lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-LJQANCHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(OC(F)(F)F)c1
InChIKey: SBBQXRAHGMRHHD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.47, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(Cl)c1Cl
InChIKey: FFGKQSKYPTZWNF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1
InChIKey: CLKNROZINQMWHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(Cl)c1
InChIKey: NZSZQHHTXGSVGH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1C
InChIKey: IUQPRHFUTQDNBT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.53, ALogP 4.1, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)CCC2
InChIKey: ZTISQJYIMPGHCK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.54, ALogP 3.97, HBA 4, HBD 3, PSA 91.32, QED 0.53
Compound (SMILES): Cc1cc(C)cc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: GWYITMXKBHRSJF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.53, ALogP 4.1, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC
InChIKey: UQVXTUIZRQSMCZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.53, ALogP 3.5, HBA 6, HBD 3, PSA 109.78, QED 0.46
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2
InChIKey: FZBGGWKHCWPGOF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.49, ALogP 3.21, HBA 6, HBD 3, PSA 109.78, QED 0.53
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WKUJBINSWXARAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.92, ALogP 5.16, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): O=C(NO)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: PMNRYCFAWDUYAJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 393.89, ALogP 4.53, HBA 5, HBD 2, PSA 67.79, QED 0.43
Compound (SMILES): O=C(NO)C1(COc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCOCC1
InChIKey: RGQLOHCHGMQBNF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 450.54, ALogP 2.6, HBA 6, HBD 2, PSA 80.26, QED 0.4
Compound (SMILES): O=C(NO)C1(COc2ccc(-c3ccccc3)cc2)CCOCC1
InChIKey: DEYPNPMQDOUKNQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.38, ALogP 3.03, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): O=C(NO)C1(COc2ccc(OCc3ccccc3)cc2)CCOCC1
InChIKey: QNHUWRRIZWRPEP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 2.95, HBA 5, HBD 2, PSA 77.02, QED 0.59
Compound (SMILES): O=C(NO)C1(COc2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: MSEGGAXCHVLTDK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 343.38, ALogP 3.16, HBA 5, HBD 2, PSA 77.02, QED 0.62
Compound (SMILES): O=C(NO)C1(COc2ccc(C#CC#Cc3ccccc3)cc2)CCOCC1
InChIKey: HKNQMFDLKSNTMB-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 375.42, ALogP 2.77, HBA 4, HBD 2, PSA 67.79, QED 0.49
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CC1
InChIKey: QBTWKVSXRZCSPQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.59, ALogP 2.43, HBA 6, HBD 2, PSA 91.34, QED 0.37
Compound (SMILES): CC(C)N1CCN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CC1
InChIKey: BXVNZWSLXRTOMI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 491.63, ALogP 3.29, HBA 6, HBD 2, PSA 74.27, QED 0.35
Compound (SMILES): O=C(NO)C1(COc2ccc(C#Cc3ccc(CN4CCN(CCN5CCOCC5)CC4)cc3)cc2)CCOCC1
InChIKey: AFQWPOAQZSARQI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 562.71, ALogP 2.22, HBA 8, HBD 2, PSA 86.74, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)C[C@H](C)O1
InChIKey: IOCDLEZNUKXAIV-SZPZYZBQSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.59, ALogP 3.38, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): CN(C)CC1CN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CCO1
InChIKey: DVZGYOBRTHDLNL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 507.63, ALogP 2.53, HBA 7, HBD 2, PSA 83.5, QED 0.32
Compound (SMILES): COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: VMAAYDDUTWTYFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.57, ALogP 4.53, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1c(OC(C)(C)C)cc(CN2CC(=O)N(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2=O)cc1OC(C)(C)C
InChIKey: KUNBACSNXCWFNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.81, ALogP 7.89, HBA 5, HBD 0, PSA 68.31, QED 0.18
Compound (SMILES): O=C(CNCCc1c(Cl)cccc1Cl)N1CCc2ccccc2C1C1CCCCC1
InChIKey: AKJFWUJEXZAGLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 445.43, ALogP 5.83, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(CNCC1CCCCC1)N1CCc2ccccc2C1C1CCCCC1
InChIKey: QIUGFMUGPGWDKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 368.57, ALogP 4.86, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2C1C1CCCCC1
InChIKey: ITFCLOBMTXLVCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 384.56, ALogP 3.98, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(CNCC1(O)CCCC1)N1CCc2ccccc2C1C1CCCCC1
InChIKey: YQBZAZCCJGCVGK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 370.54, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): O=C(CNCC1(O)CCCCCC1)N1CCc2ccccc2C1C1CCCCC1
InChIKey: DORAMNHWIAOYOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.59, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIKey: ITFCLOBMTXLVCQ-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 384.56, ALogP 3.98, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@H]1C1CCCCC1
InChIKey: ITFCLOBMTXLVCQ-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 384.56, ALogP 3.98, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccccc4)n3)sc2c1
InChIKey: KQRADMUDFJFMBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 384.44, ALogP 2.61, HBA 7, HBD 1, PSA 107.94, QED 0.54
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C=O)cc1
InChIKey: AZCHOUOIUUAIIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.47, ALogP 2.92, HBA 7, HBD 1, PSA 107.94, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C=O)cc1
InChIKey: VONOIJANCIBCCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 414.47, ALogP 2.62, HBA 8, HBD 1, PSA 117.17, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(F)cc4)n3)sc2c1
InChIKey: NGSRUBNPADDFMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.43, ALogP 2.75, HBA 7, HBD 1, PSA 107.94, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIKey: VCJWIQSKFCCZBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.89, ALogP 3.26, HBA 7, HBD 1, PSA 107.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIKey: DYIDWEGAAUNJJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.44, ALogP 2.52, HBA 9, HBD 1, PSA 151.08, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccccc4)n3)sc2c1
InChIKey: IVUHHVJYLLLZTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 400.44, ALogP 2.49, HBA 7, HBD 2, PSA 128.17, QED 0.54
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C(=O)O)cc1
InChIKey: QPZZXWJVCVTEHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.47, ALogP 2.8, HBA 7, HBD 2, PSA 128.17, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C(=O)O)cc1
InChIKey: WSQVAPWGXUXOEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.47, ALogP 2.5, HBA 8, HBD 2, PSA 137.4, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccc(F)cc4)n3)sc2c1
InChIKey: LULLZYOTEFPUIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.43, ALogP 2.63, HBA 7, HBD 2, PSA 128.17, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIKey: GJCNNRMNQRYWAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 434.89, ALogP 3.15, HBA 7, HBD 2, PSA 128.17, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIKey: OJDFHJWIWFJZGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.44, ALogP 2.4, HBA 9, HBD 2, PSA 171.31, QED 0.35
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccccc1
InChIKey: ICHCWKRONKRJHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 381.44, ALogP 2.67, HBA 7, HBD 1, PSA 114.66, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C#N)cc1
InChIKey: YOSMGRMRFJGZFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 395.47, ALogP 2.98, HBA 7, HBD 1, PSA 114.66, QED 0.57
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C#N)cc1
InChIKey: PTVBOBIBFVUWSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 411.47, ALogP 2.68, HBA 8, HBD 1, PSA 123.89, QED 0.55
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc(F)cc1
InChIKey: GVLMKEXABAXFSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 399.43, ALogP 2.81, HBA 7, HBD 1, PSA 114.66, QED 0.57
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc(Cl)cc1
InChIKey: UNUQSUMSGCTBDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.89, ALogP 3.32, HBA 7, HBD 1, PSA 114.66, QED 0.55
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: DTJCQDJRCNKOLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.44, ALogP 2.58, HBA 9, HBD 1, PSA 157.8, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccccc4)n3)sc2c1
InChIKey: YNFKWSOBJYKUMO-DJKKODMXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.46, ALogP 2.6, HBA 8, HBD 2, PSA 123.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1
InChIKey: LLPRSLPCGOKYPB-AWQFTUOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 413.48, ALogP 2.91, HBA 8, HBD 2, PSA 123.46, QED 0.3
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1
InChIKey: YBGCWXAQRGYGHV-AWQFTUOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.48, ALogP 2.61, HBA 9, HBD 2, PSA 132.69, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc(F)cc4)n3)sc2c1
InChIKey: AXXWWYHZBZVCMD-DNTJNYDQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.45, ALogP 2.74, HBA 8, HBD 2, PSA 123.46, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIKey: VQEQZHUYKZAPIF-DNTJNYDQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.9, ALogP 3.26, HBA 8, HBD 2, PSA 123.46, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIKey: MEZPBTZDUZEKKK-UFWORHAWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydrase assay method
Measurement: Ki = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.45, ALogP 2.51, HBA 10, HBD 2, PSA 166.6, QED 0.21
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: FUPBUDKYYZXUDZ-CYVLTUHYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) after 1 hr by microfluidic assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.43, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCN(C(=O)CCCl)CC2)cc1
InChIKey: LSMZOIVOZFFQQJ-CYVLTUHYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) after 1 hr by microfluidic assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 395.89, ALogP 3.46, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3nc4ccccc4s3)C2)CC1
InChIKey: ZLTVSWBCHPHOOM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 397.5, ALogP 2.56, HBA 8, HBD 1, PSA 74.61, QED 0.71
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3cnc4ccccc4n3)C2)CC1
InChIKey: MTBXSCIEYVPHDN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.46, ALogP 1.9, HBA 8, HBD 1, PSA 87.5, QED 0.7
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ncc4ccccc4n3)C2)CC1
InChIKey: UCZWMJGLQSSNCI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 392.46, ALogP 1.9, HBA 8, HBD 1, PSA 87.5, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(NC(=O)Nc3ccccc3)n(-c3ccccc3)n2)cc1
InChIKey: XAQACPJSCZIIRK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.43, ALogP 4.59, HBA 5, HBD 2, PSA 81.07, QED 0.53
Compound (SMILES): Clc1ccc2ncc3nc(-c4ccccc4)nn3c2c1
InChIKey: QFVSYVXBRJZMLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 280.72, ALogP 3.6, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): c1ccc(-c2nc3cnc4ccccc4n3n2)cc1
InChIKey: COQJCZSSQVFNRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1ccc2ncc3nc(-c4ccccc4)nn3c2c1
InChIKey: ZUFVVAQGLGKWBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2401 nM (pChEMBL 5.619999885559082)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cnc4ccc(C)cc4n3n2)cc1
InChIKey: DIJGYMFCQTYMFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2016 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.33, ALogP 3.26, HBA 5, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CC1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)NC1=O
InChIKey: HGGYIQWUUJPSKB-MRIFWDATSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.69, ALogP 6.67, HBA 4, HBD 1, PSA 72.47, QED 0.15
Compound (SMILES): CC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: JIGCTXHIECXYRJ-ILWBRPEASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 50020 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.58, ALogP 6.93, HBA 2, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): CC1=C(C)C(=O)[C@@]2(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)[C@@](C)(O)C1=O
InChIKey: XSELOQGXDYVVCH-CYDJTLQWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.72, ALogP 6.97, HBA 4, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): CC(=O)/C(=C/C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: FVDBETHWYUBTJW-FONZPGPPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 426.69, ALogP 7.12, HBA 2, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): CC(C)C(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VMXMLOFNEQBYHM-INVHITAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 49970 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.63, ALogP 6.34, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(O)c1
InChIKey: IZFUPPZOBLFMFM-CQSZACIVSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.36, ALogP 2.82, HBA 5, HBD 3, PSA 102.76, QED 0.72
Compound (SMILES): CC(C)C(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: PIKGHHDFMNGOLR-QGZVFWFLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.46, ALogP 3.67, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): CC(C)CC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: CJLZUKCACMUYFP-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.48, ALogP 4.06, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): CCCCC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: WCWNRFDGXTWFSD-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.48, ALogP 4.21, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(OC(=O)CC2CC2)c1
InChIKey: CGQOANXOCNXBEZ-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 491.47, ALogP 3.82, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): CC(C)(C)CC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: MEKDARVTPYLDOP-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 507.51, ALogP 4.45, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)O)c1
InChIKey: BUUHEMAERBFGQP-CQSZACIVSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.37, ALogP 2.81, HBA 5, HBD 3, PSA 119.83, QED 0.66
Compound (SMILES): CC(C)OC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: XZLFUVLTQKFWJP-QGZVFWFLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.46, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): CC(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: COYVCOHEUZGEOW-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 493.48, ALogP 3.93, HBA 6, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CCCCOC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: URISKPNQJPSLOM-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.48, ALogP 4.07, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)OCC2CC2)c1
InChIKey: BHHOJBVOBUMJRY-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.47, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): CC(C)(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: RQTOIOULULFFJW-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 507.51, ALogP 4.32, HBA 6, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)C(C(C)(C)C)C3)c12
InChIKey: JBNLRXGSIJBDMC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 479.59, ALogP 4.1, HBA 6, HBD 2, PSA 106.69, QED 0.59
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN4C(=O)N(c5ccccc5)CC4C3)c12
InChIKey: XMQJTVUUGGWRNA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.4, HBA 4, HBD 1, PSA 68.36, QED 0.77
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(OC(C)C)c4)CC3)c12
InChIKey: SPFGMXTXKGFEMU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.49, ALogP 3.91, HBA 5, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@H](C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12
InChIKey: VCYAIYACPTUHNX-YJBOKZPZSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.52, ALogP 3.43, HBA 6, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@H](C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@H](C)C3)c12
InChIKey: VCYAIYACPTUHNX-QAPCUYQASA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.52, ALogP 3.43, HBA 6, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): C=CCC1(C(=O)Nc2cccc(Cl)c2)CCN(c2ncnc3[nH]cc(C)c23)CC1
InChIKey: XIMVZDIPXNUARA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.92, ALogP 4.72, HBA 4, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C)(C(=O)Nc4cccc(C(C)(C)C)c4)CC3)c12
InChIKey: UFFGIZGDBJFJBO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 405.55, ALogP 4.81, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): C=CCC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]cc(C)c23)CC1
InChIKey: BYJACWIXRRGPAO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.55, ALogP 4.13, HBA 6, HBD 2, PSA 103.45, QED 0.53
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: NDUMDYQFHRPXEL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.52, ALogP 3.57, HBA 6, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(O)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: JFKVNPYSINXUEZ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.49, ALogP 2.3, HBA 7, HBD 3, PSA 123.68, QED 0.57
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(OC(=O)N(C)C)c4)(N(C)C)CC3)c12
InChIKey: HMZQIUFZSWXUEG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 465.56, ALogP 2.87, HBA 7, HBD 2, PSA 106.69, QED 0.6
Compound (SMILES): COCCOCC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]cc(C)c23)CC1
InChIKey: PNEHHQFPYPNPDP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human Rock1 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 510.6, ALogP 3.22, HBA 8, HBD 2, PSA 121.91, QED 0.42
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(Cc4c[nH]cn4)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PAOJADRMYANSIV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.58, ALogP 3.52, HBA 7, HBD 3, PSA 132.13, QED 0.37
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CCN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: TVCSBVZJGSWVFO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 493.61, ALogP 3.5, HBA 7, HBD 2, PSA 106.69, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C[C@H]1C
InChIKey: LLFRXYFZGCTTDG-OTGJNIAMSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as phosphorylation by Western lightning enhanced chemiluminescent reagent/HRP activity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 514.48, ALogP 2.59, HBA 11, HBD 4, PSA 172.96, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C[C@H]1C
InChIKey: HEDQIXPQCXBXDD-HZQSEOSJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as phosphorylation by Western lightning enhanced chemiluminescent reagent/HRP activity assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 472.45, ALogP 2.02, HBA 10, HBD 5, PSA 166.89, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C[C@H]1C
InChIKey: WADXCMSONJVPKX-LTBIHHBXSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as phosphorylation by Western lightning enhanced chemiluminescent reagent/HRP activity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.48, ALogP 2.59, HBA 11, HBD 4, PSA 172.96, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)CC[C@@H]1OC(C)=O
InChIKey: OTPCQHIGGWABCT-CVOKININSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as phosphorylation by Western lightning enhanced chemiluminescent reagent/HRP activity assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.46, ALogP 2.34, HBA 11, HBD 4, PSA 172.96, QED 0.38
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3COC3)cc12
InChIKey: GWMDENGFCFQQOL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.28, ALogP 0.14, HBA 6, HBD 2, PSA 75.19, QED 0.8
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3CCNC3)cc12
InChIKey: ZJEHCDPDWFIWKX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 287.32, ALogP 0.1, HBA 6, HBD 3, PSA 77.99, QED 0.72
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3CCCNC3)cc12
InChIKey: LXFWLPJPROSWSU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.35, ALogP 0.49, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3CCNCC3)cc12
InChIKey: QJZXNTGQYLVSGK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 301.35, ALogP 0.49, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3CCCNCC3)cc12
InChIKey: OMQCNSKZLNYXPN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.38, ALogP 0.88, HBA 6, HBD 3, PSA 77.99, QED 0.76