lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)OCC(O)CO)c1
InChIKey: WLFGLGDDDYUWMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.61, ALogP 4.91, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)OCC(O)CO)cc1O
InChIKey: HXDMVEMVRVEPRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OCC(O)CO
InChIKey: VMXBSNRRWMNLOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OCC(O)CO)c1
InChIKey: AMBJYHYRCYLOQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.71, ALogP 6.43, HBA 6, HBD 3, PSA 96.22, QED 0.13
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([19F])cc1)NO
InChIKey: LVPDNYLMHLHWBD-SOBICPSLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full-length HDAC2 using fluorophore conjugated substrate by fluorescence assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 282.31, ALogP 2.61, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
InChIKey: WHHMECUDUQRPJT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 408.45, ALogP 5.19, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1
InChIKey: WHHMECUDUQRPJT-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.45, ALogP 5.19, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccc(F)c3)cc2)c(F)c1
InChIKey: WHHMECUDUQRPJT-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.45, ALogP 5.19, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human cloned MOR in presence of Na+/GDP
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): Cc1cc(C)cc([C@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-XMMPIXPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)C1c1ccccc1
InChIKey: SANDEZFLUQQASO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.48, ALogP 4.56, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@@H]1c1ccccc1
InChIKey: SANDEZFLUQQASO-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.48, ALogP 4.56, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@H]1c1ccccc1
InChIKey: SANDEZFLUQQASO-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.48, ALogP 4.56, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1
InChIKey: KFNXSASJRFOSHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using acetaminophen as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.45, ALogP 2.23, HBA 6, HBD 1, PSA 113.51, QED 0.7
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UYDYJFWSPRQEAX-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.46, ALogP 3.03, HBA 7, HBD 2, PSA 104.61, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@H]3O2)c(Cl)c1)c1ccccn1
InChIKey: KOEUPOPGGUYZAB-ZYGGUILKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1435.72 nM (pChEMBL 5.8429999351501465)
Descriptors: MW 397.82, ALogP 2.65, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FRVJLOGJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using acetaminophen as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1
InChIKey: OEBCNNQIIONBQQ-FUOYASODSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.86, ALogP 3.69, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3(O)c4cncn4CC3(C)C)ccc2c1
InChIKey: VFQVXPOUVYTBQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.41, ALogP 2.67, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3CCn4cncc43)ccc2c1
InChIKey: KVDGTWKQXMEUBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.93, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CNC(=O)c1ccc2cc(C(C)(O)c3cncn3C)ccc2c1
InChIKey: CWOCSWWXAHRGJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 309.37, ALogP 2.19, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): NC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: XPDAYTAXTQFSDQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.77, HBA 4, HBD 2, PSA 81.14, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: NVALCPKQWJAPMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.43, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: HAYOATKZZXIZAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 2.57, HBA 4, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: CEJQKSWZQAQWOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.81, HBA 4, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CNC(=O)c1ccc2cc([C@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: FPWBFZKWSHLBDN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: LCFXRSKBJWQHON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 using 4-nitrobenzaldehyde as substrate preincubated with enzyme for 15 mins followed by substrate addition in presence of NAD+ and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 98280 nM (pChEMBL 4.010000228881836)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)CN)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: ULKIEJUPHQMXQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.6, ALogP 0.48, HBA 11, HBD 2, PSA 139.62, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: NOXQEXHGLFKCLC-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 497.63, ALogP 0.87, HBA 11, HBD 2, PSA 139.62, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: IRYPRNBFNRSBFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.66, ALogP 1.26, HBA 11, HBD 2, PSA 139.62, QED 0.51
Compound (SMILES): Cc1c(CN2CCN(C(=O)CO)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: QAXRQZQJYVJBCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 484.59, ALogP 0.51, HBA 11, HBD 2, PSA 133.83, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PIK3 gamma-mediated Akt phosphorylation at Ser473 in human PC3 cells by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LKRMPKDNVLEEJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512.64, ALogP 1.29, HBA 11, HBD 2, PSA 133.83, QED 0.51
Compound (SMILES): CCC(O)[C@@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-AAFJCEBUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-PYUWXLGESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-PYUWXLGESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CCC(O)[C@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-VYRBHSGPSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: SCACHXWSWJBIHG-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: SCACHXWSWJBIHG-HIFRSBDPSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: ZXFBTQCKAZQQFA-CNIJLMKKSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.63, ALogP 6.68, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C
InChIKey: HEUHMWCGNUTYFR-SOVKOMHZSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.64, ALogP 7.27, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IJNIQYINMSGIPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by dixon plot analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.56, ALogP 4.05, HBA 6, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3CCOCC3)C[C@@H]21
InChIKey: VGWOOKCYUNUQRH-HGHGUNKESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells by aequorin bioluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.55, ALogP 5.99, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IOUMBCGOXOKZAE-CLIYFGAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic substrate S2238 by dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 650.69, ALogP 1.61, HBA 11, HBD 6, PSA 190.36, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
InChIKey: IINJMWYMLCBENL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 1.96, HBA 7, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
InChIKey: UKMNXWVOVNJJBT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 3.22, HBA 5, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCCCCCCCN1SCCC1=O
InChIKey: AVGVFDSUDIUXEU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat recombinant N-terminal his-tagged MAGL expressed in Escherichia coli DH5alpha assessed as 2-oleoylglycerol hydrolysis after 10 mins by LC/MS analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 215.36, ALogP 3.23, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CCCCCCCCn1sc2ccccc2c1=O
InChIKey: WVGPLHUTLSZSGX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as inhibition of 2-oleoylglycerol hydrolysis preincubated for 10 mins by LC/MS analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 263.41, ALogP 4.42, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cn1
InChIKey: CFYSRLSRJHAWDX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 659.85, ALogP 9.43, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cnc6ccccc6n5)ccc43)cc2)cn1
InChIKey: VILIXWVCAGLOCT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 660.84, ALogP 8.83, HBA 8, HBD 1, PSA 99.36, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(F)ccc6n5)ccc43)cc2)cn1
InChIKey: ZCLRNMGXXISXBG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 677.84, ALogP 9.57, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccc(F)cc6n5)ccc43)cc2)cn1
InChIKey: NYMDWHNSBRZCCH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 677.84, ALogP 9.57, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(C)ccc6n5)ccc43)cc2)cn1
InChIKey: JIIIXMIQTKYOKR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 673.88, ALogP 9.74, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cn6ccccc6n5)ccc43)cc2)cn1
InChIKey: HLYCGSYGOOHELT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 648.83, ALogP 8.53, HBA 8, HBD 1, PSA 90.88, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc6ccccc6[nH]5)ccc43)cc2)cn1
InChIKey: RNNNYOOHLXYBRY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 647.84, ALogP 9.36, HBA 6, HBD 2, PSA 89.37, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncccc5C)ccc43)cc2)cn1
InChIKey: COAQRGYDJFLOJB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)ccn5)ccc43)cc2)cn1
InChIKey: LRSJXPMSXKGEGX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: WMWGEXYVYKDABP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): C#CCOP(C)(=O)OC(C(=O)OC)C(F)(F)F
InChIKey: OEFVRNNHTUIANX-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using p-nitrophenyl acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 274.13, ALogP 1.58, HBA 5, HBD 0, PSA 61.83, QED 0.43
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: MPYFYLDLOZTRGL-SJFOYXCYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase by spectrometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UPZUHYMBTUUPML-QPSCCSFWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Competitive inhibition of human fibroblast lysosomal beta-galactosidase using 4-methylumbelliferyl-beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition and measured after 30 mins
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CNc1nn2c(N)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: UKQMQTGGUNTZKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 317.37, ALogP 1.49, HBA 7, HBD 2, PSA 102.38, QED 0.76
Compound (SMILES): CNc1nn2c(NCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: FHAIKHWOGVRZCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.5, ALogP 1.89, HBA 8, HBD 2, PSA 91.63, QED 0.64
Compound (SMILES): CNc1nn2c(N(C)CCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: REDBHGYNLKZFKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 1858 nM (pChEMBL 5.730000019073486)
Descriptors: MW 402.52, ALogP 1.91, HBA 8, HBD 1, PSA 82.84, QED 0.65
Compound (SMILES): CNc1nn2c(N3CCOCC3)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: PBXZKJKNPFFCCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 31.04 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.47, ALogP 1.75, HBA 8, HBD 1, PSA 88.83, QED 0.73
Compound (SMILES): CNc1nn2c(N3CCN(C)CC3)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: JOLFFOZBRXYKJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 400.51, ALogP 1.66, HBA 8, HBD 1, PSA 82.84, QED 0.71
Compound (SMILES): CNc1nn2c(C)c(N)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YHKIJBNGHXIOTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 11.33 nM (pChEMBL 7.949999809265137)
Descriptors: MW 331.4, ALogP 1.8, HBA 7, HBD 2, PSA 102.38, QED 0.76
Compound (SMILES): CNc1nn2c(C)c(CN)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: MDPSXQAHCIOACT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 345.43, ALogP 1.68, HBA 7, HBD 2, PSA 102.38, QED 0.75
Compound (SMILES): CNc1nn2c(C)c(CN)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: HHMKBNDQXHAUMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.227 nM (pChEMBL 9.640000343322754)
Descriptors: MW 379.87, ALogP 2.33, HBA 7, HBD 2, PSA 102.38, QED 0.72