lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccccc3)c[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QJGQTBOHSOZKLJ-RKQHYHRCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of His6-tagged human liver glycogen phosphorylase-a expressed in Escherichia coli BL21 Gold (DE3) assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen measured after 1 min by Dixon plot method
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 306.32, ALogP -0.41, HBA 6, HBD 5, PSA 118.83, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)c[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AXGMUNPLTDCCLX-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of His6-tagged human liver glycogen phosphorylase-a expressed in Escherichia coli BL21 Gold (DE3) assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen measured after 1 min by Dixon plot method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.38, ALogP 0.74, HBA 6, HBD 5, PSA 118.83, QED 0.47
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) 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 = 23 nM (pChEMBL 7.639999866485596)
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 SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of GST-tagged human SIK2 autophosphorylation measured after 30 mins in presence of [gamma33P]ATP by Western blot analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) after 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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(+)/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 > 100000 nM (pChEMBL 4)
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: Solute carrier family 13 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13183
Assay: Inhibition of NaDC1 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
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 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp test
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 4.9, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)nc3=O)cn12
InChIKey: AYMBXRGUDOEASY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH (4 to 19 residues)-stimulated intracellular calcium mobilization after 24 hrs by fluorometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C1=O
InChIKey: KABDUBCLDIGZHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.49, ALogP 1.78, HBA 5, HBD 2, PSA 76.12, QED 0.69
Compound (SMILES): COc1cccc(N2CCN(CC(O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)CC2)c1
InChIKey: MOEWVEFEDPVMRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 5187 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3F)CC2)C1=O
InChIKey: CPTUHCVCDVDCJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.48, ALogP 1.91, HBA 5, HBD 2, PSA 76.12, QED 0.67
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3Cl)CC2)C1=O
InChIKey: SPPVESMPRIELSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.94, ALogP 2.43, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
InChIKey: BHTLDHJPBYJAPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1814 nM (pChEMBL 5.739999771118164)
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(F)cc3)CC2)C1=O
InChIKey: SHGFDVMIHXXUBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 5641 nM (pChEMBL 5.25)
Descriptors: MW 444.48, ALogP 1.91, HBA 5, HBD 2, PSA 76.12, QED 0.67
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccc(Cl)cc3)CC2)C1=O
InChIKey: VNBNTYXBGMTGOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 460.94, ALogP 2.43, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3ccc(F)cc3F)CC2)C1=O
InChIKey: MNHDFUXFTNHWBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.47, ALogP 2.05, HBA 5, HBD 2, PSA 76.12, QED 0.64
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.38, ALogP 3.08, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(CC(O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)CC2)cc1C
InChIKey: GHTVGKYMFLKBOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2261 nM (pChEMBL 5.650000095367432)
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(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: NPUZJIOVBIDKGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.62, ALogP 3.36, HBA 5, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): CNC[C@]1(c2ccc3ccccc3c2)CC[C@@](C)(O)CC1
InChIKey: VIIGZGNGELGDCF-KDURUIRLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of recombinant human DA transporter assessed as reduction in [3H]-DA reuptake
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.42, ALogP 3.62, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC(O)C1
InChIKey: OFNUZQBEAGZOPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of recombinant human DA transporter assessed as reduction in [3H]-DA reuptake
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 302.25, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)C(C)[C@]1(c2ccc3ccccc3c2)CC[C@](C)(O)CC1
InChIKey: ACDPLKGNXLRNDC-HHXQIICLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of recombinant human DA transporter assessed as reduction in [3H]-DA reuptake
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.48, ALogP 5.69, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): CCNC(=O)c1sc2nc(OC)c(Cl)c(C)c2c1N
InChIKey: KTWKMFAYMHUAEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.78, ALogP 2.6, HBA 5, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 25.32 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: UQTBIVLRMFWATO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 92.41 nM (pChEMBL 7.03000020980835)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta 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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta 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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta 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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta 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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 530.35, ALogP 3.6, HBA 6, HBD 2, PSA 103.08, QED 0.53
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc4oc(-c5ccc(Cl)cc5)cc4c3=O)cn12
InChIKey: FBRSISPMXWGFQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH (4 to 19 residues)-stimulated intracellular calcium mobilization after 24 hrs by fluorometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.88, ALogP 5.74, HBA 5, HBD 0, PSA 52.44, QED 0.38
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(Cl)c4)cc3=O)cn12
InChIKey: QNVFWMGJWHJVJJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH (4 to 19 residues)-stimulated intracellular calcium mobilization after 24 hrs by fluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.91, ALogP 4.96, HBA 6, HBD 0, PSA 48.53, QED 0.47
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
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 = 0.35 nM (pChEMBL 9.460000038146973)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 407.48, ALogP 2.24, HBA 8, HBD 1, PSA 104.09, QED 0.71
Compound (SMILES): Cc1nn(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c(C)c1CC(=O)O
InChIKey: AJIKYUOKNHOLKA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.9, ALogP 4.08, HBA 7, HBD 1, PSA 90.13, QED 0.66
Compound (SMILES): Cc1nn(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c(C)c1CCC(=O)O
InChIKey: OSCLLKDDRXLBOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.92, ALogP 4.47, HBA 7, HBD 1, PSA 90.13, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1Cl
InChIKey: JLPBKBDBHSMNLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.89, ALogP 3.48, HBA 7, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CCNC4)s2)cc1Cl
InChIKey: QDNXARUVGCWLCG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.89, ALogP 3.48, HBA 7, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCNC2
InChIKey: VWLYWFNKLLXWMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.91, ALogP 3.79, HBA 7, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1C#N
InChIKey: UURDHKTUSWWFEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.45, ALogP 2.7, HBA 8, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCNC2
InChIKey: OBSKVOBXRPKVLG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.48, ALogP 3, HBA 8, HBD 1, PSA 88.65, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1Cl
InChIKey: JQULLGPZODCAFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.95, ALogP 3.66, HBA 8, HBD 1, PSA 93.37, QED 0.59
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in Saccharomyces cerevisiae after 24 hrs by reporter gene assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1C#N
InChIKey: GKOPCFAZHXBTKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.51, ALogP 2.88, HBA 9, HBD 1, PSA 117.16, QED 0.6
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CCC(=O)O)C2
InChIKey: RTYLWBBVJYIXHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 452.54, ALogP 3.19, HBA 9, HBD 1, PSA 117.16, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CCN(CCC(=O)O)C4)s2)cc1Cl
InChIKey: CZXYOOLBXQXLHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.95, ALogP 3.66, HBA 8, HBD 1, PSA 93.37, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)O)C4)s2)cc1Cl
InChIKey: MBVCAMOXZVFSHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.98, ALogP 4.05, HBA 8, HBD 1, PSA 93.37, QED 0.54
Compound (SMILES): O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2s1
InChIKey: YRUMBRXBURXLBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competition inhibition of recombinant human MAO-B pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Lineweaver-Burk plot method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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 IFN gamma induced human IDO1 in HeLa 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 = 82 nM (pChEMBL 7.090000152587891)
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 IFN gamma induced human IDO1 in HeLa 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 = 114 nM (pChEMBL 6.940000057220459)
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), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from recombinant human mGluR5a expressed in human A18 cell membrane homogenate after 60 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 3a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
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 3a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 843.02
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Cl)cccc3c2=O)cc1
InChIKey: SSKYDZFFVVWHKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: DWEFAHAEADDLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: SODLEAQKNKUJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Br)cccc3c2=O)cc1
InChIKey: JRTQRCLIQIVFHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Br)ccc3c2=O)cc1
InChIKey: SPHGSSZXWVOCPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Br)cc3c2=O)cc1
InChIKey: UHTUNNFNQFDVPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(I)cccc3c2=O)cc1
InChIKey: HRPSKYKWKISKFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 459.29, ALogP 1.93, HBA 6, HBD 2, PSA 95.05, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(F)cccc3c2=O)cc1
InChIKey: JHVZOVZWIJWSKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(F)ccc3c2=O)cc1
InChIKey: BLCZLXARXRTELN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVFCCRJSBNUDDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 233.29, ALogP 2, HBA 2, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YPAQIAZVIPIPPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 247.32, ALogP 2.31, HBA 2, HBD 1, PSA 60.16, QED 0.88
Compound (SMILES): CC(C)c1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IRABTZHXKCTBRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 275.37, ALogP 3.12, HBA 2, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: KOIRVGHETLIDBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 3.15, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1
InChIKey: JBAOMUKVIWMCLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 261.3, ALogP 1.81, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): COC(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: TUJHMQXKPBPYKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 291.33, ALogP 1.79, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BJLAHYUZLVYPAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LPESBVCEXRGQGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 258.3, ALogP 1.87, HBA 3, HBD 1, PSA 83.95, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cn3cccn3)cc2)cc1
InChIKey: ISHVKZQPCLEIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 313.38, ALogP 2.25, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): COc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: GUHMJKPMFNHUCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 323.37, ALogP 2.03, HBA 5, HBD 1, PSA 87.85, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)cc2)cc1
InChIKey: WFCHDBICEJFHQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 388.29, ALogP 4.43, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: BBRAYSOSKRWLLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: BZWJFXUXQSIAML-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccnc2)cc1
InChIKey: FGJNMMSBSNRDFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 234.28, ALogP 1.4, HBA 3, HBD 1, PSA 73.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1
InChIKey: HGZKFXIUXSUJHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 284.34, ALogP 2.55, HBA 3, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: NPDJZKBPXMHAGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: LXRKXXNMJMUGLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 277.3, ALogP 1.73, HBA 4, HBD 1, PSA 78.62, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: CDICELDQWHDLPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIKey: DJUZPQGODHKWNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: FQMXYEJYLSYDSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc2c1
InChIKey: NFQHLBXPDUBZHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.36, ALogP 2.49, HBA 3, HBD 2, PSA 85.18, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: WFRSMRFJLFEYKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.31, ALogP 2.75, HBA 3, HBD 1, PSA 73.3, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3s2)cc1
InChIKey: DJCAHYJNGAOVQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 3.22, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C1Cc2cc(O)c(=O)oc2-c2c1cc(O)c(O)c2O
InChIKey: XDPPFYIKPNDQEA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 meaured for 3 mins in presence of pyruvate by fluorescence analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.2, ALogP 0.87, HBA 7, HBD 4, PSA 128.2, QED 0.53
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
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 L495M 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 = 36.3 nM (pChEMBL 7.440000057220459)
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 deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using tubulin-K40 peptide in presence of NAD+
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR127543 from 5-HT1D receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 8590 nM (pChEMBL 5.070000171661377)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR127543 from 5-HT1D receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR127543 from 5-HT1D receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 2904 nM (pChEMBL 5.539999961853027)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR127543 from 5-HT1D 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 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 = 2332 nM (pChEMBL 5.630000114440918)
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 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 = 3339 nM (pChEMBL 5.480000019073486)
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 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 = 25 nM (pChEMBL 7.599999904632568)
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 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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83