lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: PTMPPGLFZQZAPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c1
InChIKey: CUADQAQEEQKSCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccccc1N1S(=O)(=O)c2ccccc2S1(=O)=O
InChIKey: OANGNCCVTPMLCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): CCc1ccc(O)cc1O
InChIKey: VGMJYYDKPUPTID-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as diphenolase activity by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 138.17, ALogP 1.66, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc2cccc(F)c2)c1.Cl
InChIKey: XUZIZYABVIGQTE-OTAQOGQISA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.52, ALogP 2.48, HBA 5, HBD 3, PSA 72.2, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC(C)Cc2cccc(F)c2)c1.Cl
InChIKey: XUZIZYABVIGQTE-NNANKNBJSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.52, ALogP 2.48, HBA 5, HBD 3, PSA 72.2, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(Cl)c2)c1
InChIKey: SLFXGXAWJWFFCO-JPXCIIHESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.95, ALogP 2.92, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cccc(C2CC2NCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
InChIKey: AMEMBWOWTMXVHT-QBKZBJQZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.54, ALogP 2.57, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(F)c2)c1
InChIKey: OPKCBCPSRYBLIJ-DBOLQNLKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 384.5, ALogP 2.4, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(F)c2)c1
InChIKey: OPKCBCPSRYBLIJ-JPXCIIHESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 384.5, ALogP 2.4, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-TUGCOKMYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-SEDAZVQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-IBPRQYQWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-ZKNHNOBHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-KSVNGYGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-MIALQEHNSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-OGNFBWPZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-XAMWDVODSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-CPLUKWAASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MV4-11 cells assessed as inhibition of STAT5 phosphorylation after 20 hrs by Western blotting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Nc3ncnc4[nH]ncc34)cc2)c1
InChIKey: SSOPBCAOUYATLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 375.39, ALogP 3.75, HBA 6, HBD 4, PSA 116.85, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: JWEDGONIPHOTHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 424.26, ALogP 4.5, HBA 5, HBD 4, PSA 107.62, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Nc3ncnc4[nH]ncc34)cc2)c1C
InChIKey: VWCFFXCKCOGDHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.42, ALogP 4.36, HBA 5, HBD 4, PSA 107.62, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: NCYWRKUXDWOIBL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.36, ALogP 4.76, HBA 5, HBD 4, PSA 107.62, QED 0.39
Compound (SMILES): CC(NC(=O)Nc1ccc(Nc2ncnc3[nH]ncc23)cc1)c1ccccc1
InChIKey: PWXYTXQUAQRJAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.42, ALogP 3.98, HBA 5, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1
InChIKey: UKVCFSOPAQDUHB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.38, ALogP 3.8, HBA 6, HBD 3, PSA 114.05, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: ZDABLTOZCXSNEA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 425.25, ALogP 4.55, HBA 5, HBD 3, PSA 104.82, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1C
InChIKey: XGSWZLFJJSMWPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 374.4, ALogP 4.41, HBA 5, HBD 3, PSA 104.82, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: PPLYMEJBBVJECW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4c3cnn4C)cc2)c1
InChIKey: SFXJOPJCHZOWAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 3.81, HBA 7, HBD 2, PSA 103.19, QED 0.54
Compound (SMILES): Cn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ncnc21
InChIKey: JIWVARRTFYLYOQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.37, ALogP 4.82, HBA 6, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: DUAXMDPWOSWFOO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: APXHFYKTUZWPIJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.25, ALogP 4.55, HBA 5, HBD 3, PSA 104.82, QED 0.45
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: IHEVLQKGFWWIEI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.36, ALogP 4.35, HBA 5, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: MXCDPUJELOTUHB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.26, ALogP 4.09, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(C(F)(F)F)cc1
InChIKey: RIGIEHDTVCPMDK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.33, ALogP 4.42, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(Br)cc1
InChIKey: CAKCWVMJYXCZCX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.23, ALogP 4.16, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)c1ccc(Br)cc1
InChIKey: ZMHUAURSSPWVGN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.23, ALogP 4.16, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: RGMYTZVNRAGGPE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.26, ALogP 4.09, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: ZCBKNYPBRJBNLL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 346.35, ALogP 3.79, HBA 5, HBD 3, PSA 104.82, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccnc1
InChIKey: KFUQJGBOFJJPNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.34, ALogP 3.18, HBA 6, HBD 3, PSA 117.71, QED 0.52
Compound (SMILES): CC(NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)c1ccccc1
InChIKey: MIWZYZZIWMTBTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 374.4, ALogP 4.03, HBA 5, HBD 3, PSA 104.82, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)NC1CCCCC1
InChIKey: CQEDTVBKKZWBLM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1371 nM (pChEMBL 5.860000133514404)
Descriptors: MW 352.4, ALogP 3.6, HBA 5, HBD 3, PSA 104.82, QED 0.67
Compound (SMILES): O=C(NCC1CCCCC1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: VLGJCFHJGFMVLX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.43, ALogP 3.85, HBA 5, HBD 3, PSA 104.82, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: GXAOAPJGDJRCES-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.34, ALogP 3.93, HBA 5, HBD 3, PSA 104.82, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: QYWLCGURHJOURE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.46, ALogP 3.63, HBA 7, HBD 3, PSA 117.29, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: RSRQFBNVFQZQRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1
InChIKey: FLGQCNMOCNDXHW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.43, ALogP 4.91, HBA 5, HBD 3, PSA 104.82, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(F)c1
InChIKey: NMIMNNFWSUROHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.34, ALogP 3.93, HBA 5, HBD 3, PSA 104.82, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1
InChIKey: GBJNDWYKXHMGPB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 430.35, ALogP 4.69, HBA 6, HBD 3, PSA 114.05, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DYHSLBIWHZGQQA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.34, ALogP 5.83, HBA 5, HBD 3, PSA 104.82, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: GTISFBOEAJPQNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant in human MV4-11 cells assessed as decrease in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CC(C)=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O
InChIKey: TXIKNNOOLCGADE-OSRDXIQISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 252.35, ALogP 2.21, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: GBMUQLAGEWYKTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.47, ALogP 6.4, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: JWMBFLXRBZIVNF-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.93, ALogP 3.21, HBA 6, HBD 3, PSA 91.26, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: DHMMQCJCZXAHQH-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 430.48, ALogP 2.7, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1ccccc1O2
InChIKey: VGIMKOQYMXCKHI-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.5, ALogP 2.53, HBA 6, HBD 3, PSA 97.05, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccccc1Cl
InChIKey: LJOVCRKSFLGXBZ-QEGZUFBXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 612.56, ALogP 6.59, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccccc1F
InChIKey: AILPIHZZISVMTB-QEGZUFBXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 34370 nM (pChEMBL 4.460000038146973)
Descriptors: MW 579.65, ALogP 5.57, HBA 4, HBD 1, PSA 69.72, QED 0.41
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: NUGLIROFZZXZSJ-WEMBUXJDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 633.66, ALogP 5.1, HBA 8, HBD 1, PSA 156, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccc(Cl)cc1Cl
InChIKey: VTDKVLOPDSWYSF-RUQYIBFVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 681.45, ALogP 7.9, HBA 4, HBD 1, PSA 69.72, QED 0.28
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: CNWZEGLWLSHLKT-NSQNZTPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 20070 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.72, ALogP 5.9, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccc(Cl)cc1
InChIKey: CAGSYCPJEBZNQR-AMURHSJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 612.56, ALogP 6.59, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccc(F)cc1
InChIKey: YQYQXYGTARGZSC-AMURHSJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.65, ALogP 5.57, HBA 4, HBD 1, PSA 69.72, QED 0.41
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: QJDKSLPODCPDIR-UZJWSWILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 20630 nM (pChEMBL 4.690000057220459)
Descriptors: MW 717.87, ALogP 6.06, HBA 6, HBD 2, PSA 102.06, QED 0.25
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1B(O)O)c1ccccc1)c1ccnc2ccccc12
InChIKey: IEPIMPQGZYJFTN-VQTJNVASSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.25
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1
InChIKey: VEFSZHQQQXLTPA-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 277.09
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: QWMROLCIGVLHNY-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using H-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.17
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1
InChIKey: NFLFYUMFQNNIPE-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 277.09
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DRBWRJPFNOBNIO-KOLCDFICSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 291.12
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: JBEIDHHJQWKELT-PWSUYJOCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 290.13
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: BWLKWDMTSRDUKS-KOLCDFICSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.12
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1F)C(=O)N1CCC[C@H]1B(O)O
InChIKey: ODUXGFPXUMBHHE-KCJUWKMLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.11
Compound (SMILES): C[C@@H](NC(=O)c1ccncc1Cl)C(=O)N1CCC[C@H]1B(O)O
InChIKey: LIXQSARDPQLLTH-KCJUWKMLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 325.56
Compound (SMILES): CCCCCCNC(=O)n1cc(C)c(=O)[nH]c1=O
InChIKey: VEEWGVTWJDZTKK-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 253.3, ALogP 0.98, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CCCCCCNC(=O)n1cc(Cl)c(=O)[nH]c1=O
InChIKey: MVWIGWIKOQYGRO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 273.72, ALogP 1.33, HBA 4, HBD 2, PSA 83.96, QED 0.79
Compound (SMILES): CCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIKey: LLRJQFMAXXADBL-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Enzymatic Assay: r-AC protein samples were pre-incubated with various concentrations of test compounds or vehicle control in 100 mM NaH2PO4/citrate buffer pH 4.5, 0.1% Nonidet P-40, 3 mM DTT for 30 min at 37° C. Samples were incubated with 100 μM N-lauroyl ceramide (Nu-Chek Prep, Elysian, Minn.) at 37° for 30 min. The reaction was stopped by addition of a mixture of chloroform/methanol (2:1 vol/vol) containing 1 nmol of heptadecanoic acid (HDA; NuChek Prep). The organic phases were collected, dried under nitrogen, and analyzed by LC/MS in the negative-ion mode using heptadecanoic acid (HDA) as internal standard (m/z=199 for lauric acid, m/z=269 for HDA). HDA was eluted on an XDB Eclipse C18 column isocratically at 2.2 mL/min for 1 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% acetic acid, and 5 mM ammonium acetate. The column temperature was 50° C.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 307.27, ALogP 1.69, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1cc(CC)c(=O)[nH]c1=O
InChIKey: KTQZLYPNFBVPDF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 267.33, ALogP 1.24, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): CCCCCCNC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
InChIKey: BBZFIIUFDXKSHN-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Acid Ceramidase Activity Assay: A hAC protein preparation (10 μg) was preincubated with inhibitors (final DMSO concentration 1%) in assay buffer (100 mM sodium phosphate, 0.1% Nonidet P-40, 150 mM NaCl, 3 mM DTT, 100 mM sodium citrate, pH 4.5) for 30 min at 37° C. Reactions were started by the addition of 50 μM N-lauroyl ceramide (Nu-Chek Prep, Elysian, Minn.) and carried on for 30 min at 37° C. Reactions were stopped by addition of a mixture of chloroform/methanol (2:1, vol/vol) containing 1 nmol 11-lauroleic acid (NuChek Prep). The organic phases were collected, dried under nitrogen and analyzed by UPLC/MS (Acquity, Waters) in the negative-ion mode monitoring the reaction product (lauric acid, m/z=199) using 11-lauroleic acid as internal standard.Lipids were eluted on an Acquity UPLC BEH C18 column (50 mm length, 2.1 mm i.d., 1.7 μm pore size, Waters) column at 0.5 mL-min−1 for 1.5 min with a gradient of acetonitrile (CH3CN) and water, both containing 0.25% acetic acid and 5 mM ammonium acetat
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 315.37, ALogP 2.34, HBA 4, HBD 2, PSA 83.96, QED 0.8
Compound (SMILES): CCCCCCNC(=O)n1cc(Br)c(=O)[nH]c1=O
InChIKey: DNJPRWUWXCQZFI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Acid Ceramidase Activity Assay: A hAC protein preparation (10 μg) was preincubated with inhibitors (final DMSO concentration 1%) in assay buffer (100 mM sodium phosphate, 0.1% Nonidet P-40, 150 mM NaCl, 3 mM DTT, 100 mM sodium citrate, pH 4.5) for 30 min at 37° C. Reactions were started by the addition of 50 μM N-lauroyl ceramide (Nu-Chek Prep, Elysian, Minn.) and carried on for 30 min at 37° C. Reactions were stopped by addition of a mixture of chloroform/methanol (2:1, vol/vol) containing 1 nmol 11-lauroleic acid (NuChek Prep). The organic phases were collected, dried under nitrogen and analyzed by UPLC/MS (Acquity, Waters) in the negative-ion mode monitoring the reaction product (lauric acid, m/z=199) using 11-lauroleic acid as internal standard.Lipids were eluted on an Acquity UPLC BEH C18 column (50 mm length, 2.1 mm i.d., 1.7 μm pore size, Waters) column at 0.5 mL-min−1 for 1.5 min with a gradient of acetonitrile (CH3CN) and water, both containing 0.25% acetic acid and 5 mM ammonium acetat
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.17, ALogP 1.44, HBA 4, HBD 2, PSA 83.96, QED 0.81
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OCC(C)C)c1=O
InChIKey: OUCNMBDVUWJQBT-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.38, ALogP 1.93, HBA 7, HBD 1, PSA 99.4, QED 0.75
Compound (SMILES): CCCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: JNQHBKLRBXQHJO-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.32, ALogP 1.59, HBA 4, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): CCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIKey: URIQHRVESCIELP-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 239.27, ALogP 0.67, HBA 4, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12
InChIKey: INDQWOOKLCAIBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12)C1CC1
InChIKey: UUJZEVZCQJFBFS-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.4, ALogP 3, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3ccncc3)cc12
InChIKey: CBUYLKNNQWQNOK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cn[nH]c3)cc12
InChIKey: VWAQJEAWMUVOCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.33, ALogP 1.94, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cn[nH]c3)ccc12
InChIKey: XFTPWNPHPOUHGS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.33, ALogP 1.94, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cnn(C)c3)cc12
InChIKey: FSXIGPMPCSBZDX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.36, ALogP 1.95, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnn(C)c3)ccc12
InChIKey: HRYFKEPDIFHNOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.36, ALogP 1.95, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(N3CCN(C)CC3)ccc12
InChIKey: JSGNHFVUNFUTOO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 328.42, ALogP 1.3, HBA 6, HBD 2, PSA 87.38, QED 0.88
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(N3CCOCC3)ccc12
InChIKey: YMNHISNDWVXKND-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 315.38, ALogP 1.39, HBA 6, HBD 2, PSA 93.37, QED 0.89
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnsc3)ccc12
InChIKey: OIMDQFFAUBTXHL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.39, ALogP 2.67, HBA 6, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C
InChIKey: RAUUBCQCCDUMGC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.49, ALogP 2.88, HBA 6, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): CNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1N[C@H](C)C1CC1
InChIKey: BEJAMPAJTWOOOZ-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 424.53, ALogP 3.27, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): Cc1c(-c2ccncc2)ccc2c(NC(C)C)c(C(N)=O)nnc12
InChIKey: MUYJSTCODAMPRU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 3199 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 2.92, HBA 5, HBD 2, PSA 93.79, QED 0.77