lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: XHIKAANVFPHWTD-IEZWGBDMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: XHIKAANVFPHWTD-SUMDDJOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: FECKRAVCIHUDOA-QOKNQOGYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: FECKRAVCIHUDOA-OGWOLHLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: ILEVRVSXJKOWJQ-ZVZYQTTQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 338.37, ALogP 1.48, HBA 7, HBD 1, PSA 91.85, QED 0.85
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: ILEVRVSXJKOWJQ-KYJSFNMBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.37, ALogP 1.48, HBA 7, HBD 1, PSA 91.85, QED 0.85
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: SPXWEKUGALJTSG-SUMDDJOVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 387.89, ALogP 3.46, HBA 6, HBD 1, PSA 69.73, QED 0.81
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: MSQPQQDUMJTMKR-OGWOLHLISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 371.44, ALogP 2.94, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: LMHJOWPCTJQWER-BVSLBCMMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 375.43, ALogP 2.95, HBA 6, HBD 1, PSA 89.86, QED 0.83
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: KANXYSRWEZDICF-JBACZVJFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.85, ALogP 3.87, HBA 5, HBD 1, PSA 66.07, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: OZENSZJUVFBIIA-WBIUFABUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.21, ALogP 1.23, HBA 5, HBD 1, PSA 77.15, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIKey: BWRXNKMJTLMWHA-JLMWRMLUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 393.44, ALogP 2.14, HBA 6, HBD 1, PSA 86.38, QED 0.84
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: QERRFQSEWKUWKZ-ZJBJCVSYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.42, ALogP 2.73, HBA 6, HBD 1, PSA 86.38, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: LBTOPZNPHLIWMH-JLMWRMLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.43, ALogP 2, HBA 6, HBD 1, PSA 100.94, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: PXWMFIUSWQAUPD-MDKPJZGXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.85, ALogP 2.93, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: DWEUDIDNAOSEBW-UVFQYZLESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): Nc1nc(-c2ccc(OCC3CCOC3)c(OC(F)(F)F)c2)c(Cl)c(=O)[nH]1
InChIKey: AUDBGOIKEKOXPO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.76, ALogP 2.99, HBA 6, HBD 2, PSA 99.46, QED 0.79
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): COc1ccc2c(c1)oc1cccc(CNCc3ccccc3)c12
InChIKey: PQBKEUKZUAKYBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 317.39, ALogP 4.88, HBA 3, HBD 1, PSA 34.4, QED 0.57
Compound (SMILES): CC(C)NCc1cccc2oc3cc(O)ccc3c12
InChIKey: YSJSMIKDJYOSGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.32, ALogP 3.79, HBA 3, HBD 2, PSA 45.4, QED 0.75
Compound (SMILES): COc1ccc2c(c1)oc1cccc(CN(C(=O)CCO[N+](=O)[O-])C(C)C)c12
InChIKey: KCSKFSLGEVSWQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 386.4, ALogP 3.93, HBA 6, HBD 0, PSA 95.05, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CNC(C)C)c12
InChIKey: RQGBNHOWYVIADD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 3.83, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CCN(CC)Cc1cccc2[nH]c3cc(OC)ccc3c12
InChIKey: YKIZLFFFHDCFQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 37910 nM (pChEMBL 4.420000076293945)
Descriptors: MW 282.39, ALogP 4.17, HBA 2, HBD 1, PSA 28.26, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CNCc3ccccc3)c12
InChIKey: LPYACEILBZFXJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.4, ALogP 4.62, HBA 2, HBD 2, PSA 37.05, QED 0.56
Compound (SMILES): CC(C)NCc1cccc2[nH]c3cc(O)ccc3c12
InChIKey: GKPBCVPXONGCPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 43490 nM (pChEMBL 4.360000133514404)
Descriptors: MW 254.33, ALogP 3.52, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)CCO[N+](=O)[O-])C(C)C)c12
InChIKey: HWCYNJSCBMFYMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.42, ALogP 3.67, HBA 5, HBD 1, PSA 97.7, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(C)CC)ccc3n2CCC(C)C)cc1
InChIKey: YKPOQYNBJYATAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 407.56, ALogP 5.16, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)N(Cc1cc(Br)ccc1O)C(c1cc(Br)ccc1O)N2Cc1cc(Br)ccc1O
InChIKey: DRJFKAQEUALKDH-UHFFFAOYSA-N
Target: Presequence protease, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JRX3
Assay: Agonist activity at human PreP assessed as degradation of ATP synthase pF1beta subunit (2 to 56) after 2.5 hrs by Immunoblotting assay
Measurement: EC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 706.19, ALogP 7.72, HBA 7, HBD 3, PSA 110.31, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cc(Br)ccc3O)n(Cc3cc(Br)ccc3O)c2c1
InChIKey: FAYVDJDMYLGDEB-UHFFFAOYSA-N
Target: Presequence protease, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JRX3
Assay: Agonist activity at human PreP assessed as degradation of ATP synthase pF1beta subunit (2 to 56) after 2.5 hrs by Immunoblotting assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.15, ALogP 5.6, HBA 6, HBD 2, PSA 101.42, QED 0.27
Compound (SMILES): COc1c(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12
InChIKey: GETIWNVFROKEKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.43, ALogP 2.96, HBA 7, HBD 2, PSA 120.58, QED 0.54
Compound (SMILES): COc1c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12
InChIKey: YWDYCQQNTKFACX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.4, ALogP 3.67, HBA 7, HBD 2, PSA 120.58, QED 0.49
Compound (SMILES): COc1c(-c2cc(-c3cccnc3)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12
InChIKey: KVOJQLZIQWXIOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.49, ALogP 3.71, HBA 8, HBD 2, PSA 133.47, QED 0.41
Compound (SMILES): COc1c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c(OC)c2occc12
InChIKey: SZFNTEQZZWVASI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.42, ALogP 3.67, HBA 8, HBD 2, PSA 129.81, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-UEECLIOXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.986 nM (pChEMBL 9.010000228881836)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CC2CCOCC2)C1
InChIKey: ZIIICKIMOSZOAK-IBGZPJMESA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 572.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CN2CCOCC2)C1
InChIKey: QAIPKSPQMAFRIQ-SFHVURJKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 573.58, ALogP 3.27, HBA 7, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LJKUKPPCBQEXTR-LPHOPBHVSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 587.61, ALogP 3.66, HBA 7, HBD 1, PSA 73.32, QED 0.52
Compound (SMILES): C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIKey: XYVKOMVNXJFBFF-RBBKRZOGSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 518.62, ALogP 4.21, HBA 6, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIKey: XYVKOMVNXJFBFF-UNMCSNQZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.62, ALogP 4.21, HBA 6, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: OJTJLEFGCNYTBQ-XJABCFGWSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.64, ALogP 3.12, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): CC1(c2ccccc2)CC(c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CNc1cc(N2CCC(CN)(c3ccc(Cl)c(Cl)c3)CC2)ncn1
InChIKey: MKPBZBVZBHHZGM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.3, ALogP 3.32, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCN(c2cc(N)ncn2)CC1
InChIKey: COSCWMOBFOBSAO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.27, ALogP 2.86, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)c1Cl
InChIKey: AZCOXSYRCOKPBI-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 360.85, ALogP 0.93, HBA 6, HBD 2, PSA 101.37, QED 0.84
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)C(N)Cc3ccc(Cl)cc3)CC2)c1Cl
InChIKey: SSFWFZBIPWHUFP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.29, ALogP 1.58, HBA 6, HBD 2, PSA 101.37, QED 0.82
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)C(N)Cc3ccc(Cl)cc3)CC2)c1Br
InChIKey: OWZITGLREJNFEI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.75, ALogP 1.69, HBA 6, HBD 2, PSA 101.37, QED 0.75
Compound (SMILES): Nc1ncnc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)c1Br
InChIKey: SMSQVCPBDITJAV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using ATP/eNOS as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 405.3, ALogP 1.04, HBA 6, HBD 2, PSA 101.37, QED 0.79
Compound (SMILES): CN1C(=O)CC[C@H]1CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: DTIVJQRSEIQARV-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 417.92, ALogP 3.02, HBA 4, HBD 0, PSA 81.48, QED 0.72
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1
InChIKey: CAPKWGXKALABBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 286.36, ALogP 2.02, HBA 3, HBD 3, PSA 66.05, QED 0.58
Compound (SMILES): COc1c(-c2cc(-c3cccnc3)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c(OC)c2occc12
InChIKey: NVBQPBUVZRTGIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.51, ALogP 3.72, HBA 9, HBD 2, PSA 142.7, QED 0.37
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DHBNTPNLOIHYEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.53, ALogP 4.62, HBA 7, HBD 1, PSA 109.58, QED 0.38
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WRZNQBYALMOKGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.97, ALogP 5.27, HBA 7, HBD 1, PSA 109.58, QED 0.33
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: JTVXMDDKBLTKHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.52, ALogP 4.76, HBA 7, HBD 1, PSA 109.58, QED 0.37
Compound (SMILES): COc1cc2occc2c(OC)c1-c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: RTDWEGLAYPOTJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.52, ALogP 5.64, HBA 7, HBD 1, PSA 109.58, QED 0.3
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to human factor 9a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2[C@@H]2C[C@H](c3ccccc3)c3cc(C(=N)N)ccc3N2)c(C(=O)O)c1
InChIKey: VLLIPYLLTCVTAW-JOMNFKBKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 546.67, ALogP 6.41, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1-c1ccccc1C(=O)O)N2
InChIKey: APICUSVEFPZFHO-SQHAQQRYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.54, ALogP 6.02, HBA 3, HBD 4, PSA 99.2, QED 0.22
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1-c1ccc(C(=O)O)cc1C(=O)O)N2
InChIKey: WUANZGDSZKKACG-KCWPFWIISA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.55, ALogP 5.72, HBA 4, HBD 5, PSA 136.5, QED 0.17
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2cccc([C@@H]3C[C@H](c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: FVIKWIZJEHFVFM-JOMNFKBKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.67, ALogP 6.41, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cccc(-c3ccc(C(=O)O)cc3C(=O)O)c1)N2
InChIKey: PMWRXNVWMBGPGS-KCWPFWIISA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.55, ALogP 5.72, HBA 4, HBD 5, PSA 136.5, QED 0.17
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(=O)O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: CDBBJSUEGGAIBC-JTSJOTPCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 505.57, ALogP 5.9, HBA 4, HBD 5, PSA 136.5, QED 0.16
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-JTSJOTPCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CNC(=O)Nc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: RCSYSMLCXOPQPN-GMCHKSTQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 533.63, ALogP 5.95, HBA 4, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(NS(C)(=O)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: XWBQFMMPWUSKOQ-QCENPCRXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.67, ALogP 5.57, HBA 5, HBD 5, PSA 145.37, QED 0.15
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C#N)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: NCCXQVPHZNQSTL-QCENPCRXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 486.58, ALogP 6.07, HBA 4, HBD 4, PSA 122.99, QED 0.2
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(N)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: YLLZZNUFLBTSLI-BHBYDHKZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 476.58, ALogP 5.78, HBA 4, HBD 5, PSA 125.22, QED 0.14
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: XYDDZKJDKLNMIW-GMCHKSTQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 519.6, ALogP 5.99, HBA 5, HBD 4, PSA 125.5, QED 0.14
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccccc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: AYIJJQHMZAEQKE-BHBYDHKZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.57, ALogP 6.2, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: SVILEEMGSURAHJ-BHDXBOSCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 518.62, ALogP 6.16, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): CNC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: CFKKGUPQYOIHDW-GMCHKSTQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 518.62, ALogP 5.56, HBA 4, HBD 5, PSA 128.3, QED 0.17
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: QIUQNADCFNLUMP-BFGHFXMOSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 546.67, ALogP 6.34, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): CN(C)Cc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: OEWWUNXHZFVOFC-BZKUTMRRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 518.66, ALogP 6.26, HBA 4, HBD 4, PSA 102.44, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: WRNGAOHSTXIBEP-LWQYYNMXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 560.7, ALogP 6.73, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): C[C@]1(c2ccccc2)C[C@H](c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-DLFZDVPBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)O)c1)N2
InChIKey: XUJJWQQLMFLJKO-SQHAQQRYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.55, ALogP 5.61, HBA 4, HBD 5, PSA 125.22, QED 0.15
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cc(N)cc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: JSAVQZKLVBVNMF-JTSJOTPCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 519.61, ALogP 4.88, HBA 5, HBD 6, PSA 168.31, QED 0.12
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: XWNRUKYKXZBAON-RYCFQHDISA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 561.64, ALogP 5.26, HBA 5, HBD 6, PSA 171.39, QED 0.13
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: SEMWZCPBRLBVAX-ZBWWXOROSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 575.67, ALogP 5.65, HBA 5, HBD 6, PSA 171.39, QED 0.12
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: XULJUQRQXLWPOJ-LWQYYNMXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 589.7, ALogP 6.04, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cc(NC(=O)C3CC3)cc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: HZWLXTGQNYLLDT-LWQYYNMXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 587.68, ALogP 5.65, HBA 5, HBD 6, PSA 171.39, QED 0.11
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-SVXHESJVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: JPTLLIYJDQIUGS-FCHUYYIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 3.2, HBA 7, HBD 1, PSA 103.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1
InChIKey: GCNBJSNHYPKHIT-LEWJYISDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 3.06, HBA 6, HBD 1, PSA 110.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: IFEXCZMSTXWJSK-VQTJNVASSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.45, ALogP 4.56, HBA 5, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-VQTJNVASSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-UXHICEINSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-VQTJNVASSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-UXHICEINSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): O=C(NCCCCS(=O)(=O)c1ccccc1)c1ccc2nccn2c1
InChIKey: ZZNSFVBYBGNFBP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (2 to 491) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 357.43, ALogP 2.32, HBA 5, HBD 1, PSA 80.54, QED 0.66
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCN(C3COC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: OGDYOHGOSNSDAE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (2 to 491) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.52, ALogP 1.46, HBA 7, HBD 1, PSA 104.98, QED 0.6
Compound (SMILES): O=C(Nc1ccncc1)C1CC1
InChIKey: GDEWBNVTMKLWQJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (2 to 491) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 162.19, ALogP 1.43, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(Nc1ccncc1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: NOMFGVQIYPJHNJ-UONOGXRCSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (2 to 491) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 238.29, ALogP 2.82, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-VQTJNVASSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-UXHICEINSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): Nc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CTZSMGLKBKOIGG-RBUKOAKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.24, HBA 5, HBD 2, PSA 102.15, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: XTJBCFNMRKMFGP-ZYKFHVCXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 2.38, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: ZJADCXIYQQSUTG-RBUKOAKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 2.78, HBA 5, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): OCc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: HKYOVUOYHSMXQS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.49, ALogP 3.81, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): Fc1ccc2c(c1)N(C1CCN(c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)CC1)CC2
InChIKey: HSHWZKWKCGIOIO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.46, ALogP 5.33, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): Fc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: UPZYJNDFFUPCMP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.45, ALogP 4.45, HBA 4, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: JSUIRJLRUPZRJL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.47, ALogP 4.01, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: JGHSBWAMLKSGST-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.48, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.68
Compound (SMILES): OCc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: YLQRMKQJUAYGBI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.48, ALogP 3.2, HBA 6, HBD 1, PSA 65.38, QED 0.72