lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ZHGLJJSISHRVHL-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal His6-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction in autophosphorylation preincubated for 15 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 543.03, ALogP 5.54, HBA 8, HBD 2, PSA 112.4, QED 0.25
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2cc(F)cc(F)c2)n1
InChIKey: BLEFZAYSCVLWDL-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.31, ALogP 3.01, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YKCYOSYZVIDJSI-UNHORJANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) by Glo sensor assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1003.17
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@H](C2)N(C)CC[C@]341
InChIKey: OROGSEYTTFOCAN-KIHUKQFUSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: DNUWKYBPCFUDDK-DYQOJKGJSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1618.96
Compound (SMILES): CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@@]2(O)[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: DMLQNGTVSVONJR-JBSZFOKHSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.47, ALogP -1.92, HBA 10, HBD 6, PSA 169.38, QED 0.27
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FYSKZKQBTVLYEQ-FSLKYBNLSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1188.4
Compound (SMILES): N[C@H]1CC[C@H](S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc(C4CC4)on2)C3)CC1
InChIKey: JYZQPJRVTADXNE-BSBCAUIJSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of EHMT1 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 1.88, HBA 6, HBD 2, PSA 118.53, QED 0.75
Compound (SMILES): O=C(c1ccccc1Cl)c1n[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: FQADRNAKESOLCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using 5-FAM-AhxKKRNRRLSVA-amide as substrate incubated for 90 mins by caliper off-chip mobility shift assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 406.88, ALogP 3.63, HBA 6, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: QMYJCXRORUYBJP-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of N-terminal FLAG-tagged full-length mouse 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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 654.02, ALogP 5.54, HBA 8, HBD 1, PSA 113.32, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(F)cc1C(=O)N2C
InChIKey: LOYSOCNFHOPWJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.54, ALogP 3.48, HBA 8, HBD 1, PSA 77.07, QED 0.61
Compound (SMILES): COc1cc(NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: XJNDWYLNOREHCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.54, ALogP 3.56, HBA 8, HBD 2, PSA 85.86, QED 0.57
Compound (SMILES): COc1cc2ccnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: FNACUJHHYQOZMJ-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using biotin-aminohexyl-AEEEEYFELVAKKK as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 20 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 5.58, HBA 4, HBD 1, PSA 43.38, QED 0.51
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 ABL1 T315I mutant (229 to 499 residues) 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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.48, ALogP 4.05, HBA 6, HBD 3, PSA 110.17, QED 0.55
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 PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Binding affinity to PAK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.98, ALogP 5.2, HBA 4, HBD 2, PSA 59.97, QED 0.65
Compound (SMILES): CN1CCC(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)CC1
InChIKey: LIVCKQXPLPAUPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
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 ABL1 T315I mutant (229 to 499 residues) 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 = 17 nM (pChEMBL 7.769999980926514)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Displacement of [125I]endhothelin-3 from ETB receptor in porcine Cerebellum Membrane at 25 degC incubated for 3 hrs by radioligand competition binding assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using biotin-aminohexyl-AEEEEYFELVAKKK as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 20 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 ABL1 T315I mutant (229 to 499 residues) 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 = 711 nM (pChEMBL 6.150000095367432)
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: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 349.4, ALogP 2.21, HBA 6, HBD 2, PSA 90.04, QED 0.75
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to ETB receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 928.04, ALogP 0.8, HBA 11, HBD 9, PSA 288.54, QED 0.1
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: OXSKLFUMHBJZNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.79, ALogP 4.75, HBA 9, HBD 1, PSA 97.38, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(C)ccc1C(=O)N2C
InChIKey: CYQIJHLSMVMBKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
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), Mus musculus
UniProt: Q80W94
Assay: Inhibition of N-terminal FLAG-tagged full-length mouse 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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 655.01, ALogP 4.85, HBA 8, HBD 2, PSA 125.35, QED 0.28
Compound (SMILES): COc1cc2nc(N(C)C)nc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: CSJFZZZYQHCGFN-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using biotin-aminohexyl-AEEEEYFELVAKKK as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 20 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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(-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 wild-type KRAS 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 = 550 nM (pChEMBL 6.260000228881836)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using biotin-aminohexyl-AEEEEYFELVAKKK as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 20 mins by FRET assay
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): 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), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293F cells assessed as reduction in AITC-induced increase in intracellular Ca2+ level by FLIPR-based Ca2+ assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): COc1cc(OC)nc(O[C@@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-IBGZPJMESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to ETB receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha 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 = 10 nM (pChEMBL 8)
Descriptors: MW 360.85, ALogP 2.5, HBA 6, HBD 2, PSA 101.05, QED 0.82
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(Br)c3)c2cc1OC
InChIKey: KIXWDXQPIGKRDE-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using biotin-aminohexyl-AEEEEYFELVAKKK as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 20 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.29, ALogP 4.89, HBA 5, HBD 1, PSA 56.27, QED 0.66
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 PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Binding affinity to PAK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
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 PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 539.56, ALogP 4.86, HBA 7, HBD 2, PSA 99.27, QED 0.35
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
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: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 533.55, ALogP 6.43, HBA 5, HBD 2, PSA 84.83, QED 0.25
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 528.58, ALogP 5.03, HBA 7, HBD 2, PSA 82.62, QED 0.42
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.56, ALogP 5.76, HBA 5, HBD 2, PSA 73.49, QED 0.32
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 > 1110 nM (pChEMBL 5.954999923706055)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.47, ALogP 6.43, HBA 5, HBD 2, PSA 84.83, QED 0.3
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
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: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 577.65, ALogP 6.46, HBA 5, HBD 2, PSA 73.49, QED 0.25
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 538.57, ALogP 5.47, HBA 6, HBD 2, PSA 86.38, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: AMHWQBGAKJESFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 609.65, ALogP 6.16, HBA 8, HBD 1, PSA 89.05, QED 0.24
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: UMBFDGUGXMOMHX-BQYQJAHWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of ZC1/HGK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 577.65, ALogP 6.46, HBA 5, HBD 2, PSA 73.49, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIKey: NIVNUJQVBHZNPS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 583.69, ALogP 5.78, HBA 5, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): Cl.Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
InChIKey: QBLGBXYDINNUFE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of human GRK3 in the presence of ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c(F)c1
InChIKey: KSNBMZBSOKMXBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 601.68, ALogP 5.92, HBA 5, HBD 3, PSA 107.19, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)NC1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
InChIKey: JBWLQGDQPQQPOJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 583.69, ALogP 5.78, HBA 5, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIKey: CFBHICUXQWKPLV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 662.59, ALogP 6.54, HBA 5, HBD 3, PSA 107.19, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc2c(c1)n(C1CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC1)c(=O)n2C
InChIKey: MWKMTMXSHNUORJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 610.72, ALogP 5.87, HBA 7, HBD 2, PSA 105.02, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)ccc1Cl
InChIKey: LRGXTKXODXMFAS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 633.15, ALogP 6.82, HBA 5, HBD 4, PSA 119.22, QED 0.14
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)Cl)c4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: XJPIRGSNEBMRTI-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xl (unknown origin) assessed as dissociation constant incubated for 1 hrs by TR-FRET assay
Measurement: Ki = 0.463 nM (pChEMBL 9.329999923706055)
Descriptors: MW 991.09, ALogP 9.1, HBA 11, HBD 2, PSA 128.36, QED 0.08
Compound (SMILES): Cc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)cc3)nc12
InChIKey: OFXLDXQJVJZUIS-RUZDIDTESA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) in presence of ATP
Measurement: IC50 = 7367 nM (pChEMBL 5.130000114440918)
Descriptors: MW 482.58, ALogP 4.69, HBA 6, HBD 2, PSA 99.65, QED 0.36
Compound (SMILES): CCCc1cc(C)n(C)c(=O)c1CN(C)C(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: IFSQHIRDVVFJSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 597.81, ALogP 5.44, HBA 8, HBD 0, PSA 79.5, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)cc1
InChIKey: ATOPRMWPARCXGA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 583.69, ALogP 5.78, HBA 5, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)Nc1cccc2cnccc12
InChIKey: QHCIQFMNJUEKFJ-NSCUHMNNSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (1326 to 2527 residues) (unknown origin) using peptide as substrate incubated for 15 mins in presence of ATP by immunoblotting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 3.55, HBA 4, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(C2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)cc1
InChIKey: UTCANENLERUEGW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.67, ALogP 6.76, HBA 4, HBD 2, PSA 78.09, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(CNC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIKey: JEKCWZJROOKWAJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 569.71, ALogP 6.14, HBA 5, HBD 3, PSA 90.12, QED 0.19
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ZCSUZSPITGQRCI-RMKNXTFCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 653.79, ALogP 5.79, HBA 7, HBD 3, PSA 119.12, QED 0.17
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)C2C=CC(F)=CC21
InChIKey: VXYZCOCRVAQWBG-VCANKDNSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to recombinant ALK (unknown origin) assessed as inhibition constant in presence of ATP by microfluidic mobility shift assay
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 408.44, ALogP 2.33, HBA 7, HBD 1, PSA 110.06, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2C1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
InChIKey: APCSTSDFTPTBCD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 631.14, ALogP 6.52, HBA 6, HBD 3, PSA 115.88, QED 0.17
Compound (SMILES): CNC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: KEJPESDCHUPRQN-UHFFFAOYSA-N
Target: Centromere protein E (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8P0P634
Assay: Binding affinity to wild-type dog CENP-E assessed as inhibition constant
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 478.98, ALogP 4.45, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)s1
InChIKey: HPNFXAQTRASOEA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition constant
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 589.72, ALogP 5.84, HBA 6, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): Cl.Cl.O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: YOIRMHLOUIBBDG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (1326 to 2527 residues) (unknown origin) using peptide as substrate incubated for 15 mins in presence of ATP by immunoblotting analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): NC(=O)C(CCCN=C(N)CCl)NC(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Selectivity interaction (Enzymatic assay) EUB0002538aAD PADI3
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.79, ALogP 0.65, HBA 3, HBD 3, PSA 110.57, QED 0.28
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C1CC2CCC1C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: UKWNWTBRKZUHGX-GKUWNYOMSA-N
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Selectivity interaction (SPR) EUB0001090a CBX4
Measurement: Kd = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 847.11, ALogP 3.79, HBA 9, HBD 6, PSA 195.27, QED 0.08
Compound (SMILES): CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.O=C(O)C(F)(F)F
InChIKey: GAOCLDPTFLDJIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Selectivity interaction (BromoELECT recombinant protein binding assay (DiscoverX)) EUB0002253aAD BRD1
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 642.78, ALogP 5, HBA 11, HBD 1, PSA 122.49, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MXGJLIBJKIIQSF-FPXQBCRKSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 500.55, ALogP -0.81, HBA 7, HBD 6, PSA 208.07, QED 0.15
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002529a CTSL
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): Cl.N=C(N)NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1
InChIKey: JTEXNYIOROVPIR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Selectivity interaction (Panel of neurotransmitter receptors, receptors, ion channels/regulatory sites) EUB0002781aCl OPRD1
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 320.36, ALogP 1.92, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: FZPZIBBKUWOBTJ-CPQMNCBCSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Affinity Biochemical interaction: (inhibition of methylation activity, scintillation proximity assay utilizing [3 H]-SAM with specific product capture of biotin-tagged peptides on streptavidin SPA beads) EUB0002243aAD SMYD3
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.52, ALogP -1.92, HBA 12, HBD 5, PSA 189.11, QED 0.25
Compound (SMILES): COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
InChIKey: NLZNSSWGRVBWIX-KRCBVYEFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Selectivity interaction (Eurofins (enzymatic assay)) EUB0002202a CASP8
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 763.78, ALogP 1.48, HBA 11, HBD 6, PSA 239.77, QED 0.06
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC.Cl
InChIKey: GSCGQHXDHYVKOL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Selectivity interaction (Patch-clamp recording assay) EUB0002673aCl P2RX3
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.51, ALogP 2.72, HBA 6, HBD 1, PSA 69.26, QED 0.62
Compound (SMILES): CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.Cl.O.O.O
InChIKey: FBCDRHDULQYRTB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Affinity Biochemical interaction: (scintillation proximity assay, inhibition of radiolabelled [3H]cGMP substrate hydrolysis) EUB0002760aClOH PDE5A
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F
InChIKey: DRJDTCBFGGHFNF-OTQRSQIRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002177aAD CASP8
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.52, ALogP -2.09, HBA 8, HBD 7, PSA 228.3, QED 0.11
Compound (SMILES): CCc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cs1
InChIKey: SFJMSVZOYBETDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 3.02, HBA 4, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): O=c1cc(CNCCSc2cn[nH]n2)[nH]c2ccc(F)cc12
InChIKey: PPOSOJNNHGJJNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 1.67, HBA 5, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): Cc1n[nH]c(C)c1CCCNCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: HAWQMYOZAVJAAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.73, HBA 3, HBD 3, PSA 73.57, QED 0.61
Compound (SMILES): CCn1nc(C)c(CCNCc2cc(=O)c3cc(C)ccc3[nH]2)c1C
InChIKey: CKNIPJNENKCPJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3, HBA 4, HBD 2, PSA 62.71, QED 0.68
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4)n3)ccc2N1
InChIKey: HOEAQQRLTIBABU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.36, ALogP 3.74, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): Cc1csc(CCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIKey: HWQOQIALQACUAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 3.15, HBA 4, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): O=c1cc(CN[C@@H]2CCSC2)[nH]c2ccc(F)cc12
InChIKey: CNXZDISIXGFELC-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.35, ALogP 2.26, HBA 3, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(NS(C)(=O)=O)c2)ncn1
InChIKey: GZMVECPBSUHMMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 9242 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.43, ALogP 3.27, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): O=c1cc(CNC[C@@H](O)c2ccccn2)[nH]c2ccc(F)cc12
InChIKey: XPQVYTXPTFPIAL-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.33, ALogP 1.89, HBA 4, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CN(CCCc1nccn1C)Cc1cc(O)c2cccc(Cl)c2n1
InChIKey: IGZBCMTWIQCPEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.39, HBA 5, HBD 1, PSA 54.18, QED 0.74
Compound (SMILES): O=c1cc(CNC[C@H]2CCOC2)[nH]c2c(F)cccc12
InChIKey: YFAAPKMRVXJMFA-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.31, ALogP 1.79, HBA 3, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): Cc1ccsc1CN(C)Cc1cc(=O)n2ccccc2n1
InChIKey: BYXSNRPLLXTCPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 2.7, HBA 5, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(CNCc3csc(-c4ncccn4)n3)cc(=O)c2c1
InChIKey: YRFQRYQACAEBQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 3.04, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CCCn1cc(CNCc2cc(=O)c3cc(F)ccc3[nH]2)cn1
InChIKey: RWKYKCYWFWUSJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 2, PSA 62.71, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(CNCCc3c(C)n[nH]c3C)cc(=O)c2c1
InChIKey: NMNIUXGVSQAXHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.51, HBA 3, HBD 3, PSA 73.57, QED 0.63
Compound (SMILES): Cc1ccc2nc(CN[C@H](c3cccs3)C3CC3)cc(=O)n2c1
InChIKey: SBZZZUGGGYMLIG-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.44, ALogP 3.31, HBA 5, HBD 1, PSA 46.4, QED 0.78