lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: FEHGENIPHHWALU-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.45, ALogP 0.61, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(F)cc1
InChIKey: GNAMKLPRAQCNEK-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.42, ALogP 0.44, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: MPKSCXRJQWSUIH-KXBFYZLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.48, ALogP 3.15, HBA 4, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](c1nc(-c2ccccc2)c[nH]1)C(C)C
InChIKey: PDVXMTJMSOJRFG-UNMCSNQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.53, ALogP 3.78, HBA 4, HBD 4, PSA 104.03, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccccc2)c[nH]1
InChIKey: KNGJDSQYQMFGQO-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.57, ALogP 4.37, HBA 4, HBD 4, PSA 104.03, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)Cc1nc(-c2ccccc2)c[nH]1
InChIKey: JDRDOXLSLNVJBH-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 378.48, ALogP 2.93, HBA 4, HBD 3, PSA 95.24, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1nc(-c2ccccc2)c[nH]1)C(C)C
InChIKey: KGIDIAZLXYECSQ-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 406.53, ALogP 3.71, HBA 4, HBD 3, PSA 95.24, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: SKLKULTZZLQZDY-JXFKEZNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 392.5, ALogP 3.49, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C(C)C)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: INAWPKIMIKVOKG-AVRDEDQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 420.56, ALogP 4.27, HBA 4, HBD 3, PSA 95.24, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: PVXLGFBXDRYJSA-LVXARBLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 468.6, ALogP 5.06, HBA 4, HBD 3, PSA 95.24, QED 0.34
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: XXFLXJPMJOKKNB-LVXARBLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 495.63, ALogP 4.45, HBA 4, HBD 3, PSA 118.1, QED 0.32
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1cccc(C(=O)O)c1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: XXEIBHWGDHUTSL-FNZWTVRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.64, ALogP 4.15, HBA 5, HBD 4, PSA 155.4, QED 0.24
Compound (SMILES): COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIKey: QFNHIDANIVGXPE-FNZWTVRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP 4.16, HBA 6, HBD 4, PSA 164.63, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\CCCSC)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: HLHNWIOLRRCKAX-RYJGLGLWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 862.14, ALogP 3.26, HBA 15, HBD 4, PSA 196.3, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\CCCN(C)C)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WBDMEXWZCXEWGM-ISHVPQBTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 844.1, ALogP 3.16, HBA 15, HBD 3, PSA 187.51, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: CAGCEVDTTZJCHN-COMJDZGWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 802.06, ALogP 3.07, HBA 14, HBD 4, PSA 181.44, QED 0.28
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: QBYDJDSGARUEAH-VOWYRPGRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 816.04, ALogP 2.91, HBA 14, HBD 4, PSA 196.3, QED 0.26
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WXAHYADQZARZEO-UTZFUXNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 787, ALogP 2.96, HBA 14, HBD 4, PSA 195.27, QED 0.28
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)(C)C)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: NDKNVVACIYGWQY-GZXUFEOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 830.07, ALogP 3.3, HBA 14, HBD 4, PSA 196.3, QED 0.27
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/c2ccc(OC)cc2)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WLKGGVSOAWMXIY-WCXMYULTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 880.09, ALogP 3.84, HBA 15, HBD 4, PSA 205.53, QED 0.26
Compound (SMILES): CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)O[C@H](C)C[C@@H]2N1C
InChIKey: OUSUKMPOOBFKCG-UTZFUXNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 787, ALogP 3.22, HBA 14, HBD 3, PSA 184.27, QED 0.3
Compound (SMILES): CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]2N1C
InChIKey: APKMTGCPQZOYKW-FKRNFIPWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 788.03, ALogP 2.68, HBA 14, HBD 4, PSA 181.44, QED 0.28
Compound (SMILES): CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]2N1C
InChIKey: DLRVDRDTIAJMFM-YSXJMYCUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 772.97, ALogP 2.57, HBA 14, HBD 4, PSA 195.27, QED 0.28
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1
InChIKey: XTQACRIFOIASKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 > 8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 255.32, ALogP 2.15, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
InChIKey: HEMGMIJDFOQHRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.45, ALogP 4.06, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: MXPXAYWSPXSFCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 308.39, ALogP 2.77, HBA 5, HBD 1, PSA 73.53, QED 0.81
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1
InChIKey: TXEXIUFCFKEHNJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 385.49, ALogP 3.32, HBA 5, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(N3CCN(C)C(c4ccccc4)C3)nc2c1
InChIKey: GUHWVHQUMJTYGQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.53, ALogP 3.24, HBA 5, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(N3CCNC(c4ccccc4)C3)nc2c1
InChIKey: YRUGRFUNIYAGBJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.51, ALogP 2.9, HBA 5, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(N3CCCC(c4ccccc4)C3)nc2c1
InChIKey: JLDBDEDSLXNINW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 383.52, ALogP 4.13, HBA 4, HBD 1, PSA 66.06, QED 0.72
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(C3CCOC(c4ccccc4)C3)nc2c1
InChIKey: SEGIVIKFYDDEGE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 384.5, ALogP 4.38, HBA 4, HBD 1, PSA 72.05, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(C3CN(c4ccccc4)CCO3)nc2c1
InChIKey: BJTUQCMBCTVKDE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.49, ALogP 3.32, HBA 5, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(C3CCC(=O)N(c4ccccc4)C3)nc2c1
InChIKey: UKVAFBPSNSRCEM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.5, ALogP 3.66, HBA 4, HBD 1, PSA 83.13, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1
InChIKey: AYTPIZNIIKGNSC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 371.46, ALogP 2.93, HBA 5, HBD 1, PSA 75.29, QED 0.76
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1
InChIKey: KRNDNXJDJOWMSY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 385.49, ALogP 3.32, HBA 5, HBD 1, PSA 75.29, QED 0.75
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1
InChIKey: OGPBFUBAUKFODM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 399.52, ALogP 3.71, HBA 5, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): CC(C)CS(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1
InChIKey: FYQMEPATKVNLTL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 399.52, ALogP 3.57, HBA 5, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1)C(F)(F)F
InChIKey: YRWHVHWRGZRVLY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 411.4, ALogP 3.43, HBA 5, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): O=S(=O)(CC(F)(F)F)c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1
InChIKey: PHIHUSKNIVVTLO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 425.43, ALogP 3.48, HBA 5, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): CC(C)(C(F)(F)F)S(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccccc4)C3)nc2c1
InChIKey: LQWNEPMCZJZQSB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.49, ALogP 4.26, HBA 5, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccc(F)cc4)C3)nc2c1
InChIKey: MGWUAVNRNAHPHM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 389.45, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccc(Cl)cc4)C3)nc2c1
InChIKey: RSRJKYSNIMINDZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 405.91, ALogP 3.59, HBA 5, HBD 1, PSA 75.29, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccc(C)cc4)C3)nc2c1
InChIKey: MOMDMKJUBBDWEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.49, ALogP 3.24, HBA 5, HBD 1, PSA 75.29, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(N3CCOC(c4ccc(OC)cc4)C3)nc2c1
InChIKey: CGHSLKDGCJGJRD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.49, ALogP 2.94, HBA 6, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(N3CCC(c4ccccc4)C3)nc2c1
InChIKey: VZLRZZSIKSDTHI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 369.49, ALogP 3.74, HBA 4, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)c(CN)c(N)nc2n(C)c1=O
InChIKey: LAMTXHIPLANNMZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.35, ALogP 0.34, HBA 7, HBD 2, PSA 108.93, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(F)cc3)c(CN)c(N)nc2n(C)c1=O
InChIKey: CHZHICHLKIKQNV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 329.34, ALogP 0.48, HBA 7, HBD 2, PSA 108.93, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Br)cc3)c(CN)c(N)nc2n(C)c1=O
InChIKey: GUISYUQVTXSKOA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.24, ALogP 1.1, HBA 7, HBD 2, PSA 108.93, QED 0.68
Compound (SMILES): COc1cccc(-c2c(CN)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: WXWFNEBRVXUMEU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.37, ALogP 0.35, HBA 8, HBD 2, PSA 118.16, QED 0.71
Compound (SMILES): COc1ccccc1-c1c(CN)c(N)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CMTNDUWGFAHFSE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.37, ALogP 0.35, HBA 8, HBD 2, PSA 118.16, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3C#N)c(CN)c(N)nc2n(C)c1=O
InChIKey: BPVOKDDONNBGTD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 336.36, ALogP 0.21, HBA 8, HBD 2, PSA 132.72, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: IPGCEACLSSMOTO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.79, ALogP 0.99, HBA 7, HBD 2, PSA 108.93, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3Br)c(CN)c(N)nc2n(C)c1=O
InChIKey: JGBNONXELAWFNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.24, ALogP 1.1, HBA 7, HBD 2, PSA 108.93, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(-c3cccc(Cl)c3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: IEECBPIXCYEOMZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.24, ALogP 1.65, HBA 7, HBD 2, PSA 108.93, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: AGNXPCJOXZWVEM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.24, ALogP 1.65, HBA 7, HBD 2, PSA 108.93, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(-c3cc(Cl)ccc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: PVBIBWAMBOYUKT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.24, ALogP 1.65, HBA 7, HBD 2, PSA 108.93, QED 0.7
Compound (SMILES): COc1ccc(F)cc1-c1c(CN)c(N)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HJWFQDWOWDPIBE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.36, ALogP 0.49, HBA 8, HBD 2, PSA 118.16, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(-c3cc(F)ccc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: CWVMUGTZEHWAPH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 363.78, ALogP 1.13, HBA 7, HBD 2, PSA 108.93, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(N)nc2n(C)c1=O
InChIKey: PBOZNYRGRFQUIM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 408.23, ALogP 1.24, HBA 7, HBD 2, PSA 108.93, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(O)nc2n(C)c1=O
InChIKey: UHYAYBQYODCACG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.21, ALogP 1.37, HBA 7, HBD 2, PSA 103.14, QED 0.67
Compound (SMILES): CNc1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIKey: VDWGTMUMUISEGS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 422.26, ALogP 1.7, HBA 7, HBD 2, PSA 94.94, QED 0.67
Compound (SMILES): CCNc1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIKey: PXXXJKLIYAELBV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 436.29, ALogP 2.09, HBA 7, HBD 2, PSA 94.94, QED 0.65
Compound (SMILES): CCN(CC)c1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIKey: KWUIPYRTIGQIQH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 464.34, ALogP 2.51, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(N3CCOCC3)nc2n(C)c1=O
InChIKey: PTGQTILYRYFWNL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 478.32, ALogP 1.5, HBA 8, HBD 1, PSA 95.38, QED 0.61
Compound (SMILES): CN1CCN(c2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1
InChIKey: PPJPCHRLGTVRBJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 491.37, ALogP 1.41, HBA 8, HBD 1, PSA 89.39, QED 0.6
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: TWKKVDUUNHTMJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: LBYZCKLBCNESOI-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1
InChIKey: JLXMMTXJUXILOC-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 255.32, ALogP 2.15, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F
InChIKey: LLIVYAMDALVWBN-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@@H]1F
InChIKey: LLIVYAMDALVWBN-CMPLNLGQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F
InChIKey: JZAPCMMWXQSGAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.3, ALogP 2.39, HBA 4, HBD 2, PSA 58.53, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1
InChIKey: WNOAFHWKHLBACX-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.42, ALogP 3.21, HBA 5, HBD 2, PSA 82.32, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
InChIKey: GSYNORKHWRXRTP-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.44, ALogP 2.25, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: KWKMUTBWQNMORT-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.84, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: CWEUVEHFZMZIKU-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.39, ALogP 3.06, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 45 mins in presence of human whole blood
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O
InChIKey: HZGWWIQIWYFBPE-CHWSQXEVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-NXEZZACHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-VHSXEESVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): NCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: XOTCJGHQJDBEEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 505.83, ALogP 4.37, HBA 3, HBD 3, PSA 66.73, QED 0.33
Compound (SMILES): NCCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SVWFRXQETYFNLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.86, ALogP 4.76, HBA 3, HBD 3, PSA 66.73, QED 0.3
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MZGCNGKPEBIHIN-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 388.45, ALogP -0.15, HBA 5, HBD 6, PSA 175.01, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AAVOCEPUXIBXKM-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.48, ALogP 0.24, HBA 5, HBD 6, PSA 175.01, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QSRHNUDDHJUXIR-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 416.51, ALogP 0.63, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRKSFZXFVLSKAT-FGJQBABTSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRKSFZXFVLSKAT-GHVWMZMZSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NYTPDUFVZGTBHI-IKXQUJFKSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NYTPDUFVZGTBHI-GJICFQLNSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUMRNNHEPJYCNI-FGJQBABTSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUMRNNHEPJYCNI-GHVWMZMZSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KMPHTUIZFZPGAT-IKXQUJFKSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KMPHTUIZFZPGAT-GJICFQLNSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): N=C(N)c1cccc(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1.O=C(O)C(F)(F)F
InChIKey: RNQBRDCHWMBYEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 382.45, ALogP 2.04, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): N=C(N)c1cccc(NC(=O)CNS(=O)(=O)c2cccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: LBOPRDKGXBBUTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 382.45, ALogP 2.04, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: RXAQDYZEZSLYPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 432.5, ALogP 1.84, HBA 6, HBD 4, PSA 151.44, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)c1.O=C(O)C(F)(F)F
InChIKey: FRRSERWQHBZCLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 432.5, ALogP 1.84, HBA 6, HBD 4, PSA 151.44, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc(C(=N)N)cc2)c1.O=C(O)C(F)(F)F
InChIKey: JHISNIWJODCYDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 2.23, HBA 6, HBD 4, PSA 151.44, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CCCNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FTRFSXZLNLBVGA-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.56, ALogP 2.62, HBA 6, HBD 4, PSA 151.44, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F
InChIKey: ZNYXONNVPLWICD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.5, ALogP 1.84, HBA 6, HBD 4, PSA 151.44, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F
InChIKey: PDHVJWNEQBCBEI-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 432.5, ALogP 1.84, HBA 6, HBD 4, PSA 151.44, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F
InChIKey: YVCJRLLOCSAATQ-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.53, ALogP 2.23, HBA 6, HBD 4, PSA 151.44, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F
InChIKey: UFVLERDESGUDSG-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 446.53, ALogP 2.23, HBA 6, HBD 4, PSA 151.44, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F
InChIKey: MXHWWXAWSIESHG-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 460.56, ALogP 2.62, HBA 6, HBD 4, PSA 151.44, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F
InChIKey: RMGQWANUAVCOGF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 460.56, ALogP 2.62, HBA 6, HBD 4, PSA 151.44, QED 0.2
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: UKUDTQROGILDCH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 404.45, ALogP 1.37, HBA 5, HBD 5, PSA 162.44, QED 0.24
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)Nc2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: ZWMPLQGCYRCEFE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 376.39, ALogP 0.59, HBA 5, HBD 5, PSA 162.44, QED 0.35
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)Nc2cccc(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: QLVRAKLOIXTCHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 376.39, ALogP 0.59, HBA 5, HBD 5, PSA 162.44, QED 0.35