lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CCC4)s3)c2cc1OC
InChIKey: UTBNVBAKFHYELO-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.63, ALogP 6.06, HBA 7, HBD 1, PSA 59.51, QED 0.33
Compound (SMILES): COc1cc2ccnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: FNACUJHHYQOZMJ-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 358.44, ALogP 5.58, HBA 4, HBD 1, PSA 43.38, QED 0.51
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C(C)(C)N)s3)c2cc1OC
InChIKey: TVNCVUHPOZLPIM-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.62, ALogP 6.05, HBA 7, HBD 2, PSA 82.29, QED 0.35
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c(F)c2)ccn1
InChIKey: PAOKZJIFQMAOJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.48, ALogP 4.05, HBA 6, HBD 3, PSA 110.17, QED 0.55
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OC1CCN(CC(F)(F)C(F)(F)F)CC1)CC2
InChIKey: OVTUVCIBZZWZNK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 652.59, ALogP 5.05, HBA 6, HBD 1, PSA 99.26, QED 0.42
Compound (SMILES): O=C1NC(=O)c2cc(-c3ccccn3)ccc21
InChIKey: OLUNXNNGDBYKAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin) in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.22, ALogP 1.63, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCC(F)(F)F)s3)c2cc1OC
InChIKey: VSNIBTGSPOMTSH-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 516.59, ALogP 6.51, HBA 7, HBD 2, PSA 68.3, QED 0.26
Compound (SMILES): CCN1c2ccc(F)cc2N=C(NC2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21
InChIKey: NIVBGOGCJSMNMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.98, ALogP 5.2, HBA 4, HBD 2, PSA 59.97, QED 0.65
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)c2cc1OC
InChIKey: CUWDPTRKIBLCRA-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.62, ALogP 5.92, HBA 7, HBD 1, PSA 59.51, QED 0.35
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCC(F)F)s3)c2cc1OC
InChIKey: LXGKRVGKOIUFHV-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.6, ALogP 6.21, HBA 7, HBD 2, PSA 68.3, QED 0.27
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(Cl)cc2F)cc2c1N(c1ccc(-c3ccc(C(F)(F)F)cc3)cc1)CC2
InChIKey: QKTLKQSZDGVDRB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 648.05, ALogP 7.93, HBA 4, HBD 1, PSA 69.72, QED 0.22
Compound (SMILES): CN1CCC(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)CC1
InChIKey: LIVCKQXPLPAUPC-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) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 2.34, HBA 6, HBD 1, PSA 64.6, QED 0.89
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4c(c3)CCNC4)c(F)c2)ccn1
InChIKey: PMRLOUDIAGOBHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.63, ALogP 5.15, HBA 7, HBD 4, PSA 122.2, QED 0.26
Compound (SMILES): CCCCN(CCCC)C(=O)CN1[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: JOFNRKXHKKTQIC-SGNDLWITSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]endhothelin-1 from ETA receptor in rat MMQ cells Membrane at 25 degC incubated for 3 hrs by radioligand competition binding assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 532.72, ALogP 5.89, HBA 6, HBD 1, PSA 88.54, QED 0.3
Compound (SMILES): COc1cc2nc(C(F)(F)F)nc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: UNFVFUACHMLJRA-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 427.43, ALogP 5.99, HBA 5, HBD 1, PSA 56.27, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3ncccc3c2)n1
InChIKey: NZRHNPOANBPCFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.36, ALogP 6.67, HBA 4, HBD 2, PSA 71.84, QED 0.36
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(NCCc3cnc[nH]3)ncc21
InChIKey: QLKDLRKSVVJKHA-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) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.4, ALogP 2.21, HBA 6, HBD 2, PSA 90.04, QED 0.75
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCc4ccccc4)s3)c2cc1OC
InChIKey: CZUWIJPTIMWJEC-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 524.69, ALogP 7.15, HBA 7, HBD 2, PSA 68.3, QED 0.2
Compound (SMILES): CCCCNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
InChIKey: ZBCNIIYMRPOEHW-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.67, ALogP 6.75, HBA 7, HBD 2, PSA 68.3, QED 0.23
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C(N)=O)s3)c2cc1OC
InChIKey: JQCBBOKOLXHTOX-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 448.55, ALogP 4.96, HBA 7, HBD 2, PSA 99.36, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VNBOQGHLRDYRCV-LFHFUXDMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q9N0W7
Assay: Agonist activity to ETB receptor in rabbit pulmonary artery assessed as induction of vessel ring contraction
Measurement: EC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2529.87
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccc(F)cc4CNC(C)=O)s3)c2cc1OC
InChIKey: IZSFCKTXQNZOCJ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.59, ALogP 5.63, HBA 7, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](c2cccs2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N2CCN(c3ccccc3)CC2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.[Na+].[Na+]
InChIKey: UWHBIISPHYTOGL-XWEDOZOUSA-L
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to ETA receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 928.04, ALogP 0.8, HBA 11, HBD 9, PSA 288.54, QED 0.1
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CCN)s3)c2cc1OC
InChIKey: BGSCFKBKIQRJPV-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.59, ALogP 5.36, HBA 7, HBD 2, PSA 82.29, QED 0.38
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: OXSKLFUMHBJZNS-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) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 624.79, ALogP 4.75, HBA 9, HBD 1, PSA 97.38, QED 0.42
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(Cl)cc2F)cc2c1N(c1ncc(-n3cc(C(F)(F)F)cn3)cn1)CC2
InChIKey: GAPFWYJVQQFTRI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 639.99, ALogP 5.23, HBA 8, HBD 1, PSA 113.32, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(C)ccc1C(=O)N2C
InChIKey: CYQIJHLSMVMBKZ-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) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 > 493 nM (pChEMBL 6.307000160217285)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(Cl)cc2F)cc2c1N(c1ncc(-c3ccc(C(F)(F)F)cc3F)cn1)CC2
InChIKey: ORXQAQWFKBQAJY-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 668.02, ALogP 6.85, HBA 6, HBD 1, PSA 95.5, QED 0.23
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCNC4=O)c32)nc1
InChIKey: KNWHDKHWMSKOPX-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 655.01, ALogP 4.85, HBA 8, HBD 2, PSA 125.35, QED 0.28
Compound (SMILES): CN(Cc1ccc2[nH]ccc2n1)c1nccc(Nc2cc([C@H]3C[C@@H]3F)[nH]n2)n1
InChIKey: NENRVKZTFIFJRO-STQMWFEESA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.42, ALogP 3.28, HBA 6, HBD 3, PSA 98.41, QED 0.48
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(Cl)cc2F)cc2c1N(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
InChIKey: HFJFNXFZXLOWJQ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.98, ALogP 6.16, HBA 4, HBD 2, PSA 98.82, QED 0.34
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(F)cc2F)cc2c1N(C(=O)OC1CCN(CC(F)(F)C(F)(F)F)CC1)CC2
InChIKey: QVSWIMMAGDMXJJ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 670.58, ALogP 5.19, HBA 6, HBD 1, PSA 99.26, QED 0.41
Compound (SMILES): CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C(C)C)[nH]n2)n1
InChIKey: JDQPBXZXEOUYLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 410.91, ALogP 4.62, HBA 6, HBD 3, PSA 98.41, QED 0.41
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN)s3)c2cc1OC
InChIKey: FSEYWDBWKFVNBU-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.57, ALogP 5.32, HBA 7, HBD 2, PSA 82.29, QED 0.41
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CC(F)C4)s3)c2cc1OC
InChIKey: KYSIUGKAPVEMTL-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 492.62, ALogP 6.01, HBA 7, HBD 1, PSA 59.51, QED 0.33
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4S(C)(=O)=O)s3)c2cc1OC
InChIKey: BWPKRVMVVDSBEM-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.62, ALogP 5.26, HBA 8, HBD 1, PSA 90.41, QED 0.38
Compound (SMILES): COc1cc2nc(N(C)C)nc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: CSJFZZZYQHCGFN-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.5, ALogP 5.04, HBA 6, HBD 1, PSA 59.51, QED 0.49
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4[C@H](C)N)s3)c2cc1OC
InChIKey: WNMUNVHWXVZVQR-MLCCFXAWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.59, ALogP 5.88, HBA 7, HBD 2, PSA 82.29, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC
InChIKey: XRGDXPBYPNBGJI-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.55, ALogP 5, HBA 8, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc2nc(C)nc(N(C)[C@H](C)c3cccc(Br)c3)c2cc1OC
InChIKey: YOTUKFMNRBKRIY-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.32, ALogP 4.92, HBA 5, HBD 0, PSA 47.48, QED 0.59
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(Cl)cc2F)cc2c1N(c1ncc(-n3ccc(C(F)(F)F)n3)cn1)CC2
InChIKey: KBZUHDCOAPPGJM-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 639.99, ALogP 5.23, HBA 8, HBD 1, PSA 113.32, QED 0.29
Compound (SMILES): CC(=N/O)/C(C)=C/c1ccc(Cl)cc1
InChIKey: MHTJEUOFLVQMCL-UFVXJIOISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at recombinant human TRPA1 expressed in HEK293F cells assessed as reduction in AITC-induced increase in intracellular Ca2+ level by FLIPR-based Ca2+ assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
InChIKey: RFMZJENISZZJMU-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc(OC)nc(O[C@@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-IBGZPJMESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to ETA receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2F)cc2c1N(C(=O)OC1CCN(CC(F)(F)C(F)(F)F)CC1)CC2
InChIKey: NEQWENRXWHYJOK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 702.6, ALogP 5.93, HBA 6, HBD 1, PSA 99.26, QED 0.36
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN(C)CCO)s3)c2cc1OC
InChIKey: KUXYFCYXAKPCSI-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.65, ALogP 5.28, HBA 8, HBD 2, PSA 79.74, QED 0.31
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4
InChIKey: JZLFYMHIISZQCZ-FYTWVXJKSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.54, ALogP 4.06, HBA 7, HBD 3, PSA 89.68, QED 0.35
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C#N)s3)c2cc1OC
InChIKey: RHTSSDWPIZLUPB-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.53, ALogP 5.73, HBA 7, HBD 1, PSA 80.06, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(C)(=O)=O)c2)s1
InChIKey: MDMKMVJXLJMUHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate and ATP addition and measured after 20 mins by biotinylated-PIP3 based alphascreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.85, ALogP 2.5, HBA 6, HBD 2, PSA 101.05, QED 0.82
Compound (SMILES): CCN(CC)Cc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
InChIKey: XWFFDJRJWMOLAE-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.67, ALogP 6.7, HBA 7, HBD 1, PSA 59.51, QED 0.27
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CO)s3)c2cc1OC
InChIKey: SLESDGIEXRLSFP-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.55, ALogP 5.35, HBA 7, HBD 2, PSA 76.5, QED 0.41
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4S(=O)(=O)N(C)C)s3)c2cc1OC
InChIKey: FFIXRNZIVOQDFG-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 512.66, ALogP 5.11, HBA 8, HBD 1, PSA 93.65, QED 0.35
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(Br)c3)c2cc1OC
InChIKey: KIXWDXQPIGKRDE-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.29, ALogP 4.89, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(Cl)cc2F)cc2c1N(c1ncc(-c3ccc(C(F)(F)F)cc3)cn1)CC2
InChIKey: VKDFXXAYLNRRSN-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 650.03, ALogP 6.72, HBA 6, HBD 1, PSA 95.5, QED 0.23
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCCO)s3)c2cc1OC
InChIKey: SIGRESZFTSJMOA-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.62, ALogP 4.94, HBA 8, HBD 3, PSA 88.53, QED 0.28
Compound (SMILES): CC(C)NC(=O)N1CCC(NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): COCCNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
InChIKey: VZMHUVYOYVZVIQ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.65, ALogP 5.59, HBA 8, HBD 2, PSA 77.53, QED 0.26
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2c(F)cc(Cl)cc2F)cc2c1N(C(=O)OC1CCN(CC(F)(F)C(F)(F)F)CC1)CC2
InChIKey: NGAXPTZGBLONRL-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 687.03, ALogP 5.71, HBA 6, HBD 1, PSA 99.26, QED 0.38
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: WPAZNSMKBNCYBB-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.44, ALogP 5.58, HBA 4, HBD 1, PSA 43.38, QED 0.51
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3noc(C)n3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21
InChIKey: MVIXSPFFCUNNHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 556.07, ALogP 6.04, HBA 9, HBD 1, PSA 101.97, QED 0.27
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ncc45)c3)cc2C(F)(F)F)CC1
InChIKey: XLFJEGWLJGWRSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 539.56, ALogP 4.86, HBA 7, HBD 2, PSA 99.27, QED 0.35
Compound (SMILES): CC(C)(CCc1nn[nH]n1)c1ccc(C(=O)Nc2cn3cc(C(F)(F)F)ccc3n2)cc1
InChIKey: WZKOAELVAYZWBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.43, ALogP 4.03, HBA 6, HBD 2, PSA 100.86, QED 0.47
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC)ncn4)c3)cc2C(F)(F)F)CC1
InChIKey: FCNPQYHKUYSELK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.58, ALogP 5.03, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): COc1c(/C=C/c2cc(C(=O)Nc3cccc(C(C)(C)C#N)c3)ccc2C)cnc2[nH]ccc12
InChIKey: CYCZSOQHBKKPCR-ZHACJKMWSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 450.54, ALogP 6.1, HBA 4, HBD 2, PSA 90.8, QED 0.37
Compound (SMILES): COc1c(CCc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIKey: WKKRGQXAOQBWDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 533.55, ALogP 6.43, HBA 5, HBD 2, PSA 84.83, QED 0.25
Compound (SMILES): CC(C)(CCc1nn[nH]n1)c1ccc(C(=O)Nc2cn3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: GBGGIMLSIAMNIU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.52, ALogP 4.07, HBA 7, HBD 2, PSA 113.75, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(NC)n4)c3)cc2C(F)(F)F)CC1
InChIKey: JIOOBLLPEPCAAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.58, ALogP 5.03, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: NEXZHNDSVAUZAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: PPCIDOUXWYIBPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 579.67, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.25
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: RWNAOXLCVXJMGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 552.6, ALogP 5.78, HBA 6, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: RPDGGTQIKZCYAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.56, ALogP 5.76, HBA 5, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: MHQXLXWGKQJHKC-BQYQJAHWSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.62, ALogP 6.15, HBA 5, HBD 2, PSA 73.49, QED 0.27
Compound (SMILES): CNc1cc(Oc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIKey: AEDVVBUJBUGSKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.47, ALogP 5.38, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: NNEJCBWOFHOVOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 565.64, ALogP 5.77, HBA 5, HBD 2, PSA 73.49, QED 0.27
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(OCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: PCFQERXLBAHWRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 581.64, ALogP 5.87, HBA 6, HBD 2, PSA 82.72, QED 0.26
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: VRQUVHJCYIYPBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.47, ALogP 6.43, HBA 5, HBD 2, PSA 84.83, QED 0.3
Compound (SMILES): CCN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: WIEIWEIYUCWIAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.62, ALogP 4.09, HBA 6, HBD 1, PSA 82.84, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: KIKWQMYBPTZHDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 565.64, ALogP 5.77, HBA 5, HBD 2, PSA 73.49, QED 0.27
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(OC)c(Oc4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: OLKMNKWCYPTDSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 554.57, ALogP 5.17, HBA 7, HBD 2, PSA 95.61, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1ncnc2[nH]ccc12
InChIKey: OFGWSAWNQPAURN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 510.52, ALogP 5.08, HBA 6, HBD 2, PSA 86.38, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(C(=O)NC)c4)c3)cc2C(F)(F)F)CC1
InChIKey: LDOZZFMVGLMIQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.6, ALogP 4.95, HBA 6, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): COc1c(/C=C/c2cc(C(=O)Nc3ccc(CN4CCC(N(C)C)C4)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIKey: OWHLXTINLAVFEZ-BQYQJAHWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 577.65, ALogP 6.46, HBA 5, HBD 2, PSA 73.49, QED 0.25
Compound (SMILES): COc1c(/C=C/c2cc(C(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIKey: BXNTUCKXFWOYEG-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 564.61, ALogP 6.79, HBA 5, HBD 2, PSA 79.48, QED 0.26
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: ASCPSRDSSMPJDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.57, ALogP 5.47, HBA 6, HBD 2, PSA 86.38, QED 0.32
Compound (SMILES): CC(C)(C(=O)N1CCNCC1)c1ccc(C(=O)Nc2cn3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FXJXWMHTTPOMGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.56, ALogP 3.36, HBA 6, HBD 2, PSA 91.63, QED 0.47