lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1cccnc1
InChIKey: YUZRIQNBQFPWRI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 8111 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccn1
InChIKey: ZBHPPMORCCNMSS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 16498 nM (pChEMBL 4.78000020980835)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: VEWPUFBIMQZXRG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.55, ALogP 1.54, HBA 7, HBD 3, PSA 134.07, QED 0.55
Compound (SMILES): COc1ccc(C(C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC
InChIKey: IYQIOQXDNPZMSK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 8578 nM (pChEMBL 5.070000171661377)
Descriptors: MW 424.51, ALogP 2.15, HBA 7, HBD 3, PSA 118.39, QED 0.55
Compound (SMILES): CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RVLXAFFPKAXSFU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.02, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.47
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: PUOMPMDYBUMBMJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.44
Compound (SMILES): NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BAVQTLJQZAGNJY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.06, ALogP 2.88, HBA 7, HBD 3, PSA 112.4, QED 0.43
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YHWQEGXKPZBDKS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.09, ALogP 4.03, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2O)CCN1
InChIKey: CDVWLKDMFLAJTO-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 400.46, ALogP 2.05, HBA 7, HBD 4, PSA 110.19, QED 0.53
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2C#N)CCN1
InChIKey: VCVVTOKATIJIQL-HRAATJIYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.47, ALogP 2.22, HBA 7, HBD 3, PSA 113.75, QED 0.61
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2CO)CCN1
InChIKey: ZWFTUJOJJZSCMP-HRAATJIYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.49, ALogP 1.84, HBA 7, HBD 4, PSA 110.19, QED 0.5
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2F)CCN1
InChIKey: SDEAUNNPTULCST-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.45, ALogP 2.48, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1
InChIKey: HXWARSZQGAFXJM-MGPUTAFESA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKC epsilon (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 418.9, ALogP 3, HBA 6, HBD 3, PSA 89.96, QED 0.6
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: PDSONWYECZHBAE-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.46, ALogP 2.34, HBA 6, HBD 3, PSA 89.96, QED 0.64
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(Cl)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: DBENCPRFMOMLTO-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.91, ALogP 2.86, HBA 6, HBD 3, PSA 89.96, QED 0.62
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3n[nH]c4ncccc34)n2)CCN1
InChIKey: XCOCBCMPDCQQRX-MGPUTAFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.47, ALogP 3.22, HBA 6, HBD 3, PSA 89.96, QED 0.58
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
InChIKey: MTVVZKYZYJUBSB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 401.6, ALogP 5.74, HBA 4, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: CHPILBYRQPOXMV-CYBMUJFWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 286.18
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1
InChIKey: QHNXJRSEHMJHRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.48, ALogP 4.37, HBA 5, HBD 0, PSA 38.88, QED 0.52
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
InChIKey: FPWCECQCQIIXNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1
InChIKey: ABJOHSLYSRTJAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.45, ALogP 3.56, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1
InChIKey: IOONFKRLIIMOMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 355.48, ALogP 3.95, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
InChIKey: GJRIGACGWLYZAO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.45, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1
InChIKey: ZNOFYIUJRHQQNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 327.42, ALogP 3.83, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: WFFGLCACXZWRGE-BQYZZHICSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 702.88, ALogP 3.49, HBA 8, HBD 5, PSA 222.24, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: VSAACOMACMBQKJ-YWIYQGBMSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 716.91, ALogP 3.37, HBA 8, HBD 5, PSA 222.24, QED 0.07
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: ALBAKAPRKLPXLJ-BCGYLUKHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of proteasome in human NCI-H929 cells at 200 uM after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.61, ALogP -0.96, HBA 8, HBD 8, PSA 219.26, QED 0.06
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: QZZGNGJACXGZKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 408.57, ALogP 5.24, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1
InChIKey: UIVFNXLDHQCJRY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.45, ALogP 4.16, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: XXBXRJDBCMCGGD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.4, ALogP 3.95, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1
InChIKey: CREFCFAJHQSGNR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.45, ALogP 3.72, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-MCPYQZEQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at TRbeta (unknown origin) expressed in HEK293t cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): O=S1(=O)C=Cc2cc(O)ccc2O1
InChIKey: VAQVBXKIUYUXIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COS(=O)(=O)c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NTUIGAAQJSDCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 0.71, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(OCc3ccccc3)ccc2O1
InChIKey: NTJZZKMLOPYFGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2c(ccc3ccccc23)O1
InChIKey: CTICYRBFRXPYCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.26, ALogP 2.53, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(Br)ccc2O1
InChIKey: BYPOCOXKCSGRRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 261.1, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NXOYKLJCFGWVSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 227.2, ALogP 1.29, HBA 5, HBD 0, PSA 86.51, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GQUUECLXAQBCKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 197.22, ALogP 0.96, HBA 4, HBD 1, PSA 69.39, QED 0.5
Compound (SMILES): O=S1(=O)C=Cc2cc(Cl)cc(Cl)c2O1
InChIKey: PSVKLEMPCAGEHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.09, ALogP 2.69, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccccc4)nn3)ccc2O1
InChIKey: QPIOYQHQKNXZCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.35, ALogP 2.63, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): COC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: RBLLOHOTIYAAOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 307.29, ALogP 0.75, HBA 8, HBD 0, PSA 100.38, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: CKTQOKVHYJKNMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.31, ALogP 1.14, HBA 8, HBD 0, PSA 100.38, QED 0.62
Compound (SMILES): C[Si](C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: AZIZDXJGHAGKNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.43
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(CO)nn3)ccc2O1
InChIKey: FSIMAZIDIMSLOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 279.28, ALogP 0.45, HBA 7, HBD 1, PSA 94.31, QED 0.8
Compound (SMILES): CCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: IELXQZMNQOZGBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 334.4, ALogP 1.8, HBA 7, HBD 0, PSA 77.32, QED 0.78
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(OC(F)(F)F)cc4)nn3)ccc2O1
InChIKey: AHDBCRUSRJUFHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.35, ALogP 3.53, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1
InChIKey: MYGNMPNPSLIBHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc2O1
InChIKey: KWCHTJIVCWOEQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): COc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIKey: NMQKXXPUGDIISQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CYXJGNUHXUIEQM-MOAULALOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 653.85, ALogP 3.71, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)C(C)C
InChIKey: YHIZZZRSMFJLII-CMSKXGNJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of proteasome in human NCI-H929 cells at 200 uM after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.7, ALogP 0.68, HBA 8, HBD 6, PSA 187.92, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YIGNKMPOJDLDAJ-BZNPCLEFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of proteasome in human NCI-H929 cells at 200 uM after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 688.85, ALogP 3.31, HBA 8, HBD 4, PSA 209.11, QED 0.09
Compound (SMILES): Cc1cc(C2CC=CCN(C)C2)ccc1Cl
InChIKey: MMBDWDAKDCKUAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 235.76, ALogP 3.62, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Fc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PTKQUPHPZRJQRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 225.69, ALogP 3.11, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CN1CC=CCC(c2cc3ccccc3o2)C1
InChIKey: LBMMBEDCUJAMIZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 227.31, ALogP 3.41, HBA 2, HBD 0, PSA 16.38, QED 0.69
Compound (SMILES): C1=CCC(c2cc3ccccc3o2)CNC1
InChIKey: IHFKHNCURWJDHC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 213.28, ALogP 3.07, HBA 2, HBD 1, PSA 25.17, QED 0.74
Compound (SMILES): CN1CCCCC(c2ccc(Cl)c(Cl)c2)C1
InChIKey: NYADKXRJISYHGA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 258.19, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Clc1ccc(C2CCCCNC2)cc1Cl
InChIKey: CWYBNSVSYKQGJB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 244.16, ALogP 3.85, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): OCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODFLDWCDMOARBM-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 286.2, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: RZPGXWQFZWSYES-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.23, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: OGBDDOBYHJYBFF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 541.06, ALogP 5, HBA 9, HBD 1, PSA 113.14, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: FVGGAZKZIUTNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZAGGUCLXSCVDCK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.9, ALogP 5.4, HBA 8, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): O=C(O)c1cc2c(s1)CCC2
InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by colorimetric assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 168.22, ALogP 1.94, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIKey: XCDUUGYZODDUMD-UHFFFAOYSA-N
Target: Delta carbonic anhydrase (SINGLE PROTEIN), Conticribra weissflogii
UniProt: Q5U9J1
Assay: Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.45, ALogP 0.26, HBA 7, HBD 3, PSA 169.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIKey: HUYYFHGIHVULSU-UHFFFAOYSA-N
Target: Delta carbonic anhydrase (SINGLE PROTEIN), Conticribra weissflogii
UniProt: Q5U9J1
Assay: Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 236.27, ALogP -1.02, HBA 4, HBD 2, PSA 120.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZJLNEJARVJZSHY-UHFFFAOYSA-N
Target: Delta carbonic anhydrase (SINGLE PROTEIN), Conticribra weissflogii
UniProt: Q5U9J1
Assay: Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 242.08, ALogP 1.35, HBA 3, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: QAEQSYBSVNAKON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.47, ALogP 4.54, HBA 2, HBD 1, PSA 41.62, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: QAZSOKNYSVTMPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase M351T mutant (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
InChIKey: VSJSIOZQNZPUAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase M351T mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: WCWDBZHYAHZGNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase M351T mutant (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: KZYSNMDDKMTSHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase M351T mutant (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: GGHBVUAXMMWOPA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 484.95, ALogP 4.3, HBA 9, HBD 2, PSA 143.88, QED 0.41
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: ZYSCOUXLBXGGIM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.36, ALogP 5.15, HBA 7, HBD 3, PSA 122.99, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: XURGDBWYPRLMBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1
InChIKey: CPDNPVKDQXLYHO-JXFKEZNVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXAS in human 1483 cells assessed as eicosanoid level incubated for 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2ccccc2c1
InChIKey: PMNCGPKTYMEYRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 400.33, ALogP 5.54, HBA 2, HBD 1, PSA 41.62, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UGQFOLZMNOEWLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.48, ALogP 6.2, HBA 3, HBD 0, PSA 24.83, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: MDZUGYWTXFSAGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.48, ALogP 6.5, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1Cl
InChIKey: PWQAYVPGWSRNKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.34, ALogP 7.5, HBA 2, HBD 0, PSA 15.6, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIKey: AXCWTPZBNBDGJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.47, ALogP 4.24, HBA 3, HBD 1, PSA 50.85, QED 0.71
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: YOMNBFDPZACIQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 538, ALogP 5.02, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: REYUORGZKYONMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIKey: PGXYIBJJCLWJST-MUUNZHRXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Binding affinity to wild type Eg5 (unknown origin) by ITC study
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 517.07, ALogP 6.53, HBA 4, HBD 1, PSA 76.54, QED 0.27
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIKey: MCDNCMGVHBZICR-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.43, ALogP 3.3, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-OUKQBFOZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: QCDLGAPJZJODRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.92, ALogP 5.52, HBA 7, HBD 3, PSA 122.99, QED 0.28
Compound (SMILES): Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WQSUNLAAABNZKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.49, ALogP 4.72, HBA 8, HBD 2, PSA 133.65, QED 0.39
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: QESPTBXFDDSHIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 538.99, ALogP 4.41, HBA 9, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: LRAAZMNBUIISTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 534.9, ALogP 4.91, HBA 8, HBD 3, PSA 135.88, QED 0.3
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CC(C)(c1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O
InChIKey: TYPBASYBSGLAOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.5, ALogP 2.74, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: UUEAFRKZMCDHFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 398.49, ALogP 2.5, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCOCC1
InChIKey: FMFDMLOLARMKOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.54, ALogP 2.51, HBA 7, HBD 1, PSA 97.41, QED 0.66
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1
InChIKey: OEVJSSULLRZFHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.56, ALogP 2.08, HBA 7, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): CN(C)CC[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: In Vitro AKT1 Kinase Assay: Following addition of compound or control to the assay plate, 6p1 peptide mix containing 3 μM substrate (5-FAM-GRPRTSSFAEG-CONH2; CRB) and 40 μM ATP in Kinase base buffer (100 mM Hepes pH 7.5, 0.015% Brij-35) and 6p1 enzyme mix containing 8 nM AKT1/PKBα active enzyme (Upstate Biotechnology, Cat No. 14-276), 8 mM DTT and 20 mM MgCl2 in kinase base buffer was added. All buffers were made up with 18MΩ water. The plates were sealed and incubated at room temperature for 50 minutes. The reaction was stopped by the addition of 10 μl stop buffer (100 mM Hepes pH 7.5, 0.015% Brij-35 solution, 0.1% coating reagent #3, 40 mM EDTA, 5% DMSO) to each well (N.B. plates can be frozen after stopping and read later).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KSXFPISTQAHGIE-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.03, ALogP 3.25, HBA 6, HBD 3, PSA 103.17, QED 0.48
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: GWYVKALUKYVOPI-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.46
Compound (SMILES): NC(=O)C(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: CAIYLCVURWLDCG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.9, ALogP 1.25, HBA 6, HBD 4, PSA 143.02, QED 0.48
Compound (SMILES): CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: GHETXRUUPUTFCN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.03, ALogP 1.71, HBA 7, HBD 4, PSA 146.1, QED 0.36
Compound (SMILES): NC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZVHIYNJZANDKEG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.9, ALogP 1.76, HBA 6, HBD 4, PSA 120.16, QED 0.5
Compound (SMILES): NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: JDUBGYFRJFOXQC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.92, ALogP 2.15, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): NC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LDSYQXFMCPTTQM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.95, ALogP 2.54, HBA 6, HBD 4, PSA 120.16, QED 0.45
Compound (SMILES): COCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: IDQNLUQAYNKBEW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.95, ALogP 2.8, HBA 6, HBD 3, PSA 109.16, QED 0.52