lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: QQOSBFYZJBKRMS-UAKSBLKBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 560.5, ALogP 5.2, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: UVWMOYGSAUBCGS-WPUIHRAISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 574.52, ALogP 5.59, HBA 4, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: ORGYNUKDWVRYBJ-ZQIDGUAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay: The binding affinity of the MDM2 inhibitors disclosed herein was determined using a fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide. The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound called PMDM6-F (García-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 563.5, ALogP 4.09, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JGNVPNJDZXCHDI-AIUHUKMKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 9516 nM (pChEMBL 5.019999980926514)
Descriptors: MW 547.46, ALogP 3.45, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JGNVPNJDZXCHDI-VBANMALSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 547.46, ALogP 3.45, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: ZULOPCMLZWFEKU-ZLZBJJAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay: The binding affinity of the MDM2 inhibitors disclosed herein was determined using a fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide. The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound called PMDM6-F (García-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 575.51, ALogP 4.23, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NNZUFCOOBFLHAN-RTWSZVFMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 538.45, ALogP 3.5, HBA 5, HBD 5, PSA 110.69, QED 0.35
Compound (SMILES): O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: IANLOICXMQVYTP-LOWATZNFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 9058 nM (pChEMBL 5.039999961853027)
Descriptors: MW 522.4, ALogP 2.86, HBA 5, HBD 5, PSA 110.69, QED 0.4
Compound (SMILES): O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: IANLOICXMQVYTP-CGGVYCAISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 522.4, ALogP 2.86, HBA 5, HBD 5, PSA 110.69, QED 0.4
Compound (SMILES): O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: UKYBEEZQFSEMPW-LPJWUPNOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.46, ALogP 3.64, HBA 5, HBD 5, PSA 110.69, QED 0.38
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: PWUIEMLRTMSOHZ-ULMOUDMBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 534.46, ALogP 4.67, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)[C@@H]2NC3(CCC3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIKey: FKMCIDBWGHYKHJ-WASNFIJWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 7505 nM (pChEMBL 5.119999885559082)
Descriptors: MW 518.42, ALogP 4.03, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)[C@@H]2NC3(CCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIKey: FKMCIDBWGHYKHJ-YHULKKRBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.42, ALogP 4.03, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIKey: CQRICESTNDBKIY-KUGUZAOFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.47, ALogP 4.81, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: BIDSEXPFIMKDMF-LOLKONATSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 582.46, ALogP 6.12, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)C1C(=O)Nc2cc(Cl)ccc21
InChIKey: WGTLDRKPWZCQOK-IMKIIZAHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.37, ALogP 3.7, HBA 4, HBD 4, PSA 104.45, QED 0.52
Compound (SMILES): c1cc(-c2cc3nccn3c(N3CCOCC3)n2)c2cc[nH]c2c1
InChIKey: QKPSLPIPQGJOPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 2.71, HBA 5, HBD 1, PSA 58.45, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)cc2nccn12
InChIKey: MEPMUNLPHFTRNW-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.4, ALogP 3.1, HBA 5, HBD 1, PSA 58.45, QED 0.61
Compound (SMILES): O=C(NC1CC1)c1cn2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)cc2n1
InChIKey: UMKOVSHNGVKVEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.46, ALogP 2.61, HBA 6, HBD 2, PSA 87.55, QED 0.55
Compound (SMILES): c1cc(-c2cc3c(ncn3CC3CC3)c(N3CCOCC3)n2)c2cc[nH]c2c1
InChIKey: CSHYMHUHOZSPJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 3.83, HBA 5, HBD 1, PSA 58.97, QED 0.59
Compound (SMILES): CS(=O)(=O)Cn1cnc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)cc21
InChIKey: RSBOHAFEBOHQLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.49, ALogP 2.42, HBA 7, HBD 1, PSA 93.11, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)cc2c1ncn2CS(C)(=O)=O
InChIKey: SDTITDFDVMHDCX-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length Chk1 in HeLa S3 cells assessed as phosphorylation at Ser345 after 4 hrs
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.51, ALogP 2.81, HBA 7, HBD 1, PSA 93.11, QED 0.54
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2[C@@H](C)S(C)(=O)=O
InChIKey: SSPHMGCXSJLCMP-ZIAGYGMSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length Chk1 in HeLa S3 cells assessed as phosphorylation at Ser345 after 4 hrs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.53, ALogP 2.76, HBA 8, HBD 1, PSA 106, QED 0.52
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2C
InChIKey: VTCHWSGDIXAKIE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length Chk1 in HeLa S3 cells assessed as phosphorylation at Ser345 after 4 hrs
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.41, ALogP 2.74, HBA 6, HBD 1, PSA 71.86, QED 0.6
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2c(F)ncc3[nH]ccc23)cc2c1ncn2C
InChIKey: LYTYLKIUCFTVLF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length Chk1 in HeLa S3 cells assessed as phosphorylation at Ser345 after 4 hrs
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 366.4, ALogP 2.88, HBA 6, HBD 1, PSA 71.86, QED 0.55
Compound (SMILES): CS(=O)(=O)Cn1cnc2c(N3C4CCC3COC4)nc(-c3cncc4[nH]ccc34)cc21
InChIKey: XNKVAEAYJCOFEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.51, ALogP 2.34, HBA 8, HBD 1, PSA 106, QED 0.52
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)cc2c1ncn2CS(C)(=O)=O
InChIKey: AARCMYCIIFVXLZ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.47, ALogP 0.7, HBA 10, HBD 1, PSA 129.12, QED 0.67
Compound (SMILES): CS(=O)(=O)Cn1cnc2c(N3C4CCC3COC4)nc(-c3cnc(N)nc3)cc21
InChIKey: ZUMNIRVCUHAMIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.48, ALogP 0.84, HBA 10, HBD 1, PSA 129.12, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)cc2c1ncn2C
InChIKey: XCOKOJKTXOLUTM-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 349.4, ALogP 2.13, HBA 7, HBD 1, PSA 84.75, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: LAVCNMCLMYEWTG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 386.5, ALogP 3.82, HBA 4, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
InChIKey: GKMZBTXNOFZJEL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.46, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2)cc1
InChIKey: KSBGCPVPRWKTMY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.5, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2)cc1
InChIKey: TUFSMSWPRKEYRO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: BPIQRPNLTNOFEM-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.46, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1
InChIKey: OUEWYQINKGAXHX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.5, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1
InChIKey: QTQJYAAVROMTLX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 410.5, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1
InChIKey: GSKLEHKWVKSVHN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.46, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: QXOLGUWNZPMDNR-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.91, ALogP 4.41, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)c1
InChIKey: FYTAJCOXVSKAQF-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.5, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)c1
InChIKey: CFNAVCPPRDKPBH-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 410.5, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(C(C)(C)C)c2)cc1
InChIKey: OBCMZHZSMUJYNB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 436.58, ALogP 5.06, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(N(C)C)c2)cc1
InChIKey: NWNKAJGVSLONKZ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 423.54, ALogP 3.83, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CCc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIKey: CQXHFGYFIHOEFD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.52, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): COCCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIKey: KDSVANHTYAGFHO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 454.55, ALogP 3.78, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): CN(Cc1ccc(CCC(=O)O)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: JBNJAADAOPJAQV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.53, ALogP 3.78, HBA 4, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): CN(Cc1ccc(C(O)CO)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: LJBXWGVECYNLLM-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.52, ALogP 2.79, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): CN(Cc1ccc(C2CCNCC2)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: BRWPJGJHJUEZTD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.6, ALogP 4.23, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CC(=O)N1CCC(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1
InChIKey: RBJHDGSFXKINKF-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.54, ALogP 2.82, HBA 4, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: SRGYPZUCDIFDTE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.62, ALogP 4.21, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): CN(CC1CCNCC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UBFBUNVMPQVTNN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 387.51, ALogP 2.56, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CN1CCC(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1
InChIKey: IADPZBONWBWIJL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 401.53, ALogP 2.9, HBA 4, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): CC(C)N1CCC(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1
InChIKey: AVMSOILXAYKHOD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 429.59, ALogP 3.68, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: WGWSXJXDEVNYRU-KRWDZBQOSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.5, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): C[C@H](c1ccccc1)N(C)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: WGWSXJXDEVNYRU-QGZVFWFLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.5, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: HSFGCMJKYHQRQQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.5, ALogP 4.15, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(CCO)Cc1ccccc1
InChIKey: YHLIDLWSAGDBKL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.5, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CJLCYOXEAFXEGB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.51, ALogP 4.04, HBA 4, HBD 1, PSA 90.27, QED 0.6
Compound (SMILES): CN(C)CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: KRFJFFSNMVTINU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.57, ALogP 3.69, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): NCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: GBLCVNINRYFFJV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.51, ALogP 3.09, HBA 4, HBD 2, PSA 92.5, QED 0.6
Compound (SMILES): NCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CUFGKGXAWMMGOM-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.54, ALogP 3.48, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2ocnc2Cc2ccccc2)cc1
InChIKey: WGKJGIIWRDYVJF-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.46, ALogP 4.73, HBA 4, HBD 1, PSA 72.2, QED 0.52
Compound (SMILES): O=c1ccnc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1Cc1ccccc1
InChIKey: FJPRCIGXYORUGN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 417.49, ALogP 3.76, HBA 5, HBD 1, PSA 81.06, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2nccn2Cc2ccccc2)cc1
InChIKey: WJXSOMFZMISVNK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.48, ALogP 4.4, HBA 4, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2ncccc2Cc2ccccc2)cc1
InChIKey: DMUATXJZGOPROG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.5, ALogP 5.14, HBA 3, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2nccnc2Cc2ccccc2)cc1
InChIKey: OQHGYDFCYFPABG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.49, ALogP 4.54, HBA 4, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: IICGNJDSNUEEHR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 486.97, ALogP 3.58, HBA 9, HBD 1, PSA 83.59, QED 0.42
Compound (SMILES): O=c1c2cnc(Nc3ccccc3)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: LOVNSZMZEXLULX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.82, ALogP 3.83, HBA 7, HBD 1, PSA 77.11, QED 0.51
Compound (SMILES): O=c1c2cnc(NC3CCCCC3)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: DHCLZUXOZTTZDZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki > 3140 nM (pChEMBL 5.502999782562256)
Descriptors: MW 394.87, ALogP 3.83, HBA 7, HBD 1, PSA 77.11, QED 0.57
Compound (SMILES): O=c1c2cnc(Nc3ccc(C4CCCCC4)cc3)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: QGTROLNLDGHKID-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 470.96, ALogP 5.87, HBA 7, HBD 1, PSA 77.11, QED 0.35
Compound (SMILES): O=c1c2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: WJDVIVAHSHCRQL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 471.95, ALogP 4.82, HBA 8, HBD 1, PSA 80.35, QED 0.4
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: HLCFJKUJLMXDCF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 485.98, ALogP 4.63, HBA 8, HBD 1, PSA 80.35, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: BQXGAXHVZLYFLW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 514.98, ALogP 3.49, HBA 9, HBD 1, PSA 100.66, QED 0.39
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)c2)CC1
InChIKey: XTNHIIWNDNCKKF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 486.97, ALogP 3.58, HBA 9, HBD 1, PSA 83.59, QED 0.42
Compound (SMILES): CN1CCN(c2ccccc2Nc2ncc3c(=O)n(-c4ccccc4Cl)c4nccn4c3n2)CC1
InChIKey: WPBGLKPTQWXSMS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki > 3140 nM (pChEMBL 5.502999782562256)
Descriptors: MW 486.97, ALogP 3.58, HBA 9, HBD 1, PSA 83.59, QED 0.42
Compound (SMILES): O=c1c2cnc(Nc3ccc4c(c3)CCCC4)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: VCEWFIVEODTAPW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.91, ALogP 4.7, HBA 7, HBD 1, PSA 77.11, QED 0.44
Compound (SMILES): CN1CCc2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2C1
InChIKey: PFAIKAPJSZVPTC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 457.93, ALogP 3.81, HBA 8, HBD 1, PSA 80.35, QED 0.44
Compound (SMILES): CN1CCCc2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc21
InChIKey: JAFUBIPJLRMFCG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 457.93, ALogP 4.21, HBA 8, HBD 1, PSA 80.35, QED 0.44
Compound (SMILES): CN1CCCc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc21
InChIKey: FNGLHPVBGGVTRR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 457.93, ALogP 4.21, HBA 8, HBD 1, PSA 80.35, QED 0.44
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: UGDHRERXJQTXBB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.96, ALogP 4.3, HBA 8, HBD 1, PSA 80.35, QED 0.41
Compound (SMILES): CC(=O)N1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: WJRROINZDMTREW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 511.97, ALogP 4.22, HBA 8, HBD 1, PSA 97.42, QED 0.39
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
InChIKey: MUKWAQUSFPAUGU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 485.98, ALogP 4.55, HBA 8, HBD 1, PSA 80.35, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: LYCVEVRCMPEROG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 521.41, ALogP 4.23, HBA 9, HBD 1, PSA 83.59, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: QUTZVOUNNKGPFD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.96, ALogP 3.72, HBA 9, HBD 1, PSA 83.59, QED 0.4
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: LVWGYVOYZGMKSJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 518.41, ALogP 4.96, HBA 8, HBD 1, PSA 80.35, QED 0.36
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: YFRNHMAIZOCUPR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 501.95, ALogP 4.44, HBA 8, HBD 1, PSA 80.35, QED 0.39
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
InChIKey: FIEFUTLSNLZAGA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 520.42, ALogP 5.2, HBA 8, HBD 1, PSA 80.35, QED 0.35
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
InChIKey: LZNRTNXWTSKNMC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of GST-tagged human Wee1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 503.97, ALogP 4.69, HBA 8, HBD 1, PSA 80.35, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccn4ncc(-c5cccc(N(C)C)c5)c4n3)cc2)cc1
InChIKey: XLJHAFRNHVCYOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 498.61, ALogP 5.32, HBA 7, HBD 2, PSA 91.63, QED 0.32
Compound (SMILES): CN1CCC(CNc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: RXIOLPKAVOQIOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: WPMKCHOCXWTADK-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.4, ALogP 3.98, HBA 6, HBD 2, PSA 77.47, QED 0.7
Compound (SMILES): N[C@H]1CCCN(c2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)C1
InChIKey: PHNMDUIFDUSSMV-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.37, ALogP 3.22, HBA 6, HBD 1, PSA 68.68, QED 0.76
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: ATMAGFPFVYJWHA-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.38, ALogP 4.01, HBA 6, HBD 2, PSA 71.68, QED 0.7
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: GTLGXHRGQKIRAJ-QUWSVYMGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 406.41, ALogP 4.4, HBA 6, HBD 2, PSA 71.68, QED 0.67
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: FIVIBNBLEJQDQK-WKILWMFISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.46, ALogP 5.04, HBA 6, HBD 2, PSA 71.68, QED 0.59
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: JOUAHPWBRPLGSY-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.41, ALogP 4.66, HBA 6, HBD 1, PSA 60.68, QED 0.67
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
InChIKey: KMNRCZURSJYSOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.38, ALogP 4.13, HBA 6, HBD 1, PSA 60.68, QED 0.71
Compound (SMILES): O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: IKSRTKYPEDDPBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.45, ALogP 3.53, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: DFHQXRLKAFZKPB-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.38, ALogP 4.13, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: ITUYHNBWFITURV-RHDGDCLCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.41, ALogP 4.52, HBA 5, HBD 2, PSA 62.45, QED 0.69
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: FSQNGXYJUMATLF-JCNLHEQBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.46, ALogP 5.16, HBA 5, HBD 2, PSA 62.45, QED 0.61
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: OQJHUFMYQSOHFU-WKILWMFISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.41, ALogP 4.78, HBA 5, HBD 1, PSA 51.45, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
InChIKey: ZMNXOHYPVXSUNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.38, ALogP 4.25, HBA 5, HBD 1, PSA 51.45, QED 0.74
Compound (SMILES): O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: OOXWZSFGAUSTMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.45, ALogP 3.65, HBA 6, HBD 1, PSA 76.36, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: QLPGKDRTCLALRP-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 341.85, ALogP 3.73, HBA 5, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): N[C@H]1CCCN(c2ccn3ncc(-c4cccc(Cl)c4)c3n2)C1
InChIKey: KYMUXYIOLJRDOL-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.82, ALogP 2.98, HBA 5, HBD 1, PSA 59.45, QED 0.79
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: ICMWGEHZAFFUFB-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.83, ALogP 3.77, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: HQBDNWLHCUWEJY-RHDGDCLCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.86, ALogP 4.16, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): COc1ccc2ccc(=O)n(C[C@H](N)[C@H]3CC[C@H](NCc4ncc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: DWCLSLRIKDARSP-IEZWGBDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.55, ALogP 1.81, HBA 9, HBD 3, PSA 133.39, QED 0.47