lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NCC1CC1c1cc(F)c(F)cc1OCCF
InChIKey: LLJLIQBITIQSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: BFKVRYNWYCDLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1F
InChIKey: NDWMDZOQKUQYON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: KWYHQYUBTBWOBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(Cl)cc1OCCF
InChIKey: FHUVRIIXWWBNQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: PPGSSOHTEFDPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1Cl
InChIKey: LIBWZJAHCGOLDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: BTLXESDKVLUUTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1Cl
InChIKey: CQZYWGQCJACRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: LRBSQHMAQKLHOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: FKUJYVRFABPJCM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 625.17, ALogP 7.29, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)n(C)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: ASMOXSKXETVZOR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 602.14, ALogP 6.43, HBA 6, HBD 3, PSA 114.17, QED 0.16
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: YYPNZNHOMXJSFW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 659.61, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)ccn3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: PPKTYCPNQLWJFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 600.12, ALogP 6.49, HBA 6, HBD 3, PSA 122.13, QED 0.16
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: POSRSBGSQMKPAD-UKILVPOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.54, ALogP 3.83, HBA 4, HBD 4, PSA 87.38, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O
InChIKey: AJEOBNISERORCF-UKILVPOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1c(Cl)cc(O)cc1Cl)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WNLHEKJUSTXAKY-LADGPHEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 470.4, ALogP 4.83, HBA 4, HBD 4, PSA 87.38, QED 0.42
Compound (SMILES): c1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIKey: SMEIMTHKRVPONN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.47, ALogP 2.88, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: AMSKTFZUOYSDNP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 4.27, HBA 7, HBD 3, PSA 110, QED 0.34
Compound (SMILES): O=C(NO)NCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: LOFLAOJBVCUQIM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 2.34, HBA 7, HBD 4, PSA 116.24, QED 0.32
Compound (SMILES): O=C(NCCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: UORHYZNTANQQFJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 5.54, HBA 9, HBD 2, PSA 122.9, QED 0.22
Compound (SMILES): O=C(NCCCCC(O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: GBPHFTRLBOABLQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 3.97, HBA 6, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: OHRUWOKDVPCLPC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC6 expressed in High5 insect cells using Boc-Lys (e-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 20.81 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.45, ALogP 4.18, HBA 6, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): O=C(NCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: UVCSQKKFUYQSGT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 3.79, HBA 6, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: WCRZTBRZXCWGKV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 132.88 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.48, ALogP 4.57, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIKey: AZLBBFOVLFWKTC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 120.03 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.49, ALogP 4.5, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1
InChIKey: ZUPRHDPCDWVJDA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 23.42 nM (pChEMBL 7.630000114440918)
Descriptors: MW 457.54, ALogP 5.05, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): Cc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIKey: GJSCCYDUKNGSLB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 32.05 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.48, ALogP 4.48, HBA 6, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1
InChIKey: JJZFDILZILDRTQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC4 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 68.15 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.51, ALogP 4.89, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: LNGOACYVBRPKCR-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.51, ALogP 6.41, HBA 6, HBD 2, PSA 99.88, QED 0.19
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WIMIKYREURPSOR-AZGAKELHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.57, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.56
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21
InChIKey: RYCBSFIKWACFBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 518.07, ALogP 5.04, HBA 8, HBD 1, PSA 88.83, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): N#Cc1ncccc1Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1
InChIKey: IOWVRIYKSLICNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) after 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.46, ALogP 2.52, HBA 10, HBD 2, PSA 138.76, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)O)C(=O)O)cc1
InChIKey: QNFWRHKLBLSSPB-MRXNPFEDSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.35, ALogP 2.21, HBA 3, HBD 3, PSA 94.83, QED 0.75
Compound (SMILES): COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FGYMJXFSHBLHLW-CYBMUJFWSA-N
Target: Na(+)/dicarboxylate cotransporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWT9
Assay: Inhibition of NaDC3 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.28, ALogP 0.62, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CCOc1ncccc1CC[C@@](O)(CC(=O)O)C(=O)O
InChIKey: YXPFSQPGKGPKJQ-CYBMUJFWSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 283.28, ALogP 0.7, HBA 5, HBD 3, PSA 116.95, QED 0.64
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cn12
InChIKey: LAMBIBHLZLVLFX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.89, ALogP 4.9, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): COc1cccc(N2CCN(CC(O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)CC2)c1
InChIKey: MOEWVEFEDPVMRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 5943 nM (pChEMBL 5.230000019073486)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
InChIKey: BHTLDHJPBYJAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.55, ALogP 2.17, HBA 6, HBD 2, PSA 85.35, QED 0.58
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O
InChIKey: BZDLIFJGLFMOCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.5, ALogP 1.65, HBA 6, HBD 2, PSA 99.91, QED 0.65
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)C1=O
InChIKey: LIBJRLLLOUMXMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 495.38, ALogP 3.08, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): Cc1ccc(C)c(N2CCN(CC(O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)CC2)c1
InChIKey: HKFCZKONZLVXFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 454.55, ALogP 2.39, HBA 5, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: DGWDNZHZPVHEAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 23996 nM (pChEMBL 4.619999885559082)
Descriptors: MW 495.38, ALogP 3.08, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: NPUZJIOVBIDKGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 516.62, ALogP 3.36, HBA 5, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 311.79, ALogP 2.74, HBA 5, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): O=c1ccoc2cc(OCc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: GXZLXULJRFVORJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.27, ALogP 4.39, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: MQJDMMIBGFVIDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.26, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: ZOVUQNNOBWTRAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 88430 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(Br)cc2)c1
InChIKey: GSPANHMBPVYNMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 53680 nM (pChEMBL 4.269999980926514)
Descriptors: MW 305.17, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(OC)nc4)CC3)cc21
InChIKey: WPKGENDWZBWSCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.46, ALogP 2.22, HBA 7, HBD 1, PSA 104.97, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccnc4Cl)CC3)cc21
InChIKey: YFPGPJWFJFJKRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.88, ALogP 2.87, HBA 6, HBD 1, PSA 95.74, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cn1
InChIKey: ZBTGDQJERMIKST-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.47, ALogP 2.54, HBA 7, HBD 1, PSA 104.97, QED 0.62
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccnc4Cl)CC3)c(F)cc2c1=O
InChIKey: XZRGNFBQKATYLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.89, ALogP 3.18, HBA 6, HBD 1, PSA 95.74, QED 0.59
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)c(F)cc2c1=O
InChIKey: IDUQWBMGIBGNKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.9, ALogP 3.5, HBA 6, HBD 2, PSA 103.08, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(O)c1
InChIKey: MSWTXGMZPIASCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.48, ALogP 2.85, HBA 7, HBD 2, PSA 112.31, QED 0.58
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)CC3)c(F)cc2c1=O
InChIKey: XSDDRFBWIFPBGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.45, ALogP 2.66, HBA 10, HBD 2, PSA 189.36, QED 0.35
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)c(F)cc2c1=O
InChIKey: AMHVDPQRVZLYBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.35, ALogP 3.6, HBA 6, HBD 2, PSA 103.08, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: ILXAWHFQWWTBNG-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 0.417 nM (pChEMBL 9.380000114440918)
Descriptors: MW 407.48, ALogP 2.24, HBA 8, HBD 1, PSA 104.09, QED 0.71
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO-K1 cells by aequorin calcium accumulation assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2s1
InChIKey: YRUMBRXBURXLBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A activity pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Michaelis-Menten method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 292.74, ALogP 4.09, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cl.NOCc1ccc(I)cc1
InChIKey: QKTGWFUBZHRJRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of doxycycline-induced human IDO1 expressed in Trex cells assessed as reduction in kynurenine production treated with 5-fold serial dilution beginning at 400 uM after 24 hrs by microtiter plate reader
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 249.05, ALogP 1.68, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cl.NOCc1cccc(Cl)c1
InChIKey: PZPCEIVCWGWHCC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of doxycycline-induced human IDO1 expressed in Trex cells assessed as reduction in kynurenine production treated with 5-fold serial dilution beginning at 400 uM after 24 hrs by microtiter plate reader
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGluR5 in E17 Sprague-Dawley rat primary neuronal cultures assessed as reduction of DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A in HCV genotype 2b assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A in HCV genotype 2b assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 843.02
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2cc(Cl)ccc2OC2CCNCC2)o1
InChIKey: AYWNZLSZEHOECC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 R295Q/W297F/A452M/L453V/L462V/N473H/L495M/Q496L mutant expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 401.9, ALogP 3.46, HBA 7, HBD 1, PSA 78, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccnc1)C3
InChIKey: UEJBOCXPGHSONP-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT5 (37 to 310 end residues) expressed in Escherichia coli using Ac-K(Succ)-AMC as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]-5-HT from 5-HT1E receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]-5-HT from 5-HT1E receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]-5-HT from 5-HT1E receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]-5-HT from 5-HT1E receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1F
InChIKey: MKDIHNLGIBZCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: YASCELUJQFTHGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NCC1CC1c1cc(F)c(F)cc1OCCF
InChIKey: LLJLIQBITIQSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: BFKVRYNWYCDLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1F
InChIKey: NDWMDZOQKUQYON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88