lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: SICGXIYTLNIGLG-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.49, ALogP 3.93, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): Oc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: UFXCEAJTAFSFJV-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.47, ALogP 4.05, HBA 6, HBD 3, PSA 95.95, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: PXZVRKSGUYKVGK-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.5, ALogP 3.45, HBA 6, HBD 3, PSA 118.81, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: CUEWSGPOORVNOX-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.56, ALogP 3.75, HBA 7, HBD 2, PSA 109.86, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: UZKVHHUKSZZZFF-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.58, ALogP 3.72, HBA 7, HBD 3, PSA 121.89, QED 0.36
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCCCC4)n3)c2c1
InChIKey: RUHYOXVTSYTTBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.43, ALogP 4.96, HBA 4, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): NC1CCCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIKey: HWIDISMNBLRQNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.44, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)s3)cc2)[nH]1)C(C)C
InChIKey: YCBGAHFPRWRCEG-VDNLBMKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 829.06, ALogP 7.99, HBA 10, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCC(O)CNc1c2c(nc3ccccc13)CCCC2
InChIKey: RLKXGYRMBHDXLP-ZRDIBKRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 20 mins before butylthicoline iodide substrate addition by Ellman's assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 433.51, ALogP 3.13, HBA 6, HBD 5, PSA 114.71, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCC(O)CNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FCDQKYLJUPTKRI-UXBLZVDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 20 mins before butylthicoline iodide substrate addition by Ellman's assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.95, ALogP 3.78, HBA 6, HBD 5, PSA 114.71, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(O)CNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: RDJOOCOIKQABAX-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 20 mins before butylthicoline iodide substrate addition by Ellman's assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.54, ALogP 3.43, HBA 6, HBD 4, PSA 103.71, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(O)CNc2c3c(nc4cc(Cl)ccc24)CCCC3)ccc1O
InChIKey: PRAUMCUHZYERBF-YRNVUSSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 20 mins before butylthicoline iodide substrate addition by Ellman's assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 481.98, ALogP 4.08, HBA 6, HBD 4, PSA 103.71, QED 0.36
Compound (SMILES): O=C(CCCCC1CCSS1)NCC(O)CNc1c2c(nc3ccccc13)CCCC2
InChIKey: PDYJCWAZIZYPDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 20 mins before butylthicoline iodide substrate addition by Ellman's assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 459.68, ALogP 4.72, HBA 6, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): O=C(CCCCC1CCSS1)NCC(O)CNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QCXDJUMPSGXJCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 20 mins before butylthicoline iodide substrate addition by Ellman's assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 494.13, ALogP 5.37, HBA 6, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-OHBRCZGKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-QQXSKIMKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-WGOQTCKBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-JWGURIENSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-CJLVFECKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-QLYXXIJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-YYADALCUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CC(C)C/C=C1\CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UFWORHAWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-QLYXXIJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-YYADALCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-QLYXXIJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-YYADALCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ALPHVNEASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ZHWZMQKBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-XYGWBWBKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-PCLIKHOPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1\CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-NJNXFGOHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1/CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-DAFNUICNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZDSMJEWNLYMIFP-AJJIMLHCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 933.13, ALogP -5.22, HBA 13, HBD 17, PSA 442.86, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: MQWYGEKTAREIIH-AJJIMLHCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 934.11, ALogP -4.62, HBA 13, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccsc1)C(=O)NCC(=O)O
InChIKey: ALCIVCHUGJJMEH-XMKWUEEFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 940.14, ALogP -4.56, HBA 14, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO
InChIKey: PXJINPKXXPQABF-CXZRMZRFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 948.14, ALogP -4.23, HBA 13, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccsc1)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO
InChIKey: JJAGEMUIGMCACE-RQKKIUEJSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 954.17, ALogP -4.17, HBA 14, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: KODCFGZNOQNQQL-XMKWUEEFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 891.04, ALogP -5.61, HBA 13, HBD 15, PSA 424.05, QED 0.02
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: DASVKFDFQSFIBO-HIVOPPDNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1046.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RFILUVYKOZQZIU-GXTUSLNOSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to cyclin A2 (174 to 432) (unknown origin) by fluorescence polarization assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1040.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QNAMMETVWAXXEU-YNAZAZDCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 40460 nM (pChEMBL 4.389999866485596)
Descriptors: MW 704.87, ALogP -0.62, HBA 8, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KEVSBFTXSHVDRU-YNAZAZDCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 15760 nM (pChEMBL 4.800000190734863)
Descriptors: MW 704.87, ALogP -0.62, HBA 8, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GZYUAPCXEAGHHQ-LSXSSXCESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 33760 nM (pChEMBL 4.46999979019165)
Descriptors: MW 689.9, ALogP 0.28, HBA 8, HBD 9, PSA 244.86, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MWSUUHVWISZULV-BLECARSGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 717.92, ALogP -0.46, HBA 8, HBD 11, PSA 294.73, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LKGBHDUKJUKYNW-YNAZAZDCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 644.82, ALogP 0.44, HBA 7, HBD 8, PSA 232.83, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MOFAUPUCKHPSGQ-YTZISMEFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.75, ALogP -0.43, HBA 7, HBD 9, PSA 241.62, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PHHDDWOYTXQCGT-HEZDJTGRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 28760 nM (pChEMBL 4.539999961853027)
Descriptors: MW 618.78, ALogP -0.04, HBA 7, HBD 9, PSA 241.62, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN(CN(C)C)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LNTXENPXXNDZQX-IYBBNNOUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 661.85, ALogP -0.2, HBA 8, HBD 8, PSA 236.07, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(CN(C)C)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HFHSADWQOWUQCR-YXFUMQBZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.88, ALogP 0.19, HBA 8, HBD 8, PSA 236.07, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNTRGLDNCNNCBL-TUFLPTIASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.73, ALogP -1.33, HBA 7, HBD 11, PSA 274.42, QED 0.05
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: HPGGAFNAFQGXAT-CMOCDZPBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 21170 nM (pChEMBL 4.670000076293945)
Descriptors: MW 604.76, ALogP -0.94, HBA 7, HBD 11, PSA 274.42, QED 0.05
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: QCLWTBDXZHNYRL-MLCQCVOFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 20240 nM (pChEMBL 4.690000057220459)
Descriptors: MW 661.81, ALogP -1.83, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: IXBSFZVUSPBONC-VUBDRERZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 722.82, ALogP -2.83, HBA 9, HBD 13, PSA 346.61, QED 0.03
Compound (SMILES): CC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: JEXKZQKJYGPADI-MLCQCVOFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 45580 nM (pChEMBL 4.340000152587891)
Descriptors: MW 618.78, ALogP -0.6, HBA 7, HBD 10, PSA 265.63, QED 0.05
Compound (SMILES): CC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: AUFCDCQAZHQIQO-MLCQCVOFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 81130 nM (pChEMBL 4.090000152587891)
Descriptors: MW 617.8, ALogP -1.2, HBA 7, HBD 10, PSA 271.42, QED 0.05
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: POIGRZXVXQDGIF-URORMMCBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 716.67, ALogP 2.91, HBA 8, HBD 5, PSA 207.43, QED 0.13
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: BUHJKKCXOJSBED-URORMMCBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 78250 nM (pChEMBL 4.110000133514404)
Descriptors: MW 715.69, ALogP 2.72, HBA 8, HBD 6, PSA 214.21, QED 0.07
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: MQVOHOLFYOMTFN-HVCNVCAESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.72, ALogP 2.78, HBA 9, HBD 6, PSA 214.21, QED 0.07
Compound (SMILES): C/N=C(\N)NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C
InChIKey: QAODYPOIWQECCA-RNXOBYDBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.74, ALogP 2.83, HBA 9, HBD 5, PSA 202.72, QED 0.08
Compound (SMILES): C/N=C(\NC)NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C
InChIKey: KBOKUMVNMADMJU-URORMMCBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 749.77, ALogP 3.09, HBA 9, HBD 5, PSA 188.73, QED 0.08
Compound (SMILES): CC/N=C(\N)NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C
InChIKey: ZLJOPEBRXPXYSH-URORMMCBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 749.77, ALogP 3.22, HBA 9, HBD 5, PSA 202.72, QED 0.07
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC2=NCCCN2)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: KKHQWMNBMNVCPP-MYKRZTLLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 761.78, ALogP 3.24, HBA 11, HBD 5, PSA 188.73, QED 0.13
Compound (SMILES): O=C(CCCc1ccccc1)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-GDLZYMKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(CCCc1ccccc1)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)c(C(=O)Nc3ccc(-c4ncc[nH]4)nc3)c2)c1
InChIKey: JTXHRRLLHCWTMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 427.46, ALogP 4.29, HBA 5, HBD 3, PSA 109, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(C(=O)Nc3ccc(-c4ncc[nH]4)nc3)c2)cc1
InChIKey: ORXPYRNFLBIKQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 427.46, ALogP 4.29, HBA 5, HBD 3, PSA 109, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2ccc(-c3ncc[nH]3)nc2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QEMXFLNJOAETGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 520.3, ALogP 6.3, HBA 4, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cccnc3c2)CC1
InChIKey: BWNCILWGOVXLSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3ccncc3c2)CC1
InChIKey: GMXDGBKZSVUQQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cnccc3c2)CC1
InChIKey: MHBRLAPRBOKPRC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cnc3ccccc3c2)CC1
InChIKey: HKZATBUOPOUTDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cnncc3c2)CC1
InChIKey: PBGUWLXRCIKEHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.46, ALogP 4.6, HBA 5, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cncnc3c2)CC1
InChIKey: NIFIPCWJINQXSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 444.46, ALogP 4.6, HBA 5, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cccnc23)CC1
InChIKey: ALENNFBMSAHHSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ccncc23)CC1
InChIKey: PXMHANUBFNTWEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIKey: UVRHQIVWBOGHIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of 45 degC heat-induced effect at 1 uM by FLIPR assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIKey: QMKHFKVDSKKFND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cncc3ccccc23)CC1
InChIKey: MKUBFCVRGJSXNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3nccnc23)CC1
InChIKey: PGLMMBBCRVXICN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 444.46, ALogP 4.6, HBA 5, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(OC)c1
InChIKey: ONIYXBSQSPCBOF-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: LBHYQEWSKRAEAF-AUNYAHLQSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1719.18
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C(=C\C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: KVPFDSGLDCUZJJ-NDIRCUANSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1945.45
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C(=C\C(=O)OCC)C(=O)OCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: CYNGYFICWTXOAM-ZUHDLFFQSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1889.35
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C(=C\C(=O)OC)C(=O)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: ZPTFEUQARRJYRZ-NDMKSFIXSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1861.29
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C=C\C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: MBOYCOYAHDIHFT-ICTHMWMYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 218.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1789.23
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C(=C\S(N)(=O)=O)c1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: PYLZVICDZAKHMN-LHLCAWFCSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1900.4
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C(=C\S(=O)(=O)C(C)(C)C)S(=O)(=O)C(C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: XPWYHNYAECWSTG-YAEVVNKOSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1985.57
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C(=C\C(N)=O)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: XGCSNAKBCKKBBT-GJVMSNTCSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1831.27
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS/C(=C\P(=O)(OCC)OCC)P(=O)(OCC)OCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: YBYQTCRIYLHTIS-SQTGNNPZSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Induction of human ferroportin degradation expressed in HEK293 cells after 24 hrs by flow cytometry
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2017.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3n2CCCN2CCCC2)cc1
InChIKey: BGTMDOBDRKDABQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 362.48, ALogP 4.08, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n1CCN1CCCC1
InChIKey: BKYWONSHBPAJKO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.45, ALogP 3.31, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(F)cc1
InChIKey: VVPWLARQAKUWAS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 352.41, ALogP 3.52, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccccc1F
InChIKey: ONKPVKZKHPVZII-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.41, ALogP 3.52, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIKey: QBCRQEDTANRWSQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.43, ALogP 3.26, HBA 5, HBD 1, PSA 73.95, QED 0.76
Compound (SMILES): N#Cc1ccccc1C(=O)Nc1nc2ccccc2n1CCN1CCCC1
InChIKey: RFFWFPSPKQSIOR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 359.43, ALogP 3.26, HBA 5, HBD 1, PSA 73.95, QED 0.76
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: UJROZOSIFQXQMZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 359.43, ALogP 3.26, HBA 5, HBD 1, PSA 73.95, QED 0.76
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIKey: OXUOKMOVKIGHHN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 392.46, ALogP 3.17, HBA 6, HBD 1, PSA 76.46, QED 0.65
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: OVYMRRDADOGSBE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.46, ALogP 3.17, HBA 6, HBD 1, PSA 76.46, QED 0.65
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIKey: UGBGFKPYESKXTB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.08, HBA 5, HBD 2, PSA 87.46, QED 0.69