lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)c12
InChIKey: ZAXFYYCHCGZIPG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Br)CC4)cc3)c12
InChIKey: WKBRCCPYCFUNGN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.39, ALogP 4.17, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: OARPIMGPDHHINQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 3.43, HBA 6, HBD 2, PSA 113.78, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: ZCYQLRDWLRATNH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.49, ALogP 4.43, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)c12
InChIKey: DLMIIYCRVDADKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.47, ALogP 3.69, HBA 4, HBD 2, PSA 95.32, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1
InChIKey: KCUAKLOMKSBNGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: NVMRBEYXROKPDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)cc3)c12
InChIKey: ZINZLVSCZRWBEX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: WIHSVHRTKIJYHV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 22760 nM (pChEMBL 4.639999866485596)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: OBKUJVHSKFHNGQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)c12
InChIKey: ZTVNFUOGJMGURB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 435.43, ALogP 3.25, HBA 4, HBD 4, PSA 112.9, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Br)cc3)c12
InChIKey: OKHCJZLKVVFPLZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: CJZDHNAPSGIJPC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: VXPRMSHSUFWMNM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 467.45, ALogP 3.99, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4cccc(F)c4)cc3)c12
InChIKey: BTKHONUFMBVYKL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.44, ALogP 3.11, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: BNQMUNINUMWZQI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: XZYNVPHYHRRQKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): NC[C@@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: LCQJTGTYLDIXSS-IAGOWNOFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.39, ALogP 2.84, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): NC[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: LCQJTGTYLDIXSS-DLBZAZTESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 275.39, ALogP 2.84, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): NCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: SINNKSZURBXUGH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 269.34, ALogP 2.3, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12
InChIKey: KFUPFXKVTHKTDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.38, ALogP 4.72, HBA 4, HBD 2, PSA 95.32, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)cc3)c12
InChIKey: KEQJVXCNVVFRCN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: QBKQOZLUYDVLES-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)c12
InChIKey: ZAXFYYCHCGZIPG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Br)CC4)cc3)c12
InChIKey: WKBRCCPYCFUNGN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 504.39, ALogP 4.17, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: ZCYQLRDWLRATNH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 94570 nM (pChEMBL 4.019999980926514)
Descriptors: MW 493.49, ALogP 4.43, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)c12
InChIKey: DLMIIYCRVDADKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 83520 nM (pChEMBL 4.079999923706055)
Descriptors: MW 461.47, ALogP 3.69, HBA 4, HBD 2, PSA 95.32, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1
InChIKey: KCUAKLOMKSBNGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: NVMRBEYXROKPDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)cc3)c12
InChIKey: ZINZLVSCZRWBEX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 65630 nM (pChEMBL 4.179999828338623)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: WIHSVHRTKIJYHV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: OBKUJVHSKFHNGQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)c12
InChIKey: ZTVNFUOGJMGURB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 75290 nM (pChEMBL 4.119999885559082)
Descriptors: MW 435.43, ALogP 3.25, HBA 4, HBD 4, PSA 112.9, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Br)cc3)c12
InChIKey: OKHCJZLKVVFPLZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: CJZDHNAPSGIJPC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 28790 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: VXPRMSHSUFWMNM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 56270 nM (pChEMBL 4.25)
Descriptors: MW 467.45, ALogP 3.99, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: BNQMUNINUMWZQI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: XZYNVPHYHRRQKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RXTJARVVLVNJNC-OHKUXPBOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 968.13, ALogP -0.55, HBA 10, HBD 13, PSA 370, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PTGQMXBBAJPDIZ-PKAIDYEGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 35160 nM (pChEMBL 4.449999809265137)
Descriptors: MW 735.93, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IMEWSSLMOWYFKD-VRMBYBHGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 995.2, ALogP -0.12, HBA 11, HBD 11, PSA 323.37, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NKMJBNPKZAWEFD-NKZKHMIMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 749.96, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XGNKIGWUPOAWNI-YUFMXMPISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 664.85, ALogP 2.08, HBA 7, HBD 6, PSA 168.97, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JQHXARUONDTYNS-YNUAGZMFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 763.98, ALogP 1.67, HBA 8, HBD 8, PSA 222.08, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-OKHDLFTQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-DAWFICEKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22280 nM (pChEMBL 4.650000095367432)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C3CCN(C)CC3)CC2)cc1
InChIKey: WZHGXEKLRLLXRU-VDNGAWCISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 761.03, ALogP 1.74, HBA 8, HBD 6, PSA 193.22, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: PWLGWEMDKJZRBW-VJPAEBCTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 17440 nM (pChEMBL 4.760000228881836)
Descriptors: MW 683.92, ALogP 1.38, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: KUWYRRSXPGXTAI-SQDOHCJTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)[C@@H]1C.c1ccncc1
InChIKey: QANRTEIMNWZQFY-QEOQLPNRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 467.63
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)[C@@H]1C
InChIKey: DVPOBVZOHAGQGR-SPOFZMPASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.54, ALogP 4.2, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)[C@@H]1C.c1ccncc1
InChIKey: SBEAQLAWENSUIP-ICKNYMOQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 453.65
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)[C@@H]1C
InChIKey: IRGDTFDMPBWMMN-NLMUFCCYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 394.55, ALogP 4.68, HBA 4, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIKey: NDADAGWROXXQHK-KHHUZEKWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 394.51, ALogP 3.96, HBA 5, HBD 1, PSA 89.9, QED 0.71
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: DGEYHFWZMJYDLB-OGVPJBRJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 439.62
Compound (SMILES): COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIKey: RNFWTYRCQRDWAH-MVCAKEEGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 380.53, ALogP 4.43, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 395.57
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIKey: SQMULUMIKGAUHR-IRODIIKFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1a/GluN2B co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 336.47, ALogP 4.42, HBA 3, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: DEFAYNRLVWAXIN-GBYJYRDPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 31340 nM (pChEMBL 4.5)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: ASFDWCMXZHPPAH-JGKWCCMASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22420 nM (pChEMBL 4.650000095367432)
Descriptors: MW 711.98, ALogP 2.16, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CC2CCNCC2)cc1
InChIKey: BCIGLCKWKIPDLT-XLQDAESGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.88, ALogP 1.79, HBA 7, HBD 8, PSA 204.32, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCNCC2)cc1
InChIKey: HJHJTXDLUSVMRQ-XLQDAESGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 652.87, ALogP 2.01, HBA 7, HBD 8, PSA 204.32, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCN(C)CC2)cc1
InChIKey: RZAPXYCGYWBHRY-VJPAEBCTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 666.89, ALogP 2.35, HBA 7, HBD 7, PSA 195.53, QED 0.08
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(C)C2CCCNC2)cc1
InChIKey: SKXKXLCLBGQWQM-YPBBTIAZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 683.92, ALogP 1.43, HBA 8, HBD 8, PSA 207.56, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC2CCNCC2)cc1
InChIKey: ITWYQGFOJBTGHP-XLQDAESGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.9, ALogP 1.09, HBA 8, HBD 9, PSA 216.35, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(C)C2CCNCC2)cc1
InChIKey: HUNNYECWHMENPS-STJKXBAKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 683.92, ALogP 1.43, HBA 8, HBD 8, PSA 207.56, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DAKDLEPIVSHAHD-HYFAYLNHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 765.96, ALogP 1.03, HBA 9, HBD 10, PSA 251.1, QED 0.05
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)[C@@H](C)CC)ccc1CN1CCNCC1
InChIKey: WXYUVVULEOHOBQ-NLQTYAGUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 794.01, ALogP 1.73, HBA 9, HBD 9, PSA 240.1, QED 0.04
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1
InChIKey: PCUJQESXFBYXJB-KEKPXRHTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 679.87, ALogP 0.64, HBA 8, HBD 8, PSA 219, QED 0.06
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)ccc1CN1CCNCC1
InChIKey: ASISNHBONPBCOR-FNTJJFKWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22610 nM (pChEMBL 4.650000095367432)
Descriptors: MW 707.92, ALogP 1.33, HBA 8, HBD 7, PSA 208, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@@H]2C)c(O)c1
InChIKey: SYRNCZRHVLTIBE-IDXQXUJMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 685.9, ALogP 0.74, HBA 9, HBD 9, PSA 227.79, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FZRGXXPJQBAEEG-FBUQYSLZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 31340 nM (pChEMBL 4.5)
Descriptors: MW 750.94, ALogP 2.05, HBA 8, HBD 9, PSA 236.86, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1
InChIKey: QDHMBXKWFOTNLY-OGCBTBFQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 40380 nM (pChEMBL 4.389999866485596)
Descriptors: MW 664.85, ALogP 1.66, HBA 7, HBD 7, PSA 204.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YZHAKWIDOWLUNK-FTESWJSKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22420 nM (pChEMBL 4.650000095367432)
Descriptors: MW 780.97, ALogP 2.06, HBA 9, HBD 9, PSA 246.09, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(OC2CCNCC2)cc(OC2CCNCC2)c1
InChIKey: NPTRZQAOMHZECR-OQMYMAOZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 755.99, ALogP 1.51, HBA 10, HBD 9, PSA 234.81, QED 0.05
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(OC2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-LANYYJDVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: CJOPBFDUHIHVCL-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 575.66, ALogP 3.38, HBA 6, HBD 2, PSA 77.15, QED 0.47
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: QEJKKHFGBNUEGG-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 576.65, ALogP 2.78, HBA 7, HBD 2, PSA 90.04, QED 0.47
Compound (SMILES): Cl.Cl.NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIKey: JDOGVWLLUZMUDG-ROPHLPQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 534.61, ALogP 3.47, HBA 5, HBD 2, PSA 87.9, QED 0.48
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(O[C@H]2CCNC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: JGXONZYGLFOACC-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 576.64, ALogP 3.71, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(O[C@@H]2CCNC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: JGXONZYGLFOACC-IBUTWNQASA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 576.64, ALogP 3.71, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(C2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: IQUGJRPCBAAGDG-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 574.67, ALogP 4.44, HBA 5, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)CC1
InChIKey: RXRBLRCCNYAAIZ-ROPHLPQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 593.65, ALogP 3.52, HBA 6, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): CC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: DWGJLVUQLNCYRY-NLLOFFCTSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 577.75, ALogP 3.87, HBA 6, HBD 2, PSA 77.15, QED 0.54
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1
InChIKey: UBAYHYITHIIIFH-ATKMAISXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 631.72, ALogP 4.41, HBA 6, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): CC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: YHVXGHALLZNKKK-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 591.77, ALogP 4.26, HBA 6, HBD 2, PSA 77.15, QED 0.52
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1
InChIKey: JAKZRHAUBCUJGJ-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 599.7, ALogP 3.87, HBA 6, HBD 2, PSA 77.15, QED 0.53
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1
InChIKey: CONZRLVBAAEYKM-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 549.69, ALogP 3.23, HBA 6, HBD 2, PSA 77.15, QED 0.58
Compound (SMILES): Cl.Cl.O=C(c1cc(Cl)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: DKLKIKOVGZDCRF-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 580.17, ALogP 4.14, HBA 6, HBD 2, PSA 77.15, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1.Cl.Cl
InChIKey: BMPLXOXVSNACLI-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 559.76, ALogP 3.79, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): Cl.Cl.O=C(c1cc(N2CCNCC2)cc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: DIHXHUVHIBJACI-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 613.73, ALogP 4.5, HBA 6, HBD 2, PSA 77.15, QED 0.5
Compound (SMILES): Cl.Cl.O=C(c1cc(Br)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: GTRWSORJTPEMSB-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 624.62, ALogP 4.25, HBA 6, HBD 2, PSA 77.15, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RXTJARVVLVNJNC-OHKUXPBOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 968.13, ALogP -0.55, HBA 10, HBD 13, PSA 370, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PTGQMXBBAJPDIZ-PKAIDYEGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 23820 nM (pChEMBL 4.619999885559082)
Descriptors: MW 735.93, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IMEWSSLMOWYFKD-VRMBYBHGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 995.2, ALogP -0.12, HBA 11, HBD 11, PSA 323.37, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NKMJBNPKZAWEFD-NKZKHMIMSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 749.96, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05