lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: OKLLUVVXZACUCT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 3.58, HBA 5, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CC(O)Cc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: VLWGMOFMMFNIPC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 2.55, HBA 6, HBD 4, PSA 112.74, QED 0.44
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4cn[nH]c4c3)ccn2)CC1
InChIKey: XXDMBGGCFFWPIG-DDLDZWDOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.59, ALogP 4.79, HBA 4, HBD 3, PSA 96.69, QED 0.37
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(O)n[nH]c4c3)ccn2)CC1
InChIKey: WCSUTCOGWPMZMS-NMUBWLRRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1
InChIKey: ZKJDQAIHHSXKCI-YYSPQECZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 469.59, ALogP 4.64, HBA 6, HBD 3, PSA 120.06, QED 0.36
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1
InChIKey: ZKJDQAIHHSXKCI-RLSLOFABSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 469.59, ALogP 4.64, HBA 6, HBD 3, PSA 120.06, QED 0.36
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(N)ncnc4c3)ccn2)CC1
InChIKey: BNGGVCGQNQVLHL-DDLDZWDOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 480.62, ALogP 4.44, HBA 6, HBD 3, PSA 119.81, QED 0.36
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(N)nccc4c3)ccn2)CC1
InChIKey: YHBYIZOJHOTIDH-TUNMPCEVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.63, ALogP 5.04, HBA 5, HBD 3, PSA 106.92, QED 0.34
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4[nH]nc(N)c4c3)ccn2)CC1
InChIKey: FBKNXSIEOAYNBP-NMUBWLRRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4[nH]ncc4c3)ccn2)CC1
InChIKey: AFPIJVIYBQQTDZ-DDLDZWDOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.59, ALogP 4.79, HBA 4, HBD 3, PSA 96.69, QED 0.37
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-NMUBWLRRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COc1n[nH]c2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)[C@H]4CC[C@H](CN)CC4)c3)cc12
InChIKey: QFUXZIXCLGQJSR-DDLDZWDOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 483.62, ALogP 4.8, HBA 5, HBD 3, PSA 105.92, QED 0.33
Compound (SMILES): Cn1[nH]c2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)[C@H]4CC[C@H](CN)CC4)c3)cc2c1=O
InChIKey: HZDUYNOJLIIRJV-DDLDZWDOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.62, ALogP 4.09, HBA 5, HBD 3, PSA 105.8, QED 0.37
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(N)c(C(=O)O)c3)ccn2)CC1
InChIKey: QDGJNBPHRLTYBQ-NMUBWLRRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.59, ALogP 4.19, HBA 5, HBD 4, PSA 131.33, QED 0.36
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3cccc(C(=O)O)c3)ccn2)CC1
InChIKey: XZIILHZNLMAELT-YOQWSDCESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 457.57, ALogP 4.61, HBA 4, HBD 3, PSA 105.31, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(N)cc3)ccn2)CC1
InChIKey: ONUKKSGYYNTYEV-BOVDQACMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 428.58, ALogP 4.5, HBA 4, HBD 3, PSA 94.03, QED 0.48
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(N)nc3)ccn2)CC1
InChIKey: RUXMKZDVPXGFRG-OPYUEGPBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 429.57, ALogP 3.89, HBA 5, HBD 3, PSA 106.92, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc(C(Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-VMTNWKEESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(-c2cccc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: AJGRXKLDPZVROS-HPJWIMSGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.63, ALogP 5.7, HBA 4, HBD 3, PSA 93.45, QED 0.38
Compound (SMILES): COC(=O)Nc1ccc(-c2cncc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: OQTDBJJQPHPXBD-MYIHVTGJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)ccn2)cc1
InChIKey: QCONZUDVOASIPH-MYIHVTGJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(C(C)(C)C#N)cc1
InChIKey: CGWQAZVDDBHQGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 471.56, ALogP 6.95, HBA 5, HBD 2, PSA 90.7, QED 0.29
Compound (SMILES): Cl.Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: PBXMSYUQJYMMFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.56, ALogP 6.2, HBA 6, HBD 3, PSA 79.1, QED 0.26
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIKey: VBQIXHVNOBJOML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 556.59, ALogP 6.58, HBA 6, HBD 3, PSA 82.18, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIKey: QNXUGCMNSMEJDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 592.65, ALogP 5.99, HBA 7, HBD 3, PSA 99.25, QED 0.22
Compound (SMILES): Cl.O=C(Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1)C(F)(F)F
InChIKey: HWOJLIJMFYOHHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 610.56, ALogP 7.12, HBA 6, HBD 3, PSA 82.18, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIKey: MEFUKBJEQZMAAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 598.67, ALogP 7.61, HBA 6, HBD 3, PSA 82.18, QED 0.19
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(C#N)cc1
InChIKey: YGYRFOSBMREOPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.48, ALogP 6.02, HBA 5, HBD 2, PSA 90.7, QED 0.36
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(C(F)(F)F)cc1
InChIKey: TZKVBWYYOOGIQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.47, ALogP 7.17, HBA 4, HBD 2, PSA 66.91, QED 0.29
Compound (SMILES): COc1cc(Nc2c(NC(C)=O)cnc3ccc(-c4cnc5ccccc5c4)cc23)cc(OC)c1
InChIKey: UBTHMCLCBGTJGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.53, ALogP 6.17, HBA 6, HBD 2, PSA 85.37, QED 0.31
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(C)=O)CC2)c(C(F)(F)F)c1
InChIKey: ZGSZKDYWZISGLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.63, ALogP 6.84, HBA 6, HBD 2, PSA 90.46, QED 0.23
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1cscn1
InChIKey: WPGKCYCVJIWPLF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1ccccc1
InChIKey: LDYHHNWFGXZHDO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.35, ALogP 4.4, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GZOSMCIZMLWJML-MOZXWMAFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 in human adrenal microsomes using [3H]-pregnenolone as substrate incubated for 90 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1cc(C2=NNC(c3ccccc3)C2)ccc1O
InChIKey: BBUDPAODBSFABA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.32, ALogP 2.84, HBA 4, HBD 2, PSA 53.85, QED 0.9
Compound (SMILES): COc1cc(C2=NN(C(=O)c3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: RTBIRNHZSSTSFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 372.42, ALogP 4.39, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): COc1cc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: BYWLVJRVAOJQKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): COc1cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccccc3)C2)ccc1O
InChIKey: AGNSUSGEAURXIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.51, ALogP 4.25, HBA 5, HBD 1, PSA 79.2, QED 0.67
Compound (SMILES): COc1cc(C2=NN(C(=O)Oc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: KQLSQVZEGAIHJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.42, ALogP 4.75, HBA 5, HBD 1, PSA 71.36, QED 0.7
Compound (SMILES): CCOC(=O)N1N=C(c2ccc(O)c(OC)c2)CC1c1ccccc1
InChIKey: QSDDGSNZABYDPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.38, ALogP 3.71, HBA 5, HBD 1, PSA 71.36, QED 0.92
Compound (SMILES): COc1cc(C2=NN(c3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: XFJDXQUNBLNXMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 344.41, ALogP 4.76, HBA 4, HBD 1, PSA 45.06, QED 0.74
Compound (SMILES): COc1cc(C2=NN(C(C)=O)C(c3ccccc3)C2)ccc1O
InChIKey: KLTDIGPOGIZQFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): COc1cc(C2=NN(C(N)=S)C(c3ccccc3)C2)ccc1O
InChIKey: VPKNINFLENOGKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 327.41, ALogP 2.8, HBA 4, HBD 2, PSA 71.08, QED 0.85
Compound (SMILES): COc1cc(C2=NN(C(=N)N)C(c3ccccc3)C2)ccc1O
InChIKey: XOQCOKONYBENGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 310.36, ALogP 2.45, HBA 4, HBD 3, PSA 94.93, QED 0.6
Compound (SMILES): CNc1ncc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)c(CC2CC2)n1
InChIKey: NRAHNTZNUUEGAH-HDJSIYSDSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.46, ALogP 2.64, HBA 7, HBD 3, PSA 95.85, QED 0.73
Compound (SMILES): CNc1ncc(-c2ccnc(N[C@H]3CC[C@H](N)CC3)n2)c(CC2CC2)n1
InChIKey: PMSGHAQGEQGPMJ-HDJSIYSDSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.47, ALogP 2.61, HBA 7, HBD 3, PSA 101.64, QED 0.73
Compound (SMILES): CNc1ncc(-c2ccnc(NC3CCOCC3)n2)c(CC2CC2)n1
InChIKey: TWVRUTVUTWLBQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.43, ALogP 2.52, HBA 7, HBD 2, PSA 84.85, QED 0.84
Compound (SMILES): CNc1ncc(-c2ccnc(NC3CCCCC3)n2)c(CC2CC2)n1
InChIKey: ZPIXKMLZMYJTDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 338.46, ALogP 3.67, HBA 6, HBD 2, PSA 75.62, QED 0.84
Compound (SMILES): CNc1ncc(-c2ccnc(NCCCO)n2)c(CC2CC2)n1
InChIKey: IHRULQONDDTIOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.39, ALogP 1.72, HBA 7, HBD 3, PSA 95.85, QED 0.64
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccccc3)n2)c(CC2CC2)n1
InChIKey: LEIZJNDAZKJPJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 332.41, ALogP 3.67, HBA 6, HBD 2, PSA 75.62, QED 0.72
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccc(OC)cc3)n2)c(CC2CC2)n1
InChIKey: KOANZEZVTIXMGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.44, ALogP 3.68, HBA 7, HBD 2, PSA 84.85, QED 0.66
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cnc4ccccc4c3)n2)c(CC2CC2)n1
InChIKey: GCJHXHBCNCJIPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.46, ALogP 4.22, HBA 7, HBD 2, PSA 88.51, QED 0.52
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: AZNDMXQBVCPJIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 333.4, ALogP 3.07, HBA 7, HBD 2, PSA 88.51, QED 0.72
Compound (SMILES): c1cc(Nc2nccc(-c3cncnc3CC3CC3)n2)ccn1
InChIKey: FEJRPGWNIJMFPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 304.36, ALogP 3.02, HBA 6, HBD 1, PSA 76.48, QED 0.78
Compound (SMILES): COc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: QWQQTJZEYYGOQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.38, ALogP 3.03, HBA 7, HBD 1, PSA 85.71, QED 0.74
Compound (SMILES): c1cc(Nc2nccc(-c3cnc(NC4CCOCC4)nc3CC3CC3)n2)ccn1
InChIKey: SXZBZPMFLLEZAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.49, ALogP 3.62, HBA 8, HBD 2, PSA 97.74, QED 0.62
Compound (SMILES): CC(C)(C)Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: QEXRIOBQGFISMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.48, ALogP 4.24, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): CC(C)(C)CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: ORNLELIBWAZVOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.51, ALogP 4.48, HBA 7, HBD 2, PSA 88.51, QED 0.62
Compound (SMILES): CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XJTIGGCBXFIZJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.48, ALogP 3.21, HBA 8, HBD 3, PSA 108.74, QED 0.54
Compound (SMILES): c1ccc(CNc2ncc(-c3ccnc(Nc4ccncc4)n3)c(CC3CC3)n2)cc1
InChIKey: GRIWQNBAGCYUAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.5, ALogP 4.64, HBA 7, HBD 2, PSA 88.51, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as substrate incubated for 10 mins by luminescence based ATP detection assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIKey: TUKPPSIVXDZORW-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.98, ALogP 3.18, HBA 6, HBD 4, PSA 100.7, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCCc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1
InChIKey: MOSAREMUBHMKIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.99, ALogP 3.69, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCCc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIKey: FFISLEBJBDWQBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.54, ALogP 3.03, HBA 5, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIKey: VCAXIBJZSZWZBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.51, ALogP 2.99, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIKey: ZMOJWHVXEPJUGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 403.49, ALogP 3.12, HBA 5, HBD 3, PSA 80.47, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(N)cc[nH]c3=O)cc2)CC1
InChIKey: MMNRWYHXYIKIBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 327.39, ALogP 0.96, HBA 5, HBD 3, PSA 94.46, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccc4Cl)cc[nH]c3=O)cc2)CC1
InChIKey: FPVOGFVOUBMABC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 437.93, ALogP 3.78, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIKey: ALCAVIPBOMZBAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.93, ALogP 3.78, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1
InChIKey: KAVQLSKBSJOJAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 437.93, ALogP 3.78, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): Cc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: KGMPHIGFGPMSLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 417.51, ALogP 3.43, HBA 5, HBD 3, PSA 80.47, QED 0.59
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: DWKPGVACBGLMCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.51, ALogP 3.13, HBA 6, HBD 3, PSA 89.7, QED 0.55
Compound (SMILES): COc1ccccc1N(C)c1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: WVGOPAGMOGHXMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 2, PSA 80.91, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccn4)cc[nH]c3=O)cc2)CC1
InChIKey: LDIRICACJZEUNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 404.47, ALogP 2.52, HBA 6, HBD 3, PSA 93.36, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccncn4)cc[nH]c3=O)cc2)CC1
InChIKey: ZMDBPJYOYRDINU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.46, ALogP 1.91, HBA 7, HBD 3, PSA 106.25, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccnc(N)n4)cc[nH]c3=O)cc2)CC1
InChIKey: YDOSGCJDQXDSAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.48, ALogP 1.49, HBA 8, HBD 4, PSA 132.27, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccncc4N)cc[nH]c3=O)cc2)CC1
InChIKey: UKKJMFRHPMLFDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.49, ALogP 2.1, HBA 7, HBD 4, PSA 119.38, QED 0.5
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(N)=O
InChIKey: NTSMYTABXGQELU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 688 nM (pChEMBL 6.1620001792907715)
Descriptors: MW 259.27, ALogP 1.23, HBA 4, HBD 3, PSA 97.21, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIKey: SXHAJJSUWPCOGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.99, ALogP 3.69, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1c(NCCc2cccc(Cl)c2)cc[nH]c1=O
InChIKey: HWWXIZUVQNCATG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 367.84, ALogP 3.94, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CN(C)c1ccc(NC(=O)c2c(NCCc3cccc(Cl)c3)cc[nH]c2=O)cc1
InChIKey: JUOKRSVRPCWHDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.91, ALogP 4, HBA 4, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1-c1nc2c(C(C)C)cccc2[nH]1
InChIKey: QKOJPEXCCASSHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.44, ALogP 4.79, HBA 4, HBD 3, PSA 82.8, QED 0.47
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccccc3)c3ccccc23)cc1
InChIKey: MHWXAMSSPGZOIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 341.41, ALogP 4.97, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccc(Cc2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: BXMLQWNGBUZEGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.41, ALogP 5.99, HBA 4, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): Cc1nc(-c2ccccc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: VSNIXNDNLLSUIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 381.45, ALogP 4.65, HBA 5, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): Cc1nc(-c2ccsc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: MYTUSWJUIZROPQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.48, ALogP 4.71, HBA 6, HBD 1, PSA 68.65, QED 0.66
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: DBUAWIKRKBNZMC-MQEJUTFJSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Binding affinity to N-terminal His6-tagged human CBX6 (8 to 65 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1500.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: PEVAWROSZSGFCN-CKTDPEFMSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to N-terminal His6-tagged human CBX4 (8 to 65 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1514.54
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIKey: BYRFILWBJACCDX-MXQGPVNWSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to human CBX7 V13A mutant expressed in Escherichia coli BL21 by surface plasmon resonance assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1323.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIKey: WLBAULDKQUJLST-BKIIHXKZSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to human CBX7 V13A mutant expressed in Escherichia coli BL21 by surface plasmon resonance assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1351.45
Compound (SMILES): CC1CN(c2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: YRDJOOUTTZXUCV-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(c2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: OOHQSFLVZSYOOH-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(Cc2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: XFCBYZFSKKFRQH-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56