lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZJPGOXWRFNKIQL-JYJNAYRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 359.43, ALogP 0.62, HBA 4, HBD 2, PSA 103.94, QED 0.8
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WXHFZJFZWNCDNB-KKUMJFAQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 408.46, ALogP -0.76, HBA 6, HBD 6, PSA 184.84, QED 0.28
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CCCN1
InChIKey: BRPMXFSTKXXNHF-IUCAKERBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 97280 nM (pChEMBL 4.010000228881836)
Descriptors: MW 269.3, ALogP -1.07, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: GIQMZBQRQSROHM-HSALFYBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: XRICMNUNFOJQLQ-QHAWAJNXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: ROFMAUJRSYVSKK-GIVPXCGWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.51
Compound (SMILES): CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(S(=O)(=O)c3ccccn3)CC2=O)CC1
InChIKey: UWIUSTCLSVVZSO-WHVLVZFFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 544.67, ALogP 2.92, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCC(C)(C)CC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: BVIAUHFJTQDKSF-HJNYFJLDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.7, ALogP 3.31, HBA 7, HBD 2, PSA 138.68, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: BFGMUSWYFUOFKU-HJNYFJLDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 549.69, ALogP 1.69, HBA 7, HBD 2, PSA 138.01, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WYBFWCUCYMPPNV-FSSWDIPSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 563.72, ALogP 2.08, HBA 7, HBD 2, PSA 138.01, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WTCANZGRFGLWSN-LUYDZRCASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 589.76, ALogP 2.33, HBA 7, HBD 2, PSA 138.01, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1C(=O)c1ccccn1
InChIKey: POPLFVJHDAWIDM-URVUXULASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 508.62, ALogP 3.51, HBA 6, HBD 2, PSA 121.61, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)c2ccccn2)CC1=O
InChIKey: ZLPJZJIBBLLPIY-AOIWGVFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 454.53, ALogP 2.2, HBA 6, HBD 2, PSA 121.61, QED 0.66
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.Cl
InChIKey: YKLAEILKLZLJBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 587.63, ALogP 6.72, HBA 7, HBD 2, PSA 87.45, QED 0.23
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1
InChIKey: FAARBONZNUWMQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 602.65, ALogP 7.11, HBA 7, HBD 3, PSA 99.48, QED 0.19
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.Cl
InChIKey: KYPPUOHHIJPYMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.63, ALogP 6.72, HBA 7, HBD 2, PSA 87.45, QED 0.23
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NS(=O)(=O)c6ccccc6)c5)nc5ccccn45)n3)cc2C1
InChIKey: SAKZRMKAJKEMKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 587.71, ALogP 5.99, HBA 8, HBD 2, PSA 104.52, QED 0.24
Compound (SMILES): CC(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
InChIKey: JMTLTJSFIRBAFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 596.71, ALogP 7.65, HBA 7, HBD 2, PSA 83.04, QED 0.2
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
InChIKey: KLEUWSFCKXAIKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 596.78, ALogP 6.92, HBA 8, HBD 2, PSA 100.11, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccccc5)c4)n3)cn2)CC1
InChIKey: SSDZABHFZHOZNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 654.82, ALogP 6, HBA 10, HBD 2, PSA 133.31, QED 0.2
Compound (SMILES): CCc1nc(-c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1
InChIKey: DFNROAQMFQXLQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 654.82, ALogP 5.46, HBA 10, HBD 1, PSA 124.52, QED 0.22
Compound (SMILES): COc1cc2[nH]c3c(c2cc1OC)C(c1cccc(O)c1)CNC3=O
InChIKey: GJYCQXUYBMVHOZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.36, ALogP 2.77, HBA 4, HBD 3, PSA 83.58, QED 0.69
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]c(-c4n[nH]c5ncc(N6CCN(C)CC6)cc45)nc3c2)c1
InChIKey: JPQRTCXNCDUECH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 467.58, ALogP 3.38, HBA 7, HBD 2, PSA 92.86, QED 0.41
Compound (SMILES): COc1cc2[nH]c3c(c2cc1OC)C(c1ccc(O)cc1)CNC3=O
InChIKey: OSLYOFBCHTXRNI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.36, ALogP 2.77, HBA 4, HBD 3, PSA 83.58, QED 0.69
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1
InChIKey: WPGPGSHSKIXAPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.55, ALogP 3.03, HBA 7, HBD 3, PSA 101.65, QED 0.38
Compound (SMILES): COc1cc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc(OC)c1OC
InChIKey: QYCHPDKQNUGKLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.4, ALogP 3.79, HBA 7, HBD 2, PSA 94.18, QED 0.53
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5c[nH]c6ncccc56)cc34)nc12
InChIKey: ASMMZUTXVOTFEU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.43, ALogP 4.19, HBA 5, HBD 3, PSA 108.16, QED 0.41
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1
InChIKey: NQGGTCWEGRNQNW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.43, ALogP 3.29, HBA 6, HBD 3, PSA 104.4, QED 0.43
Compound (SMILES): CCC(=O)Cc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: HNKJECQKYXUJJG-ODCIPOBUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 348.79, ALogP 3.01, HBA 7, HBD 1, PSA 99.69, QED 0.61
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)c3c2)c1
InChIKey: UTSGLAYQPMRERS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.39, ALogP 3.6, HBA 7, HBD 3, PSA 113.63, QED 0.4
Compound (SMILES): CCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1
InChIKey: GTUCRTXIDXWWAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.61, ALogP 3.81, HBA 7, HBD 3, PSA 101.65, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCC7)c6)cc45)nc3c2)CC1
InChIKey: ZWWIKQPGGNSGJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 493.62, ALogP 3.91, HBA 7, HBD 2, PSA 92.86, QED 0.38
Compound (SMILES): CCNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIKey: GDVVORARMGIDKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.45, ALogP 3.92, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): CN(C)CCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIKey: VJNBQLJMZOWUIM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.45, ALogP 3.87, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(Nc4ccc(CCN5CCCC5)cc4)n3)c2c1
InChIKey: QXFVBAFHAZNZRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.49, ALogP 4.4, HBA 5, HBD 2, PSA 69.73, QED 0.52
Compound (SMILES): CC(=O)N(Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C1CC1
InChIKey: WNVSPPALEQAZJV-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.97, ALogP 1.96, HBA 6, HBD 4, PSA 110.46, QED 0.49
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIKey: OHJCNWPGNDINQX-VOTSOKGWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.3, ALogP 1.95, HBA 6, HBD 1, PSA 98.35, QED 0.67
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(C(=O)OC)c2)nc[nH]c1=O
InChIKey: QYYNXIMOQZWWQX-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.93, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIKey: LYJNZBRAJCHDGK-VMPITWQZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 270.29, ALogP 2.47, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIKey: PADARNAVOBRVOT-CMDGGOBGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 300.31, ALogP 2.45, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIKey: INJNYNMHFXYCNF-BJMVGYQFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.37, ALogP 3.46, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIKey: NZASBTAKGQGLLK-ZHACJKMWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.4, ALogP 3.44, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccccc2Cl)nc[nH]c1=O
InChIKey: LVPPUFDKTZTJAE-VOTSOKGWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.71, ALogP 2.82, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccccc2Cl)nc[nH]c1=O
InChIKey: BHENOHBDHAIRNL-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.73, ALogP 2.79, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIKey: ZQJCDRBQFXCJDT-FARCUNLSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 274.25, ALogP 2.3, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIKey: QEZLIRHKEVYMIA-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.28, ALogP 2.28, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): COC(=O)c1cc(OC)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: LMOBXFATXIKNGH-GQCTYLIASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.96, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(OC)cc2C(=O)OC)nc[nH]c1=O
InChIKey: PKVWPXXBPCAJGP-SOFGYWHQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.35, ALogP 1.93, HBA 8, HBD 1, PSA 116.81, QED 0.58
Compound (SMILES): COc1cccc(OC)c1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: DVKXVIMUJBFBLN-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 2.18, HBA 6, HBD 1, PSA 90.51, QED 0.82
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2c(OC)cccc2OC)nc[nH]c1=O
InChIKey: CYUCBISIFYYGFM-CMDGGOBGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.34, ALogP 2.16, HBA 7, HBD 1, PSA 99.74, QED 0.61
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIKey: CKMUONQWFJZWIR-AATRIKPKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 281.27, ALogP 2.04, HBA 5, HBD 1, PSA 95.84, QED 0.86
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIKey: AEHISJUBNFIIOW-VOTSOKGWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.3, ALogP 2.01, HBA 6, HBD 1, PSA 105.07, QED 0.67
Compound (SMILES): CN1CCN(CCc2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: BTJITFMVUQWQSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.53, ALogP 3.55, HBA 6, HBD 2, PSA 72.97, QED 0.5
Compound (SMILES): O=C(NC1CC1)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: GZQUZKPBWQXSNS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.49, ALogP 4.61, HBA 5, HBD 3, PSA 112.24, QED 0.37
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ncc(Br)cc45)nc3c2)CC1
InChIKey: VFUOAFPVUMYTLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.3, ALogP 3.02, HBA 5, HBD 2, PSA 76.73, QED 0.53
Compound (SMILES): Cc1cc(CCN(C)C)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: AJXWMOBTVSWXRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.48, ALogP 4.18, HBA 5, HBD 2, PSA 69.73, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: ZNVDBBVEXDCYGV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.53, ALogP 5.24, HBA 5, HBD 3, PSA 112.24, QED 0.33
Compound (SMILES): CN1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: ZXJVGIRMWDPLJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 308.39, ALogP 2.53, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIKey: NSRVFPDCHVTNBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.42, ALogP 3.53, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cc[nH]c5)cc34)nc12
InChIKey: TUJOCGINXRWCJT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.38, ALogP 3.64, HBA 4, HBD 3, PSA 95.27, QED 0.46
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN6CCOCC6)c5)cc34)nc12
InChIKey: ALILOIODWQEXHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.52, ALogP 3.54, HBA 7, HBD 2, PSA 104.84, QED 0.4
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCCCC3)ccc2[nH]1
InChIKey: QADLZNLIKZMUHL-UVHMKAGCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 4246 nM (pChEMBL 5.369999885559082)
Descriptors: MW 426.5, ALogP 4.01, HBA 7, HBD 2, PSA 101.65, QED 0.32
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(O)cc1
InChIKey: MSKXHWJAZYBXPA-OMCISZLKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 9204 nM (pChEMBL 5.039999961853027)
Descriptors: MW 260.25, ALogP 1.54, HBA 7, HBD 2, PSA 102.85, QED 0.64
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCOCC4)n3)c2c1
InChIKey: RTOLQQKUEMLIGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.61, HBA 5, HBD 2, PSA 75.72, QED 0.78
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCC(O)CC2)n1
InChIKey: KFRUZRAQPBNGME-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 505.6, ALogP 3.68, HBA 8, HBD 4, PSA 136.13, QED 0.3
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: XOXLQQMYDRDXNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 534.65, ALogP 2.83, HBA 9, HBD 4, PSA 139.37, QED 0.26
Compound (SMILES): Cc1nc(NCCN(C)C)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1
InChIKey: KGUQOJDXSGGMCR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.61, ALogP 3.69, HBA 8, HBD 4, PSA 127.93, QED 0.26
Compound (SMILES): Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1
InChIKey: WHZMCJZHYNRDAM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.65, ALogP 3.46, HBA 9, HBD 4, PSA 137.16, QED 0.24
Compound (SMILES): Cc1nc(NCCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1
InChIKey: FMECAVUOMUCKKM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 548.67, ALogP 3.85, HBA 9, HBD 4, PSA 137.16, QED 0.21
Compound (SMILES): Cc1c2c(n3c1CCCN[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: NPICSXCYDBJDTM-HOTGVXAUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.57, ALogP 3.76, HBA 5, HBD 3, PSA 89.15, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCNC[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: BDFNVHFLLPLTRV-ZBFHGGJFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.57, ALogP 3.62, HBA 5, HBD 3, PSA 89.15, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCCN(C)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: XXAWNLULHYRRBI-IRXDYDNUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.6, ALogP 4.11, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): Cc1c2c(n3c1CCN(C)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: UYHYKUQARKBKHF-WBVHZDCISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.6, ALogP 3.96, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): Cc1c2c(n3c1CCCN(CCO)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: HGNIKZYVUYNHHF-ROUUACIJSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.63, ALogP 3.47, HBA 6, HBD 3, PSA 100.59, QED 0.64
Compound (SMILES): Cc1c2c(n3c1CCN(CCO)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: KVCRXCKHFUBLBP-AEFFLSMTSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 466.63, ALogP 3.33, HBA 6, HBD 3, PSA 100.59, QED 0.64
Compound (SMILES): CC(=O)N1CCCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)[C@@H]1C)CC(C)(C)CC3=O
InChIKey: MMJUEHBYHKCNKW-IRXDYDNUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 464.61, ALogP 4.02, HBA 5, HBD 2, PSA 97.43, QED 0.67
Compound (SMILES): CC(=O)N1CCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)[C@H](C)C1)CC(C)(C)CC3=O
InChIKey: JNXQZEQTCNUMCM-WBVHZDCISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.61, ALogP 3.88, HBA 5, HBD 2, PSA 97.43, QED 0.67
Compound (SMILES): Cc1c2c(n3c1CCCN(C(=O)CN)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RGXUGCVLZOLOQG-IRXDYDNUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479.63, ALogP 2.96, HBA 6, HBD 3, PSA 123.45, QED 0.61
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)CN)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: QRUWUQGHACTCGO-WBVHZDCISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 479.63, ALogP 2.82, HBA 6, HBD 3, PSA 123.45, QED 0.61
Compound (SMILES): Cc1c2c(n3c1CCCN(C(=O)CO)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: GUYAKTTZJAARFK-IRXDYDNUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 480.61, ALogP 3, HBA 6, HBD 3, PSA 117.66, QED 0.61
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)CO)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: ZNHZHSANEXQZND-WBVHZDCISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 480.61, ALogP 2.85, HBA 6, HBD 3, PSA 117.66, QED 0.61
Compound (SMILES): COCCC(=O)N1CCCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)[C@@H]1C)CC(C)(C)CC3=O
InChIKey: RBWHSVCFANTGQI-OALUTQOASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 508.66, ALogP 4.04, HBA 6, HBD 2, PSA 106.66, QED 0.65
Compound (SMILES): COCCC(=O)N1CCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)[C@H](C)C1)CC(C)(C)CC3=O
InChIKey: YCWFAWGWYOUCKZ-MJGOQNOKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 508.66, ALogP 3.9, HBA 6, HBD 2, PSA 106.66, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@H](C)N)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: JSSUIPOIXFFFQU-NJAFHUGGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.65, ALogP 3.21, HBA 6, HBD 3, PSA 123.45, QED 0.59
Compound (SMILES): CC[C@H](N)C(=O)N1CCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)[C@H](C)C1)CC(C)(C)CC3=O
InChIKey: POLHEQGIVQDPGA-MMOPVJDHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.68, ALogP 3.6, HBA 6, HBD 3, PSA 123.45, QED 0.59
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@@H](N)C(C)C)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WPQWDLRSWWBTSS-QZXAKIBKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.71, ALogP 3.84, HBA 6, HBD 3, PSA 123.45, QED 0.57
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)C(C)(C)N)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RXKNSFZSSAIGRV-AEFFLSMTSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.68, ALogP 3.6, HBA 6, HBD 3, PSA 123.45, QED 0.57
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)C1(N)CC1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RENRGENBCMHTBB-AEFFLSMTSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 505.66, ALogP 3.35, HBA 6, HBD 3, PSA 123.45, QED 0.58
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)C1(N)CCCC1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: OQCZXOJFRLBCCF-QUCCMNQESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.72, ALogP 4.13, HBA 6, HBD 3, PSA 123.45, QED 0.54
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@@H]1CCCN1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: KRHCYUXPGWYNDE-LZNRXBQRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.69, ALogP 3.61, HBA 6, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@H]1CCCN1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: KRHCYUXPGWYNDE-ZWCUEREDSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 519.69, ALogP 3.61, HBA 6, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@@H]1C[C@H](F)CN1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: KVSGQPCLHVYQMQ-LDQAXMLRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 537.68, ALogP 3.56, HBA 6, HBD 3, PSA 109.46, QED 0.54
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@H](C)O)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WGTWKBHDMIJGNZ-NJAFHUGGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 494.64, ALogP 3.24, HBA 6, HBD 3, PSA 117.66, QED 0.59
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@@H](O)C(C)C)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: ZRAYVGSXRWTSBW-QZXAKIBKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 522.69, ALogP 3.88, HBA 6, HBD 3, PSA 117.66, QED 0.57
Compound (SMILES): Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SMRMUZBGCWSILN-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP -0.66, HBA 10, HBD 4, PSA 148.77, QED 0.56
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCOCCc3ccccc3)c2s1
InChIKey: UOORDUXSYBHJCF-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.61, ALogP 3.3, HBA 7, HBD 4, PSA 94.58, QED 0.3
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3ccccc3)c2s1
InChIKey: GIBUZEJUJJDWTJ-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.61, ALogP 3.3, HBA 7, HBD 4, PSA 94.58, QED 0.3
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCCOCCc3ccccc3)c2s1
InChIKey: KRCTVIVPCMLXBB-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.64, ALogP 3.69, HBA 7, HBD 4, PSA 94.58, QED 0.27
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3cccc4ccccc34)c2s1
InChIKey: FAXCNWHLDSZHPC-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.67, ALogP 4.45, HBA 7, HBD 4, PSA 94.58, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3ccccc3)c2s1
InChIKey: FMJYIEYLOQSTQE-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.54, ALogP 2.58, HBA 7, HBD 4, PSA 103.81, QED 0.31
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1
InChIKey: SEPHEVMRHYRRLS-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 C22V mutant using [gamma-32P] ATP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.72, ALogP 2.93, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cnc[nH]1
InChIKey: QNMQWPKCKDFOCO-WCIBSUBMSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.71, ALogP 2.32, HBA 3, HBD 2, PSA 74.85, QED 0.52
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)CCl)cc21
InChIKey: VIRXUWUAZFKQHO-WZUFQYTHSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.73, ALogP 2.63, HBA 3, HBD 2, PSA 74.85, QED 0.52
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)Nc3ccc(C(=O)CCl)cc32)[nH]1
InChIKey: YRILYOCSQCFEQY-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.79, ALogP 3.19, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)N(C)c3ccc(C(=O)CCl)cc32)[nH]1.Cl
InChIKey: PWNZGIMLTAADEG-MGAWDJABSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 343.81, ALogP 3.22, HBA 3, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)Nc3ccc(C(C)=O)cc32)[nH]1
InChIKey: FXNNXPZDNVYJBC-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.34, ALogP 2.98, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: KWJAATQOHSNKKF-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 277.28, ALogP 2.08, HBA 2, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: IMKRRDCNKBSOFS-SDQBBNPISA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 278.27, ALogP 1.47, HBA 3, HBD 3, PSA 86.88, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: YNNDMPDXHLCLFI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: OLFHWLBNRYMRHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
InChIKey: OMYNTAVJGIMZEG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: BUKMKYKVQNZQIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: UNFFXYYRKZXWTB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: GILABDHBGLUSKX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: OUJHBERYAUVLTC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)c1
InChIKey: SUFPUHQDHNFGBV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c1
InChIKey: VSHYUOKXZPCJBR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)c1
InChIKey: BKBCRSVWCIXPKU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)c1
InChIKey: HMPLJYASSILSDF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53