lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)O
InChIKey: VHDYUNNUMXSWAO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.12, ALogP 7.39, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)O
InChIKey: YNDQRNMLFMGURO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.92, ALogP 7.82, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n1)C(=O)O
InChIKey: SBEGOPYNOFEYQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.03, ALogP 7.53, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1)C(=O)O
InChIKey: IUAKPBKWPBMZHK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.92, ALogP 7.82, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1)C(=O)O
InChIKey: PFPOGVJUSRHQRU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.13, ALogP 8.18, HBA 7, HBD 2, PSA 88, QED 0.08
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(OC)cc3)cs2)n1)C(=O)O
InChIKey: QCIBHDSGSBKHSX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.05, ALogP 6.52, HBA 8, HBD 2, PSA 97.23, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1)C(=O)O
InChIKey: XOPOHNCFLHDJSL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 521.15, ALogP 7.31, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)c(C)s2)n1)C(=O)O
InChIKey: CKKWYHLKASEGLQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)c(C)s2)n1)C(=O)O
InChIKey: STHHWRMRUPLWFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.95, ALogP 7.58, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)c(CC)s2)n1)C(=O)O
InChIKey: SUMBHZBCTZVPCA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.08, ALogP 7.08, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)n1)C(=O)O
InChIKey: QJZPYGUQBSNYNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.13, ALogP 8.18, HBA 7, HBD 2, PSA 88, QED 0.08
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: XTFGRKCWJGQLHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.47, ALogP 7.17, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: HPJALSYEFMQTCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.42, ALogP 6.39, HBA 7, HBD 2, PSA 88, QED 0.21
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: LCLBMLWDCVQHCX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.37, ALogP 5.61, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): CC[C@@H](Cc1ccc(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: FUKQDYZBSPYJEJ-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.51, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC[C@@H](Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQDUVTPGLRBCNA-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1ccccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JLMKYNGLORSHHP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1cccc(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: YXGACPVGUQXDFZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1ccc(C)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: DXXYZQHCMYWYJO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1c(C)cccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: QGKBVDLQECAUMM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cccc(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: GWBHDCFCUBNVKR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1ccc(C)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: BSSCIPHDXVAFCI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(C)ccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: PUCKHCPITYMJIM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(C)cc(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: MPLPTTLNPDVGGI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(F)cc(F)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: IMDWWFBCGVBAMW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.46, ALogP 4.19, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCC(Cc1cc(Cl)cc(Cl)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: YBIHCFXAMSLIHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.37, ALogP 5.22, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCC(Cc1cccc2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: SGPHLLUCLSONGK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.54, ALogP 5.06, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCC(Cc1ccc2ccccc2c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: FXSCCOANJPANKE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.54, ALogP 5.06, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OC)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQMVFHXSBNJQRP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.56, ALogP 4.54, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCC(Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQDUVTPGLRBCNA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: WNDGXHOAOJXNHG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.56, ALogP 4.54, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCC(Cc1cc(C)c(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: QAIBFISDVFSRKN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1ccc(O)c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: SFFRJYDGTHMNDH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.54, ALogP 4.77, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: PPUNHWFUTBMUGU-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.48, ALogP 3.62, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: KIXSJEJHLVMNMZ-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.51, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12
InChIKey: SNQXTEAQGLZIDL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 295.73, ALogP 3.3, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12
InChIKey: CLGCHUKGBICQTE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Displacement of radiolabeled 4-(azetidin-1-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1-(tritritiomethyl)pyrazolo[3,4-d]pyrimidine from PDE2A in rat striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 414.4, ALogP 3.12, HBA 8, HBD 0, PSA 77.03, QED 0.51
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c([18F])cccc3Cl)nnc12
InChIKey: BXKLAYQKTVKJCY-VNRZBHCFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.87, ALogP 3.88, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: YFRBKEVUUCQYOW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.49, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/CCCCCC/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: NTVOERCQNQYSIK-YHARCJFQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 4.6, HBA 6, HBD 0, PSA 111, QED 0.24
Compound (SMILES): Oc1ccccc1CNCCCCNCc1ccccc1O
InChIKey: AVYDEJXAPPCWJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.4, ALogP 2.76, HBA 4, HBD 4, PSA 64.52, QED 0.54
Compound (SMILES): Oc1ccccc1CNCCCCCNCc1ccccc1O
InChIKey: JBHUFIMLAGWSDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 3.15, HBA 4, HBD 4, PSA 64.52, QED 0.51
Compound (SMILES): Oc1ccccc1CNCCCCCCNCc1ccccc1O
InChIKey: DHSAOPPPTOFPHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 3.54, HBA 4, HBD 4, PSA 64.52, QED 0.48
Compound (SMILES): Oc1ccccc1CNc1ccccc1NCc1ccccc1O
InChIKey: HGBSHORRPLIYFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 4.32, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): Oc1ccccc1/C=N/CCCCC/N=C/c1ccccc1O
InChIKey: JDTPWGFQNPGGKT-OZNQKUEASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 3.81, HBA 4, HBD 2, PSA 65.18, QED 0.58
Compound (SMILES): COc1cccc(/C=N/CC/N=C/c2cccc(OC)c2O)c1O
InChIKey: POOCDAFRRKDABS-AYKLPDECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 2.65, HBA 6, HBD 2, PSA 83.64, QED 0.6
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: FGQLNLNSOMKVOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: KJPICQIEXXARFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCC2CCNCC2)n1
InChIKey: HVIDXJFXDHKCMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 2799 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.48, ALogP 3.16, HBA 6, HBD 3, PSA 74.76, QED 0.64
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCO)n1
InChIKey: BQWLIDAUTKRGNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 19943 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.39, ALogP 2.54, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCCO)n1
InChIKey: KKAICBOHJLVDCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 19187 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.42, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N2CCNCC2)n1
InChIKey: RTCOZPJVISFGRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.42, ALogP 2.16, HBA 6, HBD 2, PSA 65.97, QED 0.8
Compound (SMILES): CCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IPLZGPIOLOENJW-HDJSIYSDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 327.43, ALogP 3.08, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DBWBCGYTGWUQRF-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.49, ALogP 3.86, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCC(C)Nc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: GJZCXJLZZFATOM-KURUOMIPSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 355.49, ALogP 3.85, HBA 6, HBD 3, PSA 82.96, QED 0.7
Compound (SMILES): CCCCN(C)c1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NZKWELHADKRVPQ-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.49, ALogP 3.49, HBA 6, HBD 2, PSA 74.17, QED 0.79
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(N3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: BXVCQFJVWUUMKU-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.47, ALogP 3.24, HBA 6, HBD 2, PSA 74.17, QED 0.88
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NC3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: YYCBPQHVOAJHLZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 20251 nM (pChEMBL 4.690000057220459)
Descriptors: MW 367.5, ALogP 4, HBA 6, HBD 3, PSA 82.96, QED 0.74
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DMDQOCLVSGUEJT-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 341.46, ALogP 3.47, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCCCC2)n1
InChIKey: CURNCKHFJSIYBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 325.46, ALogP 4.5, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(Nc2ccc(N)cc2)n1
InChIKey: OIVLGMGZZCFPCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 334.43, ALogP 4.08, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HSYSSKFCQHXOBP-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ncccc2CN2CCOCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FKDZRIQJGKWTDB-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCNCC2)n1
InChIKey: ARSCEEUSPNVXQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 326.45, ALogP 2.91, HBA 6, HBD 3, PSA 74.76, QED 0.68
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-ABJLESROSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 4781 nM (pChEMBL 5.320000171661377)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-ABJLESROSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-HXQMXDEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-FDPAFNIFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-CDJZJNNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-MBJXGIAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-ABJLESROSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-ABJLESROSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-HXQMXDEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-FDPAFNIFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): NCCOCCOCCO
InChIKey: ASDQMECUMYIVBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP -1.03, HBA 4, HBD 2, PSA 64.71, QED 0.45
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C3CC3)n(C3CCOCC3)c2n1.Cl
InChIKey: RAQAHHFDIQYSQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 432.57, ALogP 3.78, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C)n(C3CCOCC3)c2n1.Cl
InChIKey: BTSFJHJCROCBRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.53, ALogP 3.21, HBA 7, HBD 0, PSA 59.31, QED 0.67
Compound (SMILES): CCc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIKey: WBFYZMXEXKRUJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.56, ALogP 3.47, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(CCF)CC3)nc(C)nc21.Cl
InChIKey: NYKCRWUWELTRCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 432.93, ALogP 3.19, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C(C)=O)CC3)nc(C)nc21.Cl
InChIKey: FZXBQRPZKNXVPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 428.92, ALogP 2.77, HBA 7, HBD 0, PSA 76.38, QED 0.62
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN4C(=O)CCC4C3)nc(C)nc21.Cl
InChIKey: VFPBKXHEWQRLLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 440.94, ALogP 2.91, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1.Cl
InChIKey: JCQUZKSREGZWPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.98, ALogP 2.83, HBA 7, HBD 0, PSA 70.39, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1.Cl
InChIKey: OXWWPTWKQHSVRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.98, ALogP 2.25, HBA 8, HBD 0, PSA 84.22, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CC3)c2n1.Cl
InChIKey: ZHJDVSWMPWHWLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 382.9, ALogP 3.54, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1.Cl
InChIKey: AKHXNMQKPWCTAS-RSAXXLAASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66