C@@H]1CCCN1)c1ccc2[nH]cnc2c1
InChIKey: VSHWRVIWAJRAAY-FVGYRXGTSA-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 = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 280.35, ALogP 0.59, HBA 4, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): COc1ccc(OCCC(C)(C)C)c(/C=C(C)/C=C/COc2cccc([C@H](C3CC3)[C@@](C)(F)C(=O)O)c2)c1
InChIKey: UUWMMTOGDXRDDS-FSNKBQABSA-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 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 524.67, ALogP 7.86, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCCCNc1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XLFQKRIWWJCHEK-XBTDCMMSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 533.68, ALogP 6, HBA 8, HBD 4, PSA 107.88, QED 0.15
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 85.14 nM (pChEMBL 7.070000171661377)
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 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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 396.82, ALogP 6.04, HBA 3, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1nc(-c2ccccc2)cs1
InChIKey: RHFSQGBASPQVMH-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 = 207.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69