lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(Nc2ccc(N)cc2)n1
InChIKey: OIVLGMGZZCFPCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 334.43, ALogP 4.08, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OYQORZDLJYKSEI-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 358.46, ALogP 4.21, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): CCCCNc1nccc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: TWOVQCHDPBWOKT-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.37, ALogP 2.4, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): CCCCNc1ncc(-c2ccc(F)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HTOALBYXWRQRAR-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.45, ALogP 3.61, HBA 6, HBD 3, PSA 82.96, QED 0.66
Compound (SMILES): CCCCNc1ncc(-c2ccc(N3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: YVAPXKWBCBCTDS-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.61, ALogP 3.22, HBA 8, HBD 3, PSA 89.44, QED 0.54
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XYSYRHAUHUPOHK-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.64, ALogP 3.21, HBA 8, HBD 3, PSA 89.44, QED 0.5
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HSYSSKFCQHXOBP-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
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 = 34 nM (pChEMBL 7.46999979019165)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)C1=O
InChIKey: WKPUUXOBZGVMCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 392.5, ALogP 3.7, HBA 4, HBD 0, PSA 48.91, QED 0.8
Compound (SMILES): O=C1C[C@@H](O)CN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: VQHKVYFDAVBUHF-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 393.49, ALogP 2.92, HBA 5, HBD 1, PSA 65.9, QED 0.87
Compound (SMILES): CC1CCC(=O)N1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: HBFIZPMIQSYORR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 391.52, ALogP 4.34, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C1CCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: BBYWUDQSMGGJAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 363.46, ALogP 3.56, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C1CCCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: YEIQCMOYDGMRQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 391.52, ALogP 4.34, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCCC2)CC3)nc1
InChIKey: WRENFFHFOGZEJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 391.52, ALogP 4.34, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CCN(C)C(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: QAGCAOBMUHNBAU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 379.5, ALogP 3.92, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC(C)NC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: VZKZGBJWQULREW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 379.5, ALogP 3.97, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: AMMZAZWORXPJTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 351.45, ALogP 3.79, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: WHVIDDBOZMFAKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 336.44, ALogP 4.03, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIKey: VPBNCIYYRAHDEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nn1
InChIKey: VBSPBTHOEWKBCA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 352.44, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: UWGBZSHVFYGVFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: ZKLYQVGQKCJXRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 365.48, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)o1
InChIKey: FAIJKKWPAFUWJG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 376.46, ALogP 4.19, HBA 6, HBD 0, PSA 64.28, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: LMPFZGCXCSCBKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.5, ALogP 5.1, HBA 5, HBD 0, PSA 51.39, QED 0.62
Compound (SMILES): O=C(N1CCOCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIKey: OUOODRHJKJOHAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 413.56, ALogP 2.94, HBA 4, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)ccc1C#N
InChIKey: OKLSHSUVFJAFAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 333.44, ALogP 4.01, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: GGCWRDSZXATELN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 337.42, ALogP 2.93, HBA 4, HBD 1, PSA 68.45, QED 0.93
Compound (SMILES): O=C(c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1)N1CCCC1
InChIKey: VYCUEPAPTLTQNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 391.52, ALogP 4.06, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C
InChIKey: KYLWZCUDPFOGBG-PWBNMAIFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 658.79, ALogP 3.02, HBA 9, HBD 3, PSA 169.44, QED 0.13
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC/C=C/S(C)(=O)=O)NC(=O)OCc1ccccc1
InChIKey: IJUIDQWNEGTWHT-IIPRVFRDSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of factor13a (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 693.82, ALogP 1.07, HBA 10, HBD 4, PSA 220.37, QED 0.16
Compound (SMILES): CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: NMBWGLSRJFOPPP-UJFCFYEWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 687.79, ALogP 1.63, HBA 10, HBD 4, PSA 212.53, QED 0.09
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): COc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIKey: DAVYHKLARDYXER-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 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.53, ALogP 2.91, HBA 8, HBD 0, PSA 68.54, QED 0.64
Compound (SMILES): COc1cccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c1.Cl
InChIKey: MUCLAFMRBLXCTJ-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 422.53, ALogP 2.91, HBA 8, HBD 0, PSA 68.54, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3F)n(C3CCOCC3)c2n1.Cl
InChIKey: OITKIKUZGKXKPC-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 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.5, ALogP 3.04, HBA 7, HBD 0, PSA 59.31, QED 0.66
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 420.56, ALogP 3.47, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c(C)c1.Cl
InChIKey: LYQAMNVBFGVZHY-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 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.56, ALogP 3.22, HBA 8, HBD 0, PSA 68.54, QED 0.62
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.94, ALogP 2.91, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21.Cl
InChIKey: KXJQYOSPCQSRHF-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 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.94, ALogP 2.34, HBA 7, HBD 1, PSA 79.18, QED 0.67
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat cerebellar homogenates assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
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: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1.Cl
InChIKey: AKHXNMQKPWCTAS-XFULWGLBSA-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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC2CCOCC2)CC1.Cl
InChIKey: AGOHXRYBJHVPSH-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 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.01, ALogP 4.02, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1.Cl
InChIKey: UBHKKVDJYFNWRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat cerebellar homogenates assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(Cl)c3)n(C3CCOCC3)c2n1.Cl
InChIKey: PWZQLOWRZBRISH-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 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C(F)(F)F)n(C3CCOCC3)c2n1.Cl
InChIKey: RKBMMCQSHOXMNV-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 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.5, ALogP 3.92, HBA 7, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(C(F)(F)F)c3)n(C3CCOCC3)c2n1.Cl
InChIKey: KZFFLBJACHMOJG-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 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.5, ALogP 3.92, HBA 7, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1.Cl
InChIKey: VIOVMOGXVLOXHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 370.89, ALogP 3.13, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1.Cl
InChIKey: ZLYKETWUOTZDCZ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCO)c2n1.Cl
InChIKey: UZNXMVQPAPAVBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.89, ALogP 2.2, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1.Cl
InChIKey: XWYYGTIRKGCPQP-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.94, ALogP 3.24, HBA 7, HBD 0, PSA 59.31, QED 0.62
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-VQHOHFBQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
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-VQHOHFBQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
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-NRCRZUOTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
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-QMCAAQAGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
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-ABNLYDASSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
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-RKQHYHRCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
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-VQHOHFBQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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-VQHOHFBQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
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-NRCRZUOTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
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-ABNLYDASSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1
InChIKey: FRSWCCBXIHFKKY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of the Glucose Transporter (GLUT2, SLC2A2) as assessed by a FRET based flow cytometry assay using a genetically-encoded biosensor for measuring free glucose (FLII12Pglu-700uDelta6) in HEK293 JumpIN TRex SLC2A2 WT-OE cells (PubChem AID: 1794829)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.32, ALogP 3.68, HBA 6, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): CCCCc1nn(C)c(=O)n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: GCUZGBPAUBUGNP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to AT1 receptor (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 378.44, ALogP 1.94, HBA 8, HBD 1, PSA 99.21, QED 0.53
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1
InChIKey: KXSAIQPPGSSNKX-ZETCQYMHSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.2 expressed in CHL1610 cells at -67 mV after 2 to 3 mins by whole-cell patch-clamp assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 278.72, ALogP 0.27, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: XJJODUOWCSIELD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition Assay: A mixture containing 100 mM MES-sodium hydroxide (pH 6.5), 1 mM magnesium acetate, 0.5 mM EGTA, 5 mM, .beta.-mercaptoethanol, 0.02% Tween 20, 10% glycerol, 12 .mu.g/ml P-GS1, 41.7 .mu.M [.gamma.-.sup.32P] ATP (68 kBq/ml), bovine cerebral TPK1 and a compound shown in Table (a final mixture contained 1.7% DMSO deriving from a solution of a test compound prepared in the presence of 10% DMSO) was used as a reaction system. The phosphorylation was started by adding ATP, and the reaction was conducted at 25.degree. C. for 2 hours, and then stopped by adding 21% perchloric acid on ice cooling. The reaction mixture was centrifuged at 12,000 rpm for 5 minutes and adsorbed on P81 paper (Whatmann), and then the paper was washed four times with 75 mM phosphoric acid, three times with water and once with acetone. The paper was dried, and the residual radioactivity was measured using a liquid scintillation counter. The results are shown in the table below.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.35, ALogP 2.46, HBA 5, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4cnccc4c3)o2)cc1
InChIKey: LKQNORXYBMFYCG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Fc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1
InChIKey: CXNLSCPNUHGFQJ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 320.33, ALogP 4.04, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): c1ccc(CNc2nnc(-c3nc4ccncc4s3)o2)cc1
InChIKey: BLHNQCLMCDSHRK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.35, ALogP 3.35, HBA 7, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1
InChIKey: ALCAFIIEVJETRN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc12
InChIKey: AUIUHHYHJAGFBH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.33, ALogP 2.81, HBA 6, HBD 3, PSA 105.65, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc2o1
InChIKey: QQFXWVSCJWDJQH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.3, ALogP 2.78, HBA 6, HBD 2, PSA 96.95, QED 0.6
Compound (SMILES): O=C1Cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2N1
InChIKey: WOYFMTIGVCKOTG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.33, ALogP 2.84, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: YXGFHFBKXWLFAZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccccc1CNc1nnc(-c2c[nH]c3ncccc23)o1
InChIKey: XSETWWGSORWVMB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1cccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: ZLKAWLARCAFHIB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: ANMBSHUMLDUSAX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)nc1
InChIKey: UGLRFPBHGYUHLU-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cncc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: HKISDSMKRWOKGX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cnc2[nH]cc(-c3nnc(NCc4ccncc4)o3)c2c1
InChIKey: NSPMTFIFPJRJDT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): C[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-NSHDSACASA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): C[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-LLVKDONJSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC(C)(Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: ANOCEVYFVXWTSW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.37, ALogP 3.96, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): CC[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: BXCDGEUTPTURND-OAHLLOKOSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.37, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: IDWMTFSSSIBSAB-MRXNPFEDSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.4, ALogP 4.42, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): c1ccc([C@H](Nc2nnc(-c3c[nH]c4ncccc34)o2)C2CC2)cc1
InChIKey: MCABGFYHYDPLAC-INIZCTEOSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 331.38, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56