lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1
InChIKey: DSGMXVREKDZDJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 286.76, ALogP 3.83, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1
InChIKey: NOCNSQXLPHAYGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 286.76, ALogP 3.83, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)NO
InChIKey: BOTBTKMTPIXLNL-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of FLAG-tagged HDAC1 in rat liver extract using fluorescent small molecule as substrate
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 378.47, ALogP 2.51, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2)cc1)NO
InChIKey: QOKZTCUJJXJNPS-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-6-tagged full length HDAC8 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.56, ALogP 3.83, HBA 5, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: OMNSMDKNUMOYAR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-6-tagged full length HDAC8 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 462.57, ALogP 4.94, HBA 7, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): COC(=O)[C@@H](Cc1ccccn1)NC(=O)CCCCCCCC(=O)NO
InChIKey: PFCFDLMMOWZLPP-OAHLLOKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 365.43, ALogP 1.52, HBA 6, HBD 3, PSA 117.62, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1ccccn1)NC(=O)CCCCCCCC(=O)NO
InChIKey: PFCFDLMMOWZLPP-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 365.43, ALogP 1.52, HBA 6, HBD 3, PSA 117.62, QED 0.22
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIKey: ZBHIXLLQTRBMHO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.43, ALogP 4.13, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: RIGDHZDQFISNAD-MDWZMJQESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 uM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.43, ALogP 3.57, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): Cc1ncsc1C(=O)N1CCC(CCCCNC(=O)c2cc3cnccc3[nH]2)CC1
InChIKey: CSHKAYNRMWZXLU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.56, ALogP 3.78, HBA 5, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: DVQBLDBVWMOMBH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.61, ALogP 5, HBA 7, HBD 4, PSA 156.53, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: OZZMVGJQVVRCDZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.64, ALogP 5.39, HBA 7, HBD 4, PSA 156.53, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: KPACBFJTZSMBKD-OAQYLSRUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using S-2444 as substrate after 3 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 533.59, ALogP 3.13, HBA 7, HBD 6, PSA 187.72, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: CATVOBGLOJBTJR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using S-2444 as substrate after 3 mins
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 503.56, ALogP 3.77, HBA 6, HBD 5, PSA 167.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: GCBXPOHPNDVIFD-HSZRJFAPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using S-2444 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 557.61, ALogP 3.97, HBA 8, HBD 5, PSA 176.76, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UVNHLBMANWDQRC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using S-2444 as substrate after 3 mins
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 527.58, ALogP 4.61, HBA 7, HBD 4, PSA 156.53, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: GCOUBMRQKZVBLN-OAQYLSRUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using S-2444 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 546.58, ALogP 3.3, HBA 8, HBD 6, PSA 192.55, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: VONRMZQOIJRIBX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using S-2444 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 516.56, ALogP 3.94, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: QOJVSMMGUMUYEI-OAQYLSRUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using S-2444 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 534.57, ALogP 2.94, HBA 7, HBD 5, PSA 180.94, QED 0.28
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: AMJCTDBATIKENQ-YRDFTBLNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 22320 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.38, ALogP -0.4, HBA 11, HBD 7, PSA 186.37, QED 0.24
Compound (SMILES): O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1
InChIKey: KJIWCKSQHHNTTL-CTAUWVKESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 44440 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.4, ALogP -1.22, HBA 11, HBD 7, PSA 186.37, QED 0.29
Compound (SMILES): N=C(N)c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1
InChIKey: BXRFHMBBGCZJBW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 523.07, ALogP 3.67, HBA 4, HBD 2, PSA 102.24, QED 0.21
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(Cl)c(Cl)c3)nn12
InChIKey: NDFXXVAZVMLCPA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 328.18, ALogP 2.37, HBA 5, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)c(Cl)c3)nn12
InChIKey: HEEUTQZCYUHGBE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.16, ALogP 2.45, HBA 5, HBD 2, PSA 78.84, QED 0.68
Compound (SMILES): COc1cc(C/C=C(/Cl)Cc2cc(O)cc(O)c2)c(OC)cc1Cl
InChIKey: MKTUZAYNCRKLDS-YIXHJXPBSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Inhibition of recombinant Staphylococcus aureus FtsZ GTPase activity expressed in Escherichia coli BL21 (DE3) assessed as production of inorganic phosphate after 20 mins by malachite green-phosphomolybdate colorimetric assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 369.24, ALogP 4.68, HBA 4, HBD 2, PSA 58.92, QED 0.78
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LGPZOXRRYSXVRO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 458.56, ALogP 5.26, HBA 5, HBD 0, PSA 40.8, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NJMKARGNXIFRMB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.59, ALogP 5.65, HBA 5, HBD 0, PSA 40.8, QED 0.2
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CQWMQGSNRSBACI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 486.61, ALogP 6.04, HBA 5, HBD 0, PSA 40.8, QED 0.17
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WIMAFXCBIAQYPM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 500.64, ALogP 6.43, HBA 5, HBD 0, PSA 40.8, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LZTOPEQFNUAAMN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.67, ALogP 6.82, HBA 5, HBD 0, PSA 40.8, QED 0.13
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OMUWDMDMIOJXQA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: IZKKKJBGIRJIRI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: GDISLTPRLVIGPW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZYNBLLLKIIHRNZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ACZFBLYRZQNKFS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: XSYJYGYWILMQPY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): CCc1ccccc1SCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PDFKKEWEBKOEBU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.61, ALogP 5.82, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1F)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: SKHHXKJPTDZSER-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.55, ALogP 5.4, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccccc1SCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: IMGAXTVYMSVNFV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.59, ALogP 5.27, HBA 6, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
InChIKey: XSJFPSCYMJFDNI-QGKMEOSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha C1A domain (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 562.7, ALogP 4.24, HBA 9, HBD 3, PSA 131.75, QED 0.44
Compound (SMILES): C/C=C(\C(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: HNCLEZKNPBHHDO-BASWHVEKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.3, ALogP 1.78, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: NCWHLVDRDBQEIS-PQMHYQBVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 262.35, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C1CCCCC1
InChIKey: GMNMCZLPFOHBOV-CFZMTHNTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.42, ALogP 3.34, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: NJIAUXVFZOOXDJ-DXNYSGJVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.35, ALogP 0.89, HBA 4, HBD 4, PSA 104.45, QED 0.44
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: OPZIEWUCAYKXKA-CPSFFCFKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.41, ALogP 1.53, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): C/C=C1\C(=O)N(CC(=O)O)C(=O)N(Cc2ccc(NC(=O)CN)cc2)C1C(C)C
InChIKey: PHAATYRRJDAOHG-TVPGTPATSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 1.4, HBA 5, HBD 3, PSA 133.04, QED 0.59
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(NC(=O)CN)cc1)C(C)C
InChIKey: DVHYCJSDRSSPME-TVPGTPATSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.46, ALogP 0.85, HBA 5, HBD 5, PSA 133.55, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CWAHAVYVGPRZJU-XUXIUFHCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 614.62, ALogP -5.8, HBA 10, HBD 11, PSA 342.32, QED 0.04
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-HXBUSHRASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1
InChIKey: ZOODZYUWJGCNEZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 361.4, ALogP 1.43, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DDRGILNOFBBNCL-JUNGZKGVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Competitive inhibition of rat intestine sucrase using sucrose as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.3, ALogP -1.13, HBA 8, HBD 6, PSA 147.68, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIKey: IQPUWQFQDKVXMD-MTDSJYKWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestine maltase using maltose as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by glucose oxidase colorimetric method
Measurement: IC50 = 51930 nM (pChEMBL 4.289999961853027)
Descriptors: MW 340.33, ALogP -0.83, HBA 8, HBD 5, PSA 136.68, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1O
InChIKey: RBRQCDVKSSLYKC-MTDSJYKWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestine maltase using maltose as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by glucose oxidase colorimetric method
Measurement: IC50 = 20810 nM (pChEMBL 4.679999828338623)
Descriptors: MW 340.33, ALogP -0.83, HBA 8, HBD 5, PSA 136.68, QED 0.35
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(C)c3n2)cc1
InChIKey: HMPQQYCOBUJYSG-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)nc(C(C)(C)O)n3C)cc1
InChIKey: IPHNOCGBVIOIIF-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 453.55, ALogP 2.62, HBA 8, HBD 3, PSA 117.43, QED 0.54
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1
InChIKey: RQSSERSPQAOXGS-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.49, ALogP 2.88, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3CC)n2)cc1
InChIKey: WRTOVIRXJCSIDO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.88, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1
InChIKey: RUKPARYVYJUSPH-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCCOCC3)c3c(ncn3C)n2)cc1
InChIKey: OYGGKACTHFOZAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ccn3C)n2)cc1
InChIKey: JMWDTMSHFAJXAF-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.48, ALogP 3, HBA 6, HBD 2, PSA 84.31, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ccn3C)n2)cc1
InChIKey: UQQNCUSOTQLDEE-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.51, ALogP 3.39, HBA 6, HBD 2, PSA 84.31, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(cnn3C)n2)cc1
InChIKey: VTYVKKWVPPWPFR-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(cnn3C)n2)cc1
InChIKey: DFFHBQFOKXDZFK-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1
InChIKey: UOSMQIZUJQHAMW-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.52, ALogP 3.1, HBA 7, HBD 2, PSA 97.2, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1
InChIKey: MKLJKVWGDOVVKJ-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.45, ALogP 2.15, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CC(C)(O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1CCO
InChIKey: FDDKQQRYIKXUCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.44, ALogP -0.08, HBA 11, HBD 3, PSA 148.33, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(CCO)c3n2)cc1
InChIKey: RNSKAEKUJPCTAD-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 483.57, ALogP 2.08, HBA 9, HBD 4, PSA 137.66, QED 0.4
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(C)c3n2)cc1
InChIKey: CLQHPLAUSBFUDC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.55, ALogP 2.62, HBA 8, HBD 3, PSA 117.43, QED 0.54
Compound (SMILES): N#Cc1ncccc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: GYVJOZFXJPKNSE-ZOCJHBHESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.5, ALogP 3.06, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): CC1(C)[C@@H]2CN(C(=O)N3C[C@@H]4CN(c5ccccn5)C[C@@H]4C3)C[C@@H]21
InChIKey: BNPTVHTYSPQYAZ-GEEKYZPCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 326.44, ALogP 2.16, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
InChIKey: OJVHRVLPSCDXSQ-CALCHBBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1CCC2(CCCC2)CC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: WGSYAZICWYDFSE-HDICACEKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.5, ALogP 3.23, HBA 3, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): O=C(N1CCC2(CCCCC2)CC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: GLGIOPURNZDMQH-KDURUIRLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.53, ALogP 3.62, HBA 3, HBD 0, PSA 39.68, QED 0.76
Compound (SMILES): O=C(N1CC2CCC(C2)C1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: SUJOVYPQNKHIBN-UCUFBTAOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 326.44, ALogP 2.3, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1CC2CCCC(C2)C1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: GSFNZBZGEPOYGN-OWCVQMPJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.47, ALogP 2.69, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: KQIPXKXXBWSYRS-BETUJISGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 2.02, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CC1(C(=O)N2C[C@@H]3CN(c4ccccn4)C[C@@H]3C2)CCCCC1
InChIKey: TXPKVAPIGMNWBO-IYBDPMFKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 313.45, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: WOJIXIGVBVWYMV-OKILXGFUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 287.41, ALogP 2.41, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: FGLNLMWPPRTVSQ-VVQVYFJTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.52, ALogP 3.58, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(N1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: QOUWYJJHAXVSLC-MFCSDITOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.48, ALogP 2.59, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): O=C(N1C[C@@H]2CN(c3cccc(F)n3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: ONDATJWTDJKWQG-GLPCNKFJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.48, ALogP 3.33, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccc(F)cn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: CTIALYPMFHVRTI-GLPCNKFJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.48, ALogP 3.33, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): N#Cc1ccccc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: QZWWRTJEEHDDIY-AOZBFSTRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.52, ALogP 3.67, HBA 3, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): N#Cc1cccnc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: UZCTURIYHIJMQE-INJWLFRUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 376.5, ALogP 3.06, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): N#Cc1ccncc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: WPNVDRZHYVBTOF-INJWLFRUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 376.5, ALogP 3.06, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): C[C@H]1CC[C@@]2(c3cccc(O)c3)CCN(C)[C@@H]1C2
InChIKey: GYMNUWBSTONAJV-APHBMKBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@H]1CC[C@@]2(c3cccc(O)c3)CCN(CCc3ccccc3)[C@@H]1C2
InChIKey: MXSMCRSZBLTQLV-CDNPAEQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ncn[nH]1)C(=O)OC2
InChIKey: QMWVKTPQBGNNFN-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.41, ALogP 2.41, HBA 7, HBD 3, PSA 126.43, QED 0.49
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO1)C(=O)OC2
InChIKey: QHUFFWPCQKTQFN-SHBKCBRUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 361.39, ALogP 2.12, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H]1CO1)C(=O)OC2
InChIKey: QHUFFWPCQKTQFN-GSDOMDMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.39, ALogP 2.12, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): Cc1cc(C)c(Nc2cc(OCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: VGQOQVGHPBIOJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.59, ALogP 4.86, HBA 8, HBD 2, PSA 95.33, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
InChIKey: IRRZMAXYIYCORM-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.6, ALogP 4.49, HBA 10, HBD 2, PSA 132.01, QED 0.3
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1
InChIKey: UQTACKICOKMCMG-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1
InChIKey: FBCUPTAILZTIGS-GUTACTQSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1
InChIKey: BXMJPRZGUPZWSJ-GUTACTQSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1
InChIKey: HNEJMLIGHOTICV-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64