lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: YHXMXOIXOYVPAO-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 58060 nM (pChEMBL 4.239999771118164)
Descriptors: MW 417.55, ALogP 5.78, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ODDLUJFKRBXEAV-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.49, ALogP 2.89, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: HBEKNGSODXFMMQ-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 402.45, ALogP 2.54, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: GAHXAXBPTNBDFH-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 481.34, ALogP 3.3, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: BPUYCCMTBNUYAN-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.89, ALogP 3.19, HBA 4, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: AMNQDPUKNDHUGB-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.44, ALogP 2.68, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2I)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: VZUJUIONFIJSIE-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2cccc(I)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: CGZTYJDMCMAZBO-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: JQQCMQLLJHRXIA-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CF)ccc32)cc1
InChIKey: DKRXATGOSDBMOO-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 432.47, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: PIGGZGJQYDLIOC-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 60890 nM (pChEMBL 4.210000038146973)
Descriptors: MW 431.58, ALogP 6.17, HBA 4, HBD 0, PSA 30.93, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: BHJFIDLOLKHINR-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 39160 nM (pChEMBL 4.409999847412109)
Descriptors: MW 445.6, ALogP 6.56, HBA 4, HBD 0, PSA 30.93, QED 0.22
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: AVFUXTVJYXLXST-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 459.63, ALogP 6.95, HBA 4, HBD 0, PSA 30.93, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: XNUWHVLVNUBDJT-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: HUTVEAXPXCBURP-FOCLMDBBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 487.68, ALogP 7.73, HBA 4, HBD 0, PSA 30.93, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
InChIKey: GRRRZGUPRWBZCH-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: XPQCSVSGABSVCD-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 54930 nM (pChEMBL 4.260000228881836)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(OC)c1
InChIKey: PPOSVTRUDAFCMW-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 71530 nM (pChEMBL 4.150000095367432)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(OC)cc1
InChIKey: YBLRBPIBVJGKEZ-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 89730 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1F
InChIKey: SCGDNTYOVUGZDM-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 86610 nM (pChEMBL 4.059999942779541)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1ccccc1
InChIKey: YTSNWZDQHQNOFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 K103N mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 388.42, ALogP 2.78, HBA 6, HBD 0, PSA 70.3, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
InChIKey: ZDJFVFYJAYZNFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.09, HBA 6, HBD 0, PSA 70.3, QED 0.49
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
InChIKey: VIWUAOMHSRCSMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): Cn1ncc2c1-c1c(Br)sc(Br)c1C2NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: ZNDVGZNYUFTVCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.34, ALogP 4.01, HBA 6, HBD 1, PSA 53.4, QED 0.51
Compound (SMILES): COc1cc2c(=O)n(CCc3cccc(Cl)c3)ccc2cc1-n1cnc(C)c1
InChIKey: KTZKXUJQVIJUTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc2c(=O)n(CCc3cccc(Cl)c3)ccc12
InChIKey: ZOFFXRMCWNHNJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)ccc3c2O)cn1
InChIKey: BAFZDGGODDOWMV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.37, ALogP 4.27, HBA 5, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: VBGHXRDKKCVQKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.39, ALogP 4.1, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: DVLHRVTYZXQIFL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.38, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2(c4ccc(Cl)cc4)CC2)C3=O)cn1
InChIKey: GTJLNXXRAGOAKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.89, ALogP 3.18, HBA 5, HBD 0, PSA 60.13, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1
InChIKey: OGHJXOTVUXFYPG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2Cl)C3=O)cn1
InChIKey: OMLMKKKGMTYKBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.85, ALogP 2.53, HBA 6, HBD 0, PSA 69.36, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: PVQOWOXVZFGCMX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1
InChIKey: SIXQXJYSEYZYKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc4ccc(F)cc24)C3=O)cn1
InChIKey: JKYPDGRYYKKADH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.46, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1
InChIKey: LMHCSROINXGOON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as reduction of amyloid beta 42 level preincubated for 30 mins measured after 1.5 hrs by Western blotting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.62, ALogP 3.9, HBA 8, HBD 0, PSA 95.66, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)c1
InChIKey: IMNMXRIDDYENFD-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccncc1
InChIKey: CEWXULHLBUPCIU-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccnc(Cl)c1
InChIKey: LIGOAIBKNPZYHD-YRGRVCCFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.77, ALogP 3.54, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1cccnc1
InChIKey: YNZDJAQJOUFZIH-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(C)c3)c2cc1OC
InChIKey: RBPYJYDXSQJZHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 4.01, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(C)=O)cc3)c2cc1OC
InChIKey: FHODFBPGUBHIJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.59, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)c1
InChIKey: IMNMXRIDDYENFD-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccncc1
InChIKey: CEWXULHLBUPCIU-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccnc(Cl)c1
InChIKey: LIGOAIBKNPZYHD-YRGRVCCFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.77, ALogP 3.54, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1cccnc1
InChIKey: YNZDJAQJOUFZIH-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: OUAYPLUHINPFJL-MWLCHTKSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.34, ALogP 1.98, HBA 5, HBD 2, PSA 94.46, QED 0.9
Compound (SMILES): N#CC1CCCC1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4cnc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: GNZKXRXWADXJOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Radiometric Filter Plate Assay: 200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 μCi/assay 33P ATP and appropriate concentrations of compounds. After a twenty minute incubation, the reactions were washed through filter plates and read on a scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 377.4, ALogP 3.29, HBA 7, HBD 2, PSA 108.17, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: GOTKZROZHBWZJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL1 T315I mutant by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.54, ALogP 4.52, HBA 4, HBD 2, PSA 63.84, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of wild type human ZAP70 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cc(OC)c1OC
InChIKey: UQHKXSZPEUNUDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q80XI6
Assay: Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFalpha release after 8 hrs by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.45, ALogP 5.4, HBA 4, HBD 2, PSA 72.16, QED 0.41
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: YVKIJUOXNIWLHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q80XI6
Assay: Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFalpha release after 8 hrs by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 325.38, ALogP 4.36, HBA 3, HBD 3, PSA 83.38, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: DFBYFJSXUCUKLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q80XI6
Assay: Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFalpha release after 8 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): Nc1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: MPTRQLXNBJOFSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Radiometric Filter Plate Assay: 200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 μCi/assay 33P ATP and appropriate concentrations of compounds. After a twenty minute incubation, the reactions were washed through filter plates and read on a scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.36, ALogP 3.75, HBA 4, HBD 3, PSA 96.27, QED 0.46
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccccc2)C=C[C@H]3[C@H]1C5
InChIKey: HBGUKHSNIWDVFP-XUZRCCIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.51, ALogP 3.04, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: JRAYHZWPXHIVJI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13 after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.97, ALogP 3.96, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QPNYSIWOKUFJDJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 392.53, ALogP 3.35, HBA 5, HBD 1, PSA 52.33, QED 0.74
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: ISGVIWPJZIQAJO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.95, ALogP 3.7, HBA 5, HBD 1, PSA 52.33, QED 0.71
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: FFEHZWWAKZFKGK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.5, ALogP 3.04, HBA 5, HBD 1, PSA 52.33, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(C)cc3)csc2=N)CC1
InChIKey: ZIFWCHUSQIPOCD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.47, ALogP 1.7, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: PIDHTUREIXPEFO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.89, ALogP 2.04, HBA 5, HBD 1, PSA 69.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(C)CC2)cc1
InChIKey: RVXLBYMWQICVBU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 17080 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.46, ALogP 1.78, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: UJTCLCSSFRMSEH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.44, ALogP 1.39, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: AXKCLMARXPEYOI-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.88, ALogP 2.12, HBA 5, HBD 1, PSA 52.33, QED 0.92
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCOCC2)cc1
InChIKey: MXCHJXBXBFDTNS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 317.41, ALogP 1.86, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: XYYGTTPKVXBPPI-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 28250 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.43, ALogP 1.47, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCOCC1
InChIKey: BPAPVVZKFSFVIH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 24440 nM (pChEMBL 4.610000133514404)
Descriptors: MW 303.39, ALogP 1.55, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCOCC1
InChIKey: IHOGKRIRHORAHV-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human vitamin D3 receptor
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.83, ALogP 2.21, HBA 5, HBD 1, PSA 58.32, QED 0.93
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)cc1
InChIKey: YQVNLEYHEXIBNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 418.84, ALogP 3.7, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)c1
InChIKey: NPYHVKHWRDSLAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 418.84, ALogP 3.7, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIKey: CHFSRPYBDAIBQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.51, ALogP 2.88, HBA 9, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIKey: NXZQKEJXOSVRFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 469.51, ALogP 2.88, HBA 9, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIKey: DRGNKFXIAXKCCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 6382 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.55, ALogP 2.8, HBA 9, HBD 2, PSA 108.28, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: JJQDZMPHVLCCFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 482.55, ALogP 2.8, HBA 9, HBD 2, PSA 108.28, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCCC5)cc4)nc32)c1
InChIKey: VJFSMDWEMFOWDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.53, ALogP 4.03, HBA 8, HBD 2, PSA 105.04, QED 0.41