lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: JDIMGRPZJITPCE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.44, ALogP 3.28, HBA 7, HBD 2, PSA 135.48, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cccc(N)c3C2=O)c1
InChIKey: PYROYKMLMOAWKC-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.52, ALogP 3.57, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cc(N)ccc3C2=O)c1
InChIKey: ARKVONJYFHCBAV-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.52, ALogP 3.57, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1
InChIKey: BOXBWUSFXFNAAI-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.52, ALogP 3.57, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): Nc1cccc2c1C(=O)C(NS(=O)(=O)c1ccccc1)=C(Nc1ccccc1)C2=O
InChIKey: LODIBHGDJZXGQX-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.46, ALogP 2.95, HBA 6, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): CC[C@](O)([C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5)C(C)(C)C
InChIKey: GGVDQPNQFCSAQQ-DKMGXXMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IUSZCRDELGBLII-JTTXIWGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 487.64, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QYHVPWDIPSDDCT-QDVRVZIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.61, ALogP 4.35, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC[C@@](O)(c1ccccc1)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: GFFDOSHSNIMJQO-JGSIVOCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.67, ALogP 4.91, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QYHVPWDIPSDDCT-RNOORVPFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 473.61, ALogP 4.35, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KLULJLHFQXPFIW-QDVRVZIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 471.6, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): Cl.c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3o2)c1
InChIKey: ZWCUBSOPHPGVRD-UTONKHPSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocytes by voltage clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1.Cl
InChIKey: GYVJDAOHVCIKJN-XFULWGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell voltage clamp assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: ZCSQLTMELGWEIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: APPIOIDSLGCBAD-BLSNBFPRSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using GPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 393.32, ALogP 2.19, HBA 5, HBD 4, PSA 145.77, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C\Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: APPIOIDSLGCBAD-ZYBMAYOESA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using GPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.32, ALogP 2.19, HBA 5, HBD 4, PSA 145.77, QED 0.37
Compound (SMILES): CC(C)=CCC[C@@]1(C)O[C@@H]1Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: LBSZAZUSOWBEMM-LKHPJOBMSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using GPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 409.32, ALogP 1.41, HBA 6, HBD 4, PSA 158.3, QED 0.27
Compound (SMILES): CC(C)=CCC[C@]1(C)O[C@@H]1Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: LBSZAZUSOWBEMM-WVNAYLIBSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using GPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 409.32, ALogP 1.41, HBA 6, HBD 4, PSA 158.3, QED 0.27
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc(-n3nccn3)c2)n1
InChIKey: NTTIWAXCPUSMSY-JKSUJKDBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.48, ALogP 2.32, HBA 9, HBD 4, PSA 139.43, QED 0.39
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: JZLUCFJMWJDRIK-UONOGXRCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: ZTMATBOBWAXBCV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 403.49, ALogP 3.53, HBA 6, HBD 5, PSA 124.51, QED 0.35
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: KDXHNAAPPFDXHV-UONOGXRCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 423.91, ALogP 3.88, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1ccc2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)c21
InChIKey: ZOWLYZDDVZVMPV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.24, HBA 7, HBD 4, PSA 113.65, QED 0.42
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KLULJLHFQXPFIW-RNOORVPFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in Hartley guinea pig brain membranes after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.6, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CC[C@@](O)(c1ccccc1)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: GVBLCFZJLSNDQD-JGSIVOCFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-N/OFQ from human nociceptin opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 499.65, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CC[C@](O)([C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5)C(C)(C)C
InChIKey: DCOQKCYIWZVJMA-DKMGXXMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MCJYXNRYAYCDAR-PPMCTTEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 501.67, ALogP 4.83, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cc(C)cc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JMCOUXKMURIBCQ-VTRXWXBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 515.69, ALogP 5.14, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZVZIAWYLQBHCMQ-HETHIKCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 493.67, ALogP 4.59, HBA 6, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccncc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: XEBPZHOPFBWRJR-GVOMISRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 488.63, ALogP 3.92, HBA 6, HBD 2, PSA 75.05, QED 0.66
Compound (SMILES): Oc1ccc2[nH]cc(CCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: MRARYZFWVQTTTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells after 30 mins by radioligand displacement assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.42, ALogP 3.24, HBA 3, HBD 2, PSA 42.5, QED 0.78
Compound (SMILES): Oc1ccc2[nH]cc(CCN3CCN(c4cccc5ccccc45)CC3)c2c1
InChIKey: LGZBUKYZDPMWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells after 30 mins by radioligand displacement assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 371.48, ALogP 4.39, HBA 3, HBD 2, PSA 42.5, QED 0.56
Compound (SMILES): CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: DJAHTVFQLSUHKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells after 30 mins by radioligand displacement assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.46, ALogP 3.04, HBA 4, HBD 1, PSA 29.95, QED 0.88
Compound (SMILES): CN(CCCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: ONEQFEKVBZHFKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.48, ALogP 3.43, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CN(C(=O)CCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1.Cl
InChIKey: QDZASJHLCZFYMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells after 30 mins by radioligand displacement assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 431.58, ALogP 4.89, HBA 4, HBD 1, PSA 47.02, QED 0.52
Compound (SMILES): NC(=O)COc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1
InChIKey: SFYXCISZCOXLBJ-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.39, ALogP 0.84, HBA 6, HBD 2, PSA 109.93, QED 0.58
Compound (SMILES): NC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: LNUUVOYTGLGONO-YHYXMXQVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 352.39, ALogP 0.84, HBA 6, HBD 2, PSA 109.93, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC(N)=O
InChIKey: HKBMXHMSCHIABN-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 382.42, ALogP 0.85, HBA 7, HBD 2, PSA 119.16, QED 0.53
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCC(N)=O
InChIKey: WGUSCXGABHOPHZ-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.42, ALogP 0.85, HBA 7, HBD 2, PSA 119.16, QED 0.53
Compound (SMILES): CN1c2ccc(OCc3ccccc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: NKKITZOSLYEBJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.49, ALogP 4.89, HBA 3, HBD 1, PSA 48.57, QED 0.52
Compound (SMILES): CN1c2ccc(O)cc2CN2CCc3c([nH]c4ccccc34)C21
InChIKey: JLCQVELPUQUIRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 3.38, HBA 3, HBD 2, PSA 42.5, QED 0.67
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: SFIBKJIWAVKWLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.42, HBA 4, HBD 2, PSA 77.67, QED 0.7
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: GVGRPDDJVVCUSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.2, HBA 4, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): CCCCCCCOC(=O)Nc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: RZWHNKWMQCLFSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.83, HBA 4, HBD 2, PSA 77.67, QED 0.43
Compound (SMILES): CN1c2ccc(OC(=O)NCc3ccccc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: XBXZZFHJOIRRPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.6, HBA 4, HBD 2, PSA 77.67, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCc4c([nH]c5ccccc45)C2N3C)cc1
InChIKey: GWXGGMQMEHCZJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.57, ALogP 6.05, HBA 4, HBD 2, PSA 77.67, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCc4c([nH]c5ccccc45)C2N3C)c1
InChIKey: OFNNLVIKOBPZPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 4.93, HBA 5, HBD 2, PSA 86.9, QED 0.45
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: DYFMOUXCERYGJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.71
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: QWMLKUNOQCZIKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.56, HBA 4, HBD 2, PSA 60.6, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: HKHKOTPYNYYBTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 5.73, HBA 4, HBD 2, PSA 60.6, QED 0.45
Compound (SMILES): CN1c2ccc(OC(=O)NCc3ccccc3)cc2CN2CCc3c([nH]c4ccccc34)C21
InChIKey: HHHJRHGRLBSYRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.96, HBA 4, HBD 2, PSA 60.6, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)C2N3C)cc1
InChIKey: RJRXXGIZPLYCKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 6.41, HBA 4, HBD 2, PSA 60.6, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)C2N3C)c1
InChIKey: QIWBJLBDULQJET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 2, PSA 69.83, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-CYFREDJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-YADARESESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-LIVGCHIRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN([C@@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-CDGYUGKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCc4ccccc43)CC2)c2ccccc21
InChIKey: AJLIYNOOTFOYSN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 374.53, ALogP 5.07, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCc4ccccc4C3)CC2)c2ccccc21
InChIKey: PEUSKIKGDTWFQX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 374.53, ALogP 4.55, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCC1C(=O)N(C2CCN(Cc3cccc4[nH]ccc34)CC2)c2ccccc21
InChIKey: IHHKRBWQSBPVHH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 373.5, ALogP 4.67, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): CCC1C(=O)N(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: HXLPOWDEWXIQLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 438.62, ALogP 6.21, HBA 2, HBD 0, PSA 23.55, QED 0.44
Compound (SMILES): CCC1C(=O)N(C2CCN(C(C)CC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: GUACBINATKIUOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 452.64, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCc3ccccc3)CC2)c2ccccc21
InChIKey: DXLZFZXCXBEHHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 362.52, ALogP 4.62, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GFNNCQAQIGNTNV-DHZHZOJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.5, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCCc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: ATGGZTWGPMWHPU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cell membranes after 60 mins
Measurement: Ki = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 452.64, ALogP 6.68, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OCC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: KFCMATFTBPQDTR-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to fluorescein-EGR-labeled human factor-11a by fluorescence spectroscopic analysis
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 592.58, ALogP 5.01, HBA 12, HBD 1, PSA 170.17, QED 0.17
Compound (SMILES): Nc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: XWTUEVWCDCVKJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.64
Compound (SMILES): Nc1ncnc2ccc(-c3ccccc3)cc12
InChIKey: KLSNPRMSQXGJND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N)c2c1
InChIKey: CUSAKFRCIPMPMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: HAFNABUNLVCDOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using 5-FAM-LGRDKYKTLRQIRQ-COOH as substrate by Z'-LYTE assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N)c3c2)cc1
InChIKey: BKRIZBHKSBTPET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: ZCFWCGFNEWHTRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 246.27, ALogP 2.75, HBA 4, HBD 1, PSA 75.59, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2ccc3ncnc(N)c3c2)cc1
InChIKey: KTKDOVXJHXOAOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 246.27, ALogP 2.75, HBA 4, HBD 1, PSA 75.59, QED 0.72
Compound (SMILES): Nc1cc(-c2ccc3ncnc(N)c3c2)ccc1F
InChIKey: RXHYLPRJWFWOPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 254.27, ALogP 2.6, HBA 4, HBD 2, PSA 77.82, QED 0.65
Compound (SMILES): Nc1ccc(F)c(-c2ccc3ncnc(N)c3c2)c1
InChIKey: QJZVASMOYAVXOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 254.27, ALogP 2.6, HBA 4, HBD 2, PSA 77.82, QED 0.65
Compound (SMILES): Nc1cc(F)cc(-c2ccc3ncnc(N)c3c2)c1
InChIKey: HJYHRWWDRGRZGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 254.27, ALogP 2.6, HBA 4, HBD 2, PSA 77.82, QED 0.65
Compound (SMILES): Nc1ncnc2ccc(-c3cccc(F)c3)cc12
InChIKey: MXJWENZEPDIULQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 239.25, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3ccccc3F)cc12
InChIKey: QXLQLLGENXRQOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 239.25, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3cccc(Cl)c3)cc12
InChIKey: NFVSMRPXCHVTAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 255.71, ALogP 3.53, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Nc1ncnc2ccc(-c3cc(F)cc(F)c3)cc12
InChIKey: NWCQTJHYVPEQAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 257.24, ALogP 3.16, HBA 3, HBD 1, PSA 51.8, QED 0.73