lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: FOEPTYDLLXMPLJ-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.19
Compound (SMILES): O=c1[nH][se]c2ccccc12
InChIKey: UELHWVKBVJWUPY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Non-covalent/mixed type inhibition of recombinant human MetAP2 using Met-AMC as substrate preincubated for 30 mins followed by substrate addition by spectrofluorimetric method
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.08
Compound (SMILES): Cn1[se]c2ccccc2c1=O
InChIKey: LEUGUKBHFKXAEZ-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 212.11
Compound (SMILES): CC(C)(C)n1[se]c2ccccc2c1=O
InChIKey: ZKCKJYOYGUUURF-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 254.19
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(Cl)cn1
InChIKey: RKBHGKBYLVOVTH-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 309.61
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ncccc1[N+](=O)[O-]
InChIKey: MUNYIJDUCLDBOG-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.17
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccncc1
InChIKey: PFBOLSQBQXKEDS-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.17
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: KXMIJSBPPTZNRV-HXUWFJFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 3166 nM (pChEMBL 5.5)
Descriptors: MW 442.53, ALogP 3.36, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)cc1
InChIKey: GYFNKZBXZRBBOH-NRFANRHFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 500.56, ALogP 3.86, HBA 9, HBD 3, PSA 129.54, QED 0.31
Compound (SMILES): N[C@@H]1CCC(C(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIKey: ROKOAYYMOWTEAI-LBVBGPOBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.52, ALogP 2.74, HBA 8, HBD 3, PSA 117.23, QED 0.56
Compound (SMILES): N[C@H]1CCN(C(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIKey: ZDEDNHVVKPDGLS-YOEHRIQHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.51, ALogP 1.6, HBA 8, HBD 3, PSA 120.47, QED 0.57
Compound (SMILES): O=C(NC1CCNC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: ACPNTDNRHFVOFC-JRZJBTRGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.51, ALogP 1.52, HBA 8, HBD 4, PSA 115.27, QED 0.48
Compound (SMILES): N[C@@H]1CCCN(C(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIKey: BHFXUUJDRRVKNN-QAPCUYQASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.54, ALogP 1.99, HBA 8, HBD 3, PSA 120.47, QED 0.56
Compound (SMILES): O=C(NC1CCCNC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: JBKWVTYUPZQIMM-PKHIMPSTSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.54, ALogP 1.91, HBA 8, HBD 4, PSA 115.27, QED 0.47
Compound (SMILES): O=C([C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)N1CCCNCC1
InChIKey: XAEZXCMLRHDDQH-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.54, ALogP 1.86, HBA 8, HBD 3, PSA 106.48, QED 0.56
Compound (SMILES): O=C([C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)N1CCNCC1
InChIKey: ZYYPRWXJKRVAER-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.51, ALogP 1.47, HBA 8, HBD 3, PSA 106.48, QED 0.57
Compound (SMILES): NC1CN(C(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIKey: NIGSOUDEHKACQT-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.48, ALogP 1.21, HBA 8, HBD 3, PSA 120.47, QED 0.58
Compound (SMILES): NC[C@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: XHWNNTCWPWPGMD-QAPCUYQASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.54, ALogP 1.99, HBA 8, HBD 3, PSA 120.47, QED 0.54
Compound (SMILES): Clc1nc(Nc2cc(-c3ccco3)[nH]n2)c2cccn2n1
InChIKey: SWDHPYPZOFYEEC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 300.71, ALogP 3.11, HBA 6, HBD 2, PSA 84.04, QED 0.61
Compound (SMILES): O=C(NC1CCCNC1)[C@@H]1CCCN1c1nc(Nc2cc(-c3ccco3)[nH]n2)c2cccn2n1
InChIKey: TWDNLBLIJWTVDM-PKHIMPSTSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.53, ALogP 2.29, HBA 9, HBD 4, PSA 128.41, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(N3CCC[C@@]3(C)C(=O)NC3CCCNC3)nn3cccc23)[nH]n1
InChIKey: GIRUEKBNVXPYQZ-ODOSRFNGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 465.61, ALogP 2.72, HBA 8, HBD 4, PSA 115.27, QED 0.46
Compound (SMILES): C[C@@]1(C(=O)NC2CCNC2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: BBLNRBKDXAXPFZ-CEISFSOZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.54, ALogP 1.91, HBA 8, HBD 4, PSA 115.27, QED 0.47
Compound (SMILES): CC(C)(N)C(=O)N1CCCC(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)n[nH]3)c3cccn3n2)C1
InChIKey: WUBSRAGTWCKDLH-OZBJMMHXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 520.64, ALogP 1.89, HBA 9, HBD 4, PSA 149.57, QED 0.37
Compound (SMILES): C[C@@]1(C(=O)Nc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: QWYVEQOENADKMY-NRFANRHFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.99, ALogP 4.18, HBA 9, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccncn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: WEKCCERUEDFKCZ-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.5, ALogP 2.86, HBA 9, HBD 3, PSA 129.02, QED 0.41
Compound (SMILES): C[C@@]1(C(=O)Nc2nncs2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: WWWWQRVNGLUQEB-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.53, ALogP 2.92, HBA 10, HBD 3, PSA 129.02, QED 0.41
Compound (SMILES): Cn1nc(C2CC2)cc1NC(=O)[C@]1(C)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: JLGIJPXHVDTDBR-VWLOTQADSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2724 nM (pChEMBL 5.570000171661377)
Descriptors: MW 486.58, ALogP 3.68, HBA 9, HBD 3, PSA 121.06, QED 0.36
Compound (SMILES): C[C@@]1(C(=O)Nc2cc(C3CC3)n[nH]2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: PYHODVKIQNEAKL-DEOSSOPVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.56, ALogP 3.67, HBA 8, HBD 4, PSA 131.92, QED 0.32
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(C(F)(F)F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: ZHYHTIDPJGVZKS-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 511.51, ALogP 4.48, HBA 8, HBD 3, PSA 116.13, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)Nc2ncccn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: LYBNTOXQPIAWNO-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.5, ALogP 2.86, HBA 9, HBD 3, PSA 129.02, QED 0.41
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(N)nc2)CCCN1c1nc(Nc2cc(C(N)=O)[nH]n2)c2cccn2n1
InChIKey: KDMPLVSMJKLMCP-NRFANRHFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.49, ALogP 1.27, HBA 10, HBD 5, PSA 185.24, QED 0.28
Compound (SMILES): C[C@@]1(C(=O)NC2CCCN(CC3CC3)C2)CCCN1c1nc(Nc2cc(C(N)=O)[nH]n2)c2cccn2n1
InChIKey: OQVOJUUBDHGLFL-HHPDBAQJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.62, ALogP 1.64, HBA 9, HBD 4, PSA 149.57, QED 0.36
Compound (SMILES): O=C(Nc1cnccn1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: MNFUUERMGYISEA-BBRMVZONSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.48, ALogP 1.44, HBA 10, HBD 4, PSA 149.25, QED 0.34
Compound (SMILES): O=C(Nc1cccnc1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: DHYXAPHUMXDHHK-YJBOKZPZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.49, ALogP 2.05, HBA 9, HBD 4, PSA 136.36, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: GUPFHCRRNPJVRY-LRDDRELGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.53, ALogP 0.62, HBA 10, HBD 4, PSA 157.61, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)[C@@H]1C[C@@H](O)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: NXKCEYDUKWXANC-DOMZBBRYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.52, ALogP 2.11, HBA 10, HBD 4, PSA 136.36, QED 0.35
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)n[nH]3)c3cccn3n2)C1
InChIKey: ACLODPCFVODCAE-QAPCUYQASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.5, ALogP 2.84, HBA 9, HBD 3, PSA 125.36, QED 0.35
Compound (SMILES): CC(C)N1CCCC(NC(=O)C2C[C@H](O)CN2c2nc(Nc3cn(C(C)C)cn3)c3cccn3n2)C1
InChIKey: JAVAOSWHFMZXKZ-SCCNAQOGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.63, ALogP 2.18, HBA 10, HBD 3, PSA 115.85, QED 0.46
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)n[nH]3)c3cccn3n2)C1
InChIKey: ACLODPCFVODCAE-YJBOKZPZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.5, ALogP 2.84, HBA 9, HBD 3, PSA 125.36, QED 0.35
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)Nc2ncns2)N(c2nc(Nc3cc(C4CC4)n[nH]3)c3cccn3n2)C1
InChIKey: PWFDUJQDUKYHCZ-WFASDCNBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.53, ALogP 2.16, HBA 11, HBD 3, PSA 138.25, QED 0.37
Compound (SMILES): CC1(c2cc(Nc3nc(N4C[C@@H](O)C[C@H]4C(=O)Nc4cnccn4)nn4cccc34)[nH]n2)CC1
InChIKey: ANZQPPMQRCSEJD-ZFWWWQNUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.5, ALogP 1.62, HBA 10, HBD 4, PSA 149.25, QED 0.34
Compound (SMILES): O=C(Nc1ncns1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: BUMSTPGCRSCWHI-FZMZJTMJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.5, ALogP 1.5, HBA 11, HBD 4, PSA 149.25, QED 0.34
Compound (SMILES): CC1(c2cc(Nc3nc(N4C[C@@H](O)C[C@H]4C(=O)Nc4ncns4)nn4cccc34)[nH]n2)CC1
InChIKey: NVVWKDCERLBUMQ-AAEUAGOBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.53, ALogP 1.68, HBA 11, HBD 4, PSA 149.25, QED 0.33
Compound (SMILES): O=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: VQVALOPSIFAZLL-RISCZKNCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.5, ALogP 2.48, HBA 10, HBD 3, PSA 129.02, QED 0.41
Compound (SMILES): CC1(c2cc(Nc3nc(N4C[C@H](F)C[C@H]4C(=O)Nc4ncns4)nn4cccc34)[nH]n2)CC1
InChIKey: ZZCAOGKFXAASLX-YPMHNXCESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.52, ALogP 2.65, HBA 10, HBD 3, PSA 129.02, QED 0.39
Compound (SMILES): Cc1nnn([C@H]2C[C@@H](C(=O)Nc3ccc(F)nc3)N(c3nc(Nc4cc(C5CC5)n[nH]4)c4cccn4n3)C2)n1
InChIKey: SUHLVNIZDQSKIF-LPHOPBHVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.54, ALogP 2.36, HBA 12, HBD 3, PSA 159.73, QED 0.27
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2ncc(C(N)=O)s2)c2cccn2n1
InChIKey: IOUQOJJHUPDFAC-NRFANRHFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.52, ALogP 2.56, HBA 10, HBD 3, PSA 143.43, QED 0.36
Compound (SMILES): O=C(Nc1ncns1)[C@@H]1C[C@H](F)CN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: VQVALOPSIFAZLL-FZMZJTMJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.5, ALogP 2.48, HBA 10, HBD 3, PSA 129.02, QED 0.41
Compound (SMILES): CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: DLPIYBKBHMZCJI-WBVHZDCISA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccc(C)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: PUWYYRSVRUBXLF-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.5, ALogP 3.29, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: RMHPTNZDIDOFNC-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.93, ALogP 4.24, HBA 7, HBD 3, PSA 87.89, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: NXJKCQVESZBNDC-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.48, ALogP 3.73, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(CC3CC3)c2n1)[C@@H](C)O
InChIKey: BZUYVWAZFWOBLI-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.48, ALogP 2.81, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: GAQZTUHMZFHHGQ-PWSUYJOCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 318.43, ALogP 2.55, HBA 7, HBD 3, PSA 87.89, QED 0.73
Compound (SMILES): CC[C@H](Nc1nc(NCC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: ZSHLDYRMMYPQTP-YPMHNXCESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 332.45, ALogP 2.8, HBA 7, HBD 3, PSA 87.89, QED 0.69
Compound (SMILES): CC[C@H](Nc1nc(NC2CCC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: VRGDZVSBXVILRP-YPMHNXCESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.45, ALogP 2.94, HBA 7, HBD 3, PSA 87.89, QED 0.72
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccncc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: AHNKZHOSFCUALJ-HIFRSBDPSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2cc(C)nc(C)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: KGPDSYGBPTVYJV-WBVHZDCISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: YFCGHMHGBHKLKH-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.47, ALogP 4, HBA 8, HBD 3, PSA 100.78, QED 0.49
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(C)n2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: JYLHONINWOWQPB-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.5, ALogP 3.29, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2ncccc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: QGYOSHFQLATNCO-CABCVRRESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.5, ALogP 3.29, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC(C)n1cnc2c(NCc3cccnc3)nc(NC[C@@H](C)O)nc21
InChIKey: JXKQPAFSJBFUHW-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.42, ALogP 2.21, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(NCc3cccnc3)nc(NCC(O)C(F)(F)F)nc21
InChIKey: XQYCTMGXRKRCSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 395.39, ALogP 2.75, HBA 8, HBD 3, PSA 100.78, QED 0.57
Compound (SMILES): CCC(Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(F)(F)F
InChIKey: NVRIZFZJZGOIOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 423.44, ALogP 3.53, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)cc1
InChIKey: BSHYQTFFMWNJDG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 359.44, ALogP 3.02, HBA 7, HBD 0, PSA 64.14, QED 0.56
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Cl)cc2)c2c(N3CCC3)ncnn12
InChIKey: ALDTXLRYDJMPOF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 379.86, ALogP 3.36, HBA 7, HBD 0, PSA 64.14, QED 0.55
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Cl)cn2)c2c(N3CCC3)ncnn12
InChIKey: CSENBHMOZDDBTJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.84, ALogP 2.76, HBA 8, HBD 0, PSA 77.03, QED 0.54
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)F)cc3)c12
InChIKey: OOUPWINPOLVODI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 369.38, ALogP 3.48, HBA 7, HBD 1, PSA 72.93, QED 0.6
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cn3)c12
InChIKey: OMKXINBQPVUPTR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 388.36, ALogP 2.96, HBA 8, HBD 1, PSA 85.82, QED 0.58
Compound (SMILES): CNc1ncnn2c(CO)nc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cc3)c12
InChIKey: MENGDPGPGCBIDQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 0.763 nM (pChEMBL 9.119999885559082)
Descriptors: MW 403.37, ALogP 2.74, HBA 8, HBD 2, PSA 93.16, QED 0.54
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ncc(Cl)cc2F)c2c(N3CCC3)ncnn12
InChIKey: WNHLNDDFXPFPSH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.83, ALogP 2.9, HBA 8, HBD 0, PSA 77.03, QED 0.53
Compound (SMILES): Cn1ncc(-c2ncn3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIKey: YEMDLCMPPCAZFA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 399.38, ALogP 3.42, HBA 7, HBD 0, PSA 64.14, QED 0.53
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CCC3)ncnn12
InChIKey: MUCHOBDXMDXUTD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 0.303 nM (pChEMBL 9.520000457763672)
Descriptors: MW 413.41, ALogP 3.73, HBA 7, HBD 0, PSA 64.14, QED 0.51
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)(F)C3)ncnn12
InChIKey: PBSKSSCHVHEAQF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 449.39, ALogP 3.97, HBA 7, HBD 0, PSA 64.14, QED 0.44
Compound (SMILES): CCc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)cc1
InChIKey: ZCJBVRVIWQHPJW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 0.517 nM (pChEMBL 9.289999961853027)
Descriptors: MW 373.46, ALogP 3.27, HBA 7, HBD 0, PSA 64.14, QED 0.55
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccccc2)c2c(N3CCC3)ncnn12
InChIKey: IXFNVUQQWZRZFD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.41, ALogP 2.71, HBA 7, HBD 0, PSA 64.14, QED 0.57
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)cc1
InChIKey: PWWBERADPKIEDQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 375.44, ALogP 2.72, HBA 8, HBD 0, PSA 73.37, QED 0.55
Compound (SMILES): Cc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)nc1
InChIKey: OXKAOOGUFMJORE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 360.43, ALogP 2.41, HBA 8, HBD 0, PSA 77.03, QED 0.56
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)nc1
InChIKey: GUPFHAVPNIIWSF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 376.42, ALogP 2.11, HBA 9, HBD 0, PSA 86.26, QED 0.54
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)cc1F
InChIKey: XVWWTLLXNITSOK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 393.43, ALogP 2.86, HBA 8, HBD 0, PSA 73.37, QED 0.53
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)(F)C5)c34)cnn2C)cc1F
InChIKey: VSPGOIXURXXZFC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.41, ALogP 3.1, HBA 8, HBD 0, PSA 73.37, QED 0.5
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)(F)C5)c34)cnn2C)nc1
InChIKey: NGEJSIDXPCQKBW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 412.4, ALogP 2.36, HBA 9, HBD 0, PSA 86.26, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)(F)C5)c34)cnn2C)nc1
InChIKey: UQZFJCOHWPWLDX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.41, ALogP 2.66, HBA 8, HBD 0, PSA 77.03, QED 0.53
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Cl)cc2)c2c(N3CC(F)(F)C3)ncnn12
InChIKey: QYLPTJWEOSZBMD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 415.84, ALogP 3.61, HBA 7, HBD 0, PSA 64.14, QED 0.51
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)(F)C5)c34)cnn2C)cc1
InChIKey: SGYMVLNIJLKYIS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 411.42, ALogP 2.96, HBA 8, HBD 0, PSA 73.37, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)(F)C5)c34)cnn2C)cc1
InChIKey: IHQROURWEMYLJK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.42, ALogP 3.26, HBA 7, HBD 0, PSA 64.14, QED 0.53
Compound (SMILES): COC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Cl)cc4)c23)C1
InChIKey: SQVZRGOILZHTKN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.88, ALogP 2.99, HBA 8, HBD 0, PSA 73.37, QED 0.52
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(OC)C5)c34)cnn2C)cc1
InChIKey: KHXWXCRDNOTOHO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.46, ALogP 2.34, HBA 9, HBD 0, PSA 82.6, QED 0.5
Compound (SMILES): COC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C)cc4)c23)C1
InChIKey: ZGIWUOXDJOTCIL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.46, ALogP 2.64, HBA 8, HBD 0, PSA 73.37, QED 0.53
Compound (SMILES): COC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C)cn4)c23)C1
InChIKey: QLHDASFAKLVMHD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.45, ALogP 2.04, HBA 9, HBD 0, PSA 86.26, QED 0.53
Compound (SMILES): COC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Br)cc4)c23)C1
InChIKey: NAFLRNWCGBDMIX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 454.33, ALogP 3.1, HBA 8, HBD 0, PSA 73.37, QED 0.47
Compound (SMILES): COC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1
InChIKey: ILBCVYLLVZNEMC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.43, ALogP 3.35, HBA 8, HBD 0, PSA 73.37, QED 0.48
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C)cc3)c12
InChIKey: HKMOGCSTENZFTL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 333.4, ALogP 2.85, HBA 7, HBD 1, PSA 72.93, QED 0.62
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Cl)cc2F)c2c(N3CCC3)ncnn12
InChIKey: VCDUPFPCYAYAPL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.85, ALogP 3.5, HBA 7, HBD 0, PSA 64.14, QED 0.53
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(Cl)cc3F)c12
InChIKey: QRLRUHZRRJUAKC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.81, ALogP 3.33, HBA 7, HBD 1, PSA 72.93, QED 0.6
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(OC)c(F)c3)c12
InChIKey: FMIJJAJGMMBUFY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.39, ALogP 2.69, HBA 8, HBD 1, PSA 82.16, QED 0.6
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(Cl)cc3)c12
InChIKey: MNFMLSHVWGTKBC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 353.82, ALogP 3.2, HBA 7, HBD 1, PSA 72.93, QED 0.61
Compound (SMILES): Cc1cnc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(F)c1
InChIKey: MAZDVAQKDKCWJJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 378.42, ALogP 2.55, HBA 8, HBD 0, PSA 77.03, QED 0.55
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(OC)cc3)c12
InChIKey: MKBJLSSOHQOPEC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 349.4, ALogP 2.55, HBA 8, HBD 1, PSA 82.16, QED 0.61
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ncc(C)cc3F)c12
InChIKey: YXZXXPMTKRYUNV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.38, ALogP 2.38, HBA 8, HBD 1, PSA 85.82, QED 0.61