lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(c(OCC(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1
InChIKey: JMVRJLZVEKQQFD-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 558.58, ALogP 2.14, HBA 8, HBD 2, PSA 122.87, QED 0.37
Compound (SMILES): CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1
InChIKey: ZADWXQMNNVICKB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo D473H mutant (unknown origin) expressed in mouse NIH3T3 cells cotransfected with Gli luciferase reporter gene assessed as Gli luciferase activity incubated for 48 hrs by Bright-Glo reagent based luciferase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.57, ALogP 2.44, HBA 8, HBD 2, PSA 122.87, QED 0.38
Compound (SMILES): COc1c(C(=O)NC2CCN(C(=O)CO)CC2)n(C)c2c3c(n(CC(=O)c4ccccc4)c(=O)c12)CCCC3
InChIKey: LCDSXPOUDBLIAX-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 534.61, ALogP 1.82, HBA 8, HBD 2, PSA 122.87, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: QQVLEBJNJDLCJQ-KQYNXXCUSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 312.24, ALogP -1.76, HBA 11, HBD 3, PSA 171.68, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(Cl)cc12
InChIKey: JTXAGHXRIBLWES-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 210.62, ALogP 2.46, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): COc1c(C)cnc(Cn2ccc3c(Cl)nc(N)nc32)c1C
InChIKey: LHLULKGITMTJMB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 317.78, ALogP 2.74, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc32)c1C
InChIKey: AMAPWHCRXIPWMV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.88, ALogP 4.4, HBA 6, HBD 1, PSA 78.85, QED 0.52
Compound (SMILES): C#Cc1cn(Cc2ncc(C)c(OC)c2C)c2nc(N)nc(Cl)c12
InChIKey: KZFNSFSFTNJMTD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.8, ALogP 2.72, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: DYMCPZUMHDKYMJ-VMEZTKJJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1133.4
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCNc1c(NCCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c(=O)c1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: PULWOOHDWSXOEH-VMEZTKJJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1195.47
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LRNZKCQDLCPNFM-MFIZJPQKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1191.44
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: CJVMMTVGMCZTJT-QJSXJWEKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 1359.78
Compound (SMILES): O=C1S[C@H]2[C@H](O)[C@H](O)[C@H](O)CN2C1=O
InChIKey: SGZCEBTUJNPUIW-HCRRSRSNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase incubated for 1 hr by colorimetric assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 219.22, ALogP -2.49, HBA 6, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): O=C1C[S+]([O-])[C@H]2[C@H](O)[C@H](O)[C@H](O)CN12
InChIKey: KPDYJBXYJXGSDV-ZMGHLLOLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase incubated for 1 hr by colorimetric assay
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 221.23, ALogP -3, HBA 5, HBD 3, PSA 104.06, QED 0.38
Compound (SMILES): O=C1C(O)S[C@H]2[C@H](O)[C@H](O)[C@H](O)CN12
InChIKey: MHIDIVMWDXNYMZ-OAYFZJBISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase incubated for 1 hr by colorimetric assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 221.23, ALogP -2.7, HBA 6, HBD 4, PSA 101.23, QED 0.36
Compound (SMILES): O=C1S[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN2C1=O
InChIKey: SGZCEBTUJNPUIW-ZGEUXELVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase incubated for 1 hr by colorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 219.22, ALogP -2.49, HBA 6, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): O=C1C[S+]([O-])[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12
InChIKey: KPDYJBXYJXGSDV-IEMQSKJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase incubated for 1 hr by colorimetric assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 221.23, ALogP -3, HBA 5, HBD 3, PSA 104.06, QED 0.38
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12
InChIKey: ZPMXCTSMZFCELU-DEIVJSAASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 925.86, ALogP 3.86, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12
InChIKey: IKNUYGJLHHAVHT-VFBNHSMVSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus GyrB
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 939.88, ALogP 4.17, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: PTTHINUSKBXVQQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.57, ALogP 5.09, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): N#CC(CCN1CCC(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VEFWRMMQEHDNJT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.54, ALogP 5.77, HBA 2, HBD 0, PSA 27.03, QED 0.54
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: CMWXNQGRYHAOPT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.59, ALogP 5.81, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: VXPUAJALRVCLNP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 304.44, ALogP 4.37, HBA 2, HBD 0, PSA 27.03, QED 0.82
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCc2ccccc2)CC1
InChIKey: JIUNTGIKLXHBHH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.49, ALogP 4.22, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): N#CC(CCN1CCN(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VIFMNVDJPVBVHB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.52, ALogP 4.71, HBA 3, HBD 0, PSA 30.27, QED 0.62
Compound (SMILES): N#CC(CCN1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: LXNLYLQRWWJKDY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.55, ALogP 4.7, HBA 3, HBD 0, PSA 30.27, QED 0.58
Compound (SMILES): N#CC(CCN1CC=C(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: IFQNYCVYXFNQND-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.52, ALogP 5.68, HBA 2, HBD 0, PSA 27.03, QED 0.55
Compound (SMILES): N#CC(CCN1CCC(O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: OTIRSAHHBSNELX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.53, ALogP 4.87, HBA 3, HBD 1, PSA 47.26, QED 0.65
Compound (SMILES): N#CC(CCN1CCC(O)CC1)(c1ccccc1)c1ccccc1
InChIKey: ARJFPJPBYJCZTA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.44, ALogP 3.34, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): N#CC(CCN1CCCC(O)C1)(c1ccccc1)c1ccccc1
InChIKey: QUCDHLYUTQBEOV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.44, ALogP 3.34, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): OC1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: BNCZJZAKVWVCRM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 295.43, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): OC1CCN(CCCc2ccccc2)CC1
InChIKey: DQMITGUZEYCJIU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.33, ALogP 2.08, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: VDDGVPAZZXUQKP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.46, ALogP 4.62, HBA 2, HBD 0, PSA 27.03, QED 0.8
Compound (SMILES): COC1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: VYWUQKRDTSSZSX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.46, ALogP 4, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): N#CC(CCN1CCC(N)CC1)(c1ccccc1)c1ccccc1
InChIKey: MYUNWKYEAPYPNH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.31, HBA 3, HBD 1, PSA 53.05, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: MNFMVSWNFQWLMQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 expressed in mouse L929 cells exposed to depolarizing step pulses from -80 mV to +40 mV by whole cell patch clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.57, ALogP 4.88, HBA 4, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): COc1ccc2c(C)c(C(=O)N(CCCN3CCCCC3)c3ccccc3)oc2c1
InChIKey: UGKUXKJKFRZEQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]QNB from human recombinant M4 receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 5.27, HBA 4, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)N(CCCN2CCCCC2)c2ccccc2)oc2ccccc12
InChIKey: CTMDNCSJPPQMLF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from dopamine D3 receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 6739 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.5, ALogP 5.26, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
InChIKey: RQJPWNOKFLOHKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from human recombinant 5-HT3 receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 7612 nM (pChEMBL 5.119999885559082)
Descriptors: MW 436.55, ALogP 5.28, HBA 5, HBD 0, PSA 55.15, QED 0.48
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5ccncc5)c43)c2=O)cc1
InChIKey: PQSQDCRSWYCOFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.44, ALogP 3.54, HBA 9, HBD 1, PSA 94.82, QED 0.49
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5ccc(F)cc5)c43)c2=O)cc1
InChIKey: MBEFENLYQAIOSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.44, ALogP 4.28, HBA 8, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5ccc(C)cc5)c43)c2=O)cc1
InChIKey: NIWOUVXKABJPPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.48, ALogP 4.45, HBA 8, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5ccc(C#N)cc5)c43)c2=O)cc1
InChIKey: GHZJIVQVSFTJGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 4.01, HBA 9, HBD 1, PSA 105.72, QED 0.46
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5cccnc5)c43)c2=O)cc1
InChIKey: UKYDOJGJKMRCNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.44, ALogP 3.54, HBA 9, HBD 1, PSA 94.82, QED 0.49
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5cccc(F)c5)c43)c2=O)cc1
InChIKey: SLNJFRDFDZTYFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 419.44, ALogP 4.28, HBA 8, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5cccc(Cl)c5)c43)c2=O)cc1
InChIKey: ZEYPIKIYXKEFJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.9, ALogP 4.8, HBA 8, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: KMNKOVWKCDZKPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.27, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): O=c1c2sc3ncnc(NC4CC4)c3c2ncn1-c1ccc(Cl)cc1
InChIKey: XTABZFCMONWMIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.84, ALogP 3.62, HBA 7, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): O=c1c2sc3ncnc(NC4CC4)c3c2ncn1-c1ccc(F)cc1
InChIKey: WVQUOYKFSBHPDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 353.38, ALogP 3.1, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): O=c1c2sc3ncnc(NC4CC4)c3c2ncn1C1CCCCC1
InChIKey: HREIDODLGNVUBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.44, ALogP 3.48, HBA 7, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1F
InChIKey: FLQKGFWFUSDDFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.41, ALogP 3.11, HBA 8, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NC5CC5)c43)c2=O)c(F)c1
InChIKey: VLNCDPLZLCWLTA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.41, ALogP 3.11, HBA 8, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)c(C)c1
InChIKey: YRTMNSNXHYTZJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.43, ALogP 2.77, HBA 8, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cc1F
InChIKey: WYDLCVBEYNEXAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.4, ALogP 2.6, HBA 8, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)c(F)c1
InChIKey: XUSKBQJCEPMVBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 371.4, ALogP 2.6, HBA 8, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: PIQUSCTXSJKVPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 2.44, HBA 8, HBD 1, PSA 81.93, QED 0.62
Compound (SMILES): COc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: AMJOCXFJCPAFRM-DDHJBXDOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-tagged c-Src preincubated for 30 mins measured after 60 mins
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 256.25, ALogP -0.49, HBA 6, HBD 3, PSA 88.38, QED 0.67
Compound (SMILES): O=C(CSc1nccnc1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIKey: LGWSKWBXNPZMBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of biotin-dUTP into poly(rC)-oligo(dG) by colorimetric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.85, ALogP 4.44, HBA 6, HBD 1, PSA 98.02, QED 0.37
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-MJICBCHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.451 nM (pChEMBL 9.350000381469727)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-HIKQYWNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.711 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: YVMLGEJOIINBCZ-BAEOQMNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 464.61, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: YVMLGEJOIINBCZ-JGCVSIOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 464.61, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: DOVXBLIHDMNTJS-GTUZIGPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 450.62, ALogP 4.78, HBA 4, HBD 1, PSA 56.92, QED 0.52
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@H]2[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: PVLNUKRKZJPSBR-IXZAQLOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 434.62, ALogP 5.66, HBA 3, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-IHPGEBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: QVZLJJFDVYMHLP-BAEOQMNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 462.59, ALogP 3.72, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RGBCNQQYTIOMTP-GTUZIGPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.303 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.59, ALogP 4.01, HBA 4, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RGBCNQQYTIOMTP-DODVEZHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 446.59, ALogP 4.01, HBA 4, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)ccc21
InChIKey: MJCBPVVQRZZEGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.47, ALogP 2.68, HBA 8, HBD 3, PSA 116.32, QED 0.54
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4cn[nH]c4)cc3)n2)c(=O)c1=O
InChIKey: FRNPTMFJLAHUDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 403.45, ALogP 3.16, HBA 8, HBD 4, PSA 124.69, QED 0.36
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccn4)cc3)n2)c(=O)c1=O
InChIKey: RKTITQZFTQXTSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4cccnc4)cc3)n2)c(=O)c1=O
InChIKey: KKOLAOXXRFMPDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): COc1cc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc(OC)c1OC
InChIKey: MVZRHVDFODTTPE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 455.52, ALogP 3.43, HBA 10, HBD 3, PSA 123.7, QED 0.41
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccccc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: XEPATAODVVYZFR-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.44, ALogP 3.41, HBA 7, HBD 3, PSA 96.01, QED 0.58
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1
InChIKey: GVZWLEOXAKEWHB-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 3.71, HBA 7, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(F)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: QYCGFWZASFGLTC-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.43, ALogP 3.55, HBA 7, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Cl)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: SSAPLLOWEWCVKP-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.88, ALogP 4.06, HBA 7, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Br)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: SZCZWWAYTCJULU-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.33, ALogP 4.17, HBA 7, HBD 3, PSA 96.01, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(OC(F)(F)F)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: DYNAFCVVACBSAO-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.43, ALogP 4.3, HBA 8, HBD 3, PSA 105.24, QED 0.46
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc1
InChIKey: JFKLAOWZZRXMHI-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.46, ALogP 3.41, HBA 8, HBD 3, PSA 105.24, QED 0.52
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)c(OC)c1
InChIKey: ZDQVQXYWGRWPHB-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.49, ALogP 3.42, HBA 9, HBD 3, PSA 114.47, QED 0.47
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c(=O)c1=O)C(C)(C)C
InChIKey: SYIDJVCIQZEKSO-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.45, ALogP 3.14, HBA 9, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4c(c3)OCCO4)n2)c(=O)c1=O)C(C)(C)C
InChIKey: XQRLMQBTZIUURY-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 423.47, ALogP 3.18, HBA 9, HBD 3, PSA 114.47, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccncc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: GZKFPWYJXLPJBT-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 366.43, ALogP 2.8, HBA 8, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3cccnc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: JYFUPVGUBMFMLF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 366.43, ALogP 2.8, HBA 8, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccccn3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: MNIFVAIKMJGHIG-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 366.43, ALogP 2.8, HBA 8, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): C[C@@H](Nc1nccc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c2=O)n1)c1ccccc1
InChIKey: OFLBXEBHKITSOC-ZIAGYGMSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 9930 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.84, HBA 7, HBD 3, PSA 96.01, QED 0.52
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3cccc4ccccc34)n2)c(=O)c1=O)C(C)(C)C
InChIKey: AFAFROPKFQYWSF-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 415.5, ALogP 4.56, HBA 7, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4ccccc4c3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: SKIQDRWTRDIVMT-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.5, ALogP 4.56, HBA 7, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: HPJJYTDVYAAQIR-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.54, ALogP 5.07, HBA 7, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc4c(c3)Cc3ccccc3-4)n2)c(=O)c1=O)C(C)(C)C
InChIKey: MGBVVXGXAHXCJD-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.55, ALogP 4.98, HBA 7, HBD 3, PSA 96.01, QED 0.31
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3cccc(-c4ccccc4)c3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: BHRSRFFFURQFRF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.54, ALogP 5.07, HBA 7, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: YOXBNEGMQSOWJD-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.53, ALogP 5.2, HBA 8, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): C[C@H](Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIKey: HPJJYTDVYAAQIR-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.54, ALogP 5.07, HBA 7, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): CC(C)(C)CNc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIKey: NCBMAIPCPSCCLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.51, ALogP 4.68, HBA 7, HBD 3, PSA 96.01, QED 0.37
Compound (SMILES): CC(C)C(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIKey: BJNKDKLJGNNUHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 427.51, ALogP 4.68, HBA 7, HBD 3, PSA 96.01, QED 0.35
Compound (SMILES): CC(C)CC(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIKey: WTKIRFQEEITPQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.54, ALogP 5.07, HBA 7, HBD 3, PSA 96.01, QED 0.31
Compound (SMILES): O=c1c(NCC2CC2)c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c1=O
InChIKey: WAXRHCHSJASMPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.47, ALogP 4.05, HBA 7, HBD 3, PSA 96.01, QED 0.38
Compound (SMILES): O=c1c(Nc2ccc(OC(F)(F)F)cc2)c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c1=O
InChIKey: SSWUPFAVGNSTID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 517.47, ALogP 5.87, HBA 8, HBD 3, PSA 105.24, QED 0.22
Compound (SMILES): CC(Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O)c1ccccc1
InChIKey: AIKGUTQNYAWOOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.53, ALogP 5.4, HBA 7, HBD 3, PSA 96.01, QED 0.27
Compound (SMILES): O=c1c(NCCN2CCOCC2)c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c1=O
InChIKey: FIYDTPHDBZNCHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.53, ALogP 2.97, HBA 9, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): CCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIKey: QRVHCAPXFAIDOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.51, ALogP 4.83, HBA 7, HBD 3, PSA 96.01, QED 0.35
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O
InChIKey: NFYCWRMARFWDOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.48, ALogP 4.44, HBA 7, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)Cc3ccccc3-4)n2)c(=O)c1=O
InChIKey: DZSCOPNYGJCJSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.49, ALogP 4.34, HBA 7, HBD 3, PSA 96.01, QED 0.36