lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2cc3ccccc3o2)c1
InChIKey: HUUGVAOMPGUWBV-BVTGIUCLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 5.15, HBA 5, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2cccnc2)c1
InChIKey: JSGJBDBGONKGOZ-UCQVOXAISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 3.71, HBA 6, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccccn2)c1
InChIKey: YVLSZAQQNSHRAV-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 3.71, HBA 6, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccncc2)c1
InChIKey: RUIWHFGZUWJVMV-JVRPOKLMSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 3.71, HBA 6, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)cc1
InChIKey: PJFILWNETZMJRD-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 508.67, ALogP 5.06, HBA 6, HBD 2, PSA 90.73, QED 0.29
Compound (SMILES): COc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)cc1
InChIKey: DWLBFFMLIQEQIV-ORMBLBCUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 524.66, ALogP 4.76, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)c(C)c1
InChIKey: OAAKRDFPYNRCLP-DKARNCPTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 522.69, ALogP 5.37, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)cc1C
InChIKey: QBUJKNBDVBZVJH-IEZNSWIASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.69, ALogP 5.37, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3cc4ccccc4o3)c2)n1
InChIKey: PWCLBJYOGZNYIQ-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.66, ALogP 5.5, HBA 7, HBD 2, PSA 103.87, QED 0.2
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4ccccc4o3)c2)n1
InChIKey: PNAPUQSCDLKDBJ-BJIJGURPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.65, ALogP 4.89, HBA 8, HBD 2, PSA 116.76, QED 0.22
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4ccccc4s3)c2)n1
InChIKey: LHSFFQORRGHKSR-BJIJGURPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 551.72, ALogP 5.36, HBA 8, HBD 2, PSA 103.62, QED 0.2
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4cc(Cl)ccc4s3)c2)n1
InChIKey: COBKGDMIGLRUQR-CNIPWFDFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 586.16, ALogP 6.01, HBA 8, HBD 2, PSA 103.62, QED 0.17
Compound (SMILES): Cc1ccc2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc2c1
InChIKey: JCIWYGNAXZWKCG-KSFASEQNSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccncc2)CC/C1=C\c1ccncc1
InChIKey: VJTIKIQJUZWNSW-JOBJLJCHSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.31, ALogP 3.31, HBA 3, HBD 0, PSA 42.85, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant MAPKAPK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2CC(=O)O)cc1
InChIKey: TZMZAUXZZJBELT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.47, HBA 3, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(Cc2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: KIOGDRBSWIJQHT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.94, ALogP 6.53, HBA 2, HBD 0, PSA 17.82, QED 0.37
Compound (SMILES): COC(=O)Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21
InChIKey: NUYRXBHXQACLGO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.56, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CC(C)Cc1ccc(C(C)(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: UNLHPUFPPFAPRJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417, ALogP 7.26, HBA 2, HBD 0, PSA 17.82, QED 0.32
Compound (SMILES): Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: SHRYQWWHWSNNCG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.89, ALogP 6.2, HBA 2, HBD 0, PSA 17.82, QED 0.42
Compound (SMILES): CC(c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: HYMCZYUNESVLOB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.97, ALogP 7.12, HBA 3, HBD 0, PSA 34.89, QED 0.26
Compound (SMILES): COc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1Cl
InChIKey: JPEJCNWUFQHFCB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433, ALogP 7.1, HBA 3, HBD 0, PSA 27.05, QED 0.31
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: TZVVOZFYRZMHAC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.97, ALogP 6.79, HBA 3, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(OCc4ccccn4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: VTROTSTZAVOQTL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.08, ALogP 8.06, HBA 4, HBD 0, PSA 39.94, QED 0.2
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: UGASTDYELDRSCE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.14, ALogP 9.22, HBA 4, HBD 0, PSA 39.94, QED 0.18
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1
InChIKey: FLWKEBNPNOJZFO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.97, ALogP 7.09, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(Cl)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: BHWXTGUSZFCXBQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.41, ALogP 7.74, HBA 2, HBD 0, PSA 17.82, QED 0.3
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)C[C@@H]21
InChIKey: SWNSJLBQDHUEJV-BEFAXECRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nAChR from rat brain membrane with no cerebellum/cortex
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 304.4, ALogP 2.98, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CN1C[C@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)C[C@H]21
InChIKey: SWNSJLBQDHUEJV-HNAYVOBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nAChR from rat brain membrane with no cerebellum/cortex
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 304.4, ALogP 2.98, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): C[C@]12C[C@H](c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ICVHEECLPTYPFZ-GDHIHDRFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Estrogen receptor expressed in human Ishikawa cells assessed as inhibition of estradiol-induced increase in alkaline phosphatase after 3 days by spectrophotometry
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 521.66, ALogP 5.73, HBA 6, HBD 2, PSA 116.91, QED 0.17
Compound (SMILES): CN(C)c1ccc(/N=N/c2nc3ccc(OCCOCCOCCF)cc3s2)cc1
InChIKey: BYFWYPGZHMAEOF-OCOZRVBESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thioflavin S from recombinant human tau expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 432.52, ALogP 5.16, HBA 8, HBD 0, PSA 68.54, QED 0.29
Compound (SMILES): CN(C)c1ccc(/N=N/c2nc3ccc(OCCOCCOCC[18F])cc3s2)cc1
InChIKey: BYFWYPGZHMAEOF-SUSWHKJKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to recombinant human tau expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: Kd = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.52, ALogP 5.16, HBA 8, HBD 0, PSA 68.54, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN(CC(=O)NC2C3CC4CC(C3)CC2C4)S1(=O)=O
InChIKey: ZNXQLJCFXDOQIJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 2.11, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): O=C(CN1CCCN(Cc2ccccc2)S1(=O)=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BGJHQUREHGHRIG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 417.58, ALogP 2.38, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(CN1CCCN(CCc2ccccc2)S1(=O)=O)NC1C2CC3CC(C2)CC1C3
InChIKey: ZUZBXYZXCMOJPS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 431.6, ALogP 2.42, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): O=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC1C2CC3CC(C2)CC1C3
InChIKey: ZAUYHZNEANFCTP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.55, ALogP 2.38, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FDSDATSEVBMJRM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.55, ALogP 2.53, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)C(C3)C2
InChIKey: NSYFXAYYJBCHBD-ZZHKZCCTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.57, ALogP 1.24, HBA 4, HBD 2, PSA 112.81, QED 0.71
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4ccccc4F)S1(=O)=O)C(C3)C2
InChIKey: BYJASLAKCTVSFW-DGGGUHOJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2
InChIKey: PMVWZRYZHFOQRV-DGGGUHOJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): CN(C)c1ccc(/N=N/c2nc3ccc(I)cc3s2)cc1
InChIKey: DDEDTRQKFDAWHH-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thioflavin S from recombinant human tau expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 408.27, ALogP 5.38, HBA 5, HBD 0, PSA 40.85, QED 0.43
Compound (SMILES): Clc1ccc(-c2ccc(-c3nocc3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: JARONAMHZKWSCA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 405.89, ALogP 5.33, HBA 5, HBD 1, PSA 54.44, QED 0.5
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc(-c4ccc(N5CCNCC5)cc4)on3)o2)cc1
InChIKey: OXVOXRAOISGECP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 5.33, HBA 5, HBD 1, PSA 54.44, QED 0.5
Compound (SMILES): O=c1onc(-c2ccc(-c3ccc(Cl)cc3)o2)n1-c1ccc(N2CCNCC2)cc1
InChIKey: NWWGWXIYJUQJCJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.87, ALogP 3.82, HBA 7, HBD 1, PSA 76.44, QED 0.54
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccccc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: ZWUWARMSLKVJAD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.99, ALogP 5.91, HBA 6, HBD 1, PSA 53.24, QED 0.38
Compound (SMILES): Clc1ccc(-c2ccc(C3ON=C(c4ccccc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: LXLBBFUECISSIM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 484.99, ALogP 5.91, HBA 6, HBD 1, PSA 53.24, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2ccc(C3=NOCCN3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: UENAKVJEFCQJHB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.48, ALogP 3.43, HBA 7, HBD 1, PSA 77.03, QED 0.71
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOCCCN3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: WRMUTPNZHUXZIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.94, ALogP 4.6, HBA 6, HBD 1, PSA 53.24, QED 0.65
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccccn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: CFHJAKKKDPAQLU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.98, ALogP 5.3, HBA 7, HBD 1, PSA 66.13, QED 0.41
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4cccnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: DNAJONSLKKYISL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.98, ALogP 5.3, HBA 7, HBD 1, PSA 66.13, QED 0.41
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccncc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: DGKVORSMRTYOSA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.98, ALogP 5.3, HBA 7, HBD 1, PSA 66.13, QED 0.41
Compound (SMILES): Fc1ccc(C2ON=C(c3ccc(-c4ccc(Cl)cc4)o3)N2c2ccc(N3CCNCC3)cc2)nc1
InChIKey: WGJIAMSLBTZDEA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.97, ALogP 5.44, HBA 7, HBD 1, PSA 66.13, QED 0.39
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccncn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: DZJUCPPEXXLYJS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 486.96, ALogP 4.7, HBA 8, HBD 1, PSA 79.02, QED 0.44
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: UKHRSMGNALKRNZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.96, ALogP 4.7, HBA 8, HBD 1, PSA 79.02, QED 0.44
Compound (SMILES): CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N.Cl
InChIKey: JTFGWRRQRFWGQX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.45, ALogP 4.9, HBA 4, HBD 0, PSA 45.91, QED 0.54
Compound (SMILES): CCc1c(C)nc2ccc(OC)cc2c1SCCC#N
InChIKey: XWQDUNPYGOGWBB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 286.4, ALogP 4.12, HBA 4, HBD 0, PSA 45.91, QED 0.61
Compound (SMILES): COc1ccc2nc(C)cc(SCCC#N)c2c1
InChIKey: XEMHMGKVTITNOD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.35, ALogP 3.56, HBA 4, HBD 0, PSA 45.91, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
InChIKey: TZDUQSHGGUOAJU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 19430 nM (pChEMBL 4.710000038146973)
Descriptors: MW 316.38, ALogP 3.43, HBA 6, HBD 0, PSA 72.21, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1SCCC#N.Cl
InChIKey: LBYSPRMVFYRBFQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.42, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)nc2ccccc2c1SCCC#N
InChIKey: MISVWQNQFNWNCR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 300.38, ALogP 3.73, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): CCOC(=O)c1c(CC)nc2ccccc2c1SCCC#N.Cl
InChIKey: LETPPDMLRMIYHC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 47920 nM (pChEMBL 4.320000171661377)
Descriptors: MW 314.41, ALogP 3.98, HBA 5, HBD 0, PSA 62.98, QED 0.46
Compound (SMILES): CCCc1nc2ccccc2c(SCCC#N)c1C(=O)OCC.Cl
InChIKey: QNVGEUBCWVRCJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 4.37, HBA 5, HBD 0, PSA 62.98, QED 0.43
Compound (SMILES): C#CCCSc1c(CCCC)c(C)nc2ccc(OC)cc12.Cl
InChIKey: DVHUXEPCSPZGBI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.47, ALogP 5.01, HBA 3, HBD 0, PSA 22.12, QED 0.41
Compound (SMILES): CCCCc1c(C)nc2ccc(OC)cc2c1SCCCC#N.Cl
InChIKey: SRRWETXGRGWLDT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 328.48, ALogP 5.29, HBA 4, HBD 0, PSA 45.91, QED 0.49
Compound (SMILES): CCCCc1c(C)nc2ccc(OC)cc2c1SCCCO.Cl
InChIKey: HBUKASVRPKHPAV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.47, ALogP 4.37, HBA 4, HBD 1, PSA 42.35, QED 0.58
Compound (SMILES): Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H]([18F])C2)cc1
InChIKey: RECBFDWSXWAXHY-CABYTMRRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Binding affinity to NMDAR NR2B in Sprague-Dawley rat brain cortex
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 358.42, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): Cc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)[C@H]([18F])C2)cc1
InChIKey: RECBFDWSXWAXHY-TVEAWZLSSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Binding affinity to NMDAR NR2B in Sprague-Dawley rat brain cortex
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 358.42, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): C[C@]12C[C@H](c3ccc(OCCOCCOCCn4cc(CNC5=CC(=O)c6ccccc6C5=O)nn4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZFZLHYPZAVUPQB-YPAQTTOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Estrogen receptor expressed in human Ishikawa cells assessed as inhibition of estradiol-induced increase in alkaline phosphatase after 3 days by spectrophotometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 732.88, ALogP 5.76, HBA 11, HBD 3, PSA 145.03, QED 0.14
Compound (SMILES): C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)C(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: MAGUIELWXKJUGH-XYDZEHMXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Estrogen receptor expressed in human Ishikawa cells assessed as inhibition of estradiol-induced increase in alkaline phosphatase after 3 days by spectrophotometry
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 616.69, ALogP 7.12, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(Nc2ccccc2F)o1
InChIKey: NDDNIUUHKJMKLD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 383.38, ALogP 3.04, HBA 7, HBD 2, PSA 92.52, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1
InChIKey: QZNPOUJZAIGOML-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 401.37, ALogP 3.18, HBA 7, HBD 2, PSA 92.52, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2nnc(Nc3ccccc3F)o2)ccc1N1CCOCC1
InChIKey: SEQUCPOOQSZJDC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.41, ALogP 3.35, HBA 7, HBD 2, PSA 92.52, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1F)c1nnc(Nc2ccccc2F)o1
InChIKey: GBCGQOYWNIEXMK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.37, ALogP 3.18, HBA 7, HBD 2, PSA 92.52, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccccc2F)o1
InChIKey: DNICZDPKEHIHNE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.37, ALogP 2.44, HBA 8, HBD 2, PSA 105.41, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cn1)c1nnc(Nc2ccccc2F)o1
InChIKey: UUHAXNMQKOBKMS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.37, ALogP 2.44, HBA 8, HBD 2, PSA 105.41, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1nnc(Nc2ccccc2F)o1
InChIKey: HLMJBIMRZWRNII-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 381.41, ALogP 4.19, HBA 6, HBD 2, PSA 83.29, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCSCC2)nc1)c1nnc(Nc2ccccc2F)o1
InChIKey: ASURBXCEUQOMEQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.44, ALogP 3.15, HBA 8, HBD 2, PSA 96.18, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CC[S+]([O-])CC2)nc1)c1nnc(Nc2ccccc2F)o1
InChIKey: ODUSZWVXJNHANK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.44, ALogP 2.17, HBA 8, HBD 2, PSA 119.24, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cn2)CC1
InChIKey: DLBKGVUOCQAPRH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 397.41, ALogP 2.35, HBA 8, HBD 2, PSA 99.42, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1
InChIKey: KTHOPPXEAJKDJZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.44, ALogP 2.87, HBA 7, HBD 2, PSA 103.6, QED 0.65
Compound (SMILES): CCCCc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1
InChIKey: ULADDUDXUUVSTN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 354.39, ALogP 4.55, HBA 5, HBD 2, PSA 80.05, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)c1nnc(Nc2ccccc2F)o1
InChIKey: CXIMFQYRDRGFGD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.42, ALogP 5.25, HBA 5, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1nnc(Nc2ccccc2F)o1
InChIKey: ULHJJYRIVGIWEO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.38, ALogP 4.87, HBA 5, HBD 2, PSA 80.05, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cn1
InChIKey: JQIYZKJLDLHGPV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.29, ALogP 2.61, HBA 7, HBD 2, PSA 102.17, QED 0.74
Compound (SMILES): CCCCOc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cn1
InChIKey: QBGBBYDVZKAYQR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.37, ALogP 3.78, HBA 7, HBD 2, PSA 102.17, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)nc1)c1nnc(Nc2ccccc2F)o1
InChIKey: XNEUGZQHCJEQLZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.36, ALogP 4.39, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1nnc(Nc2ccccc2F)o1
InChIKey: AXJPXNNQSIMWMD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.35, ALogP 3.79, HBA 8, HBD 2, PSA 115.06, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)nc1)c1nnc(Nc2ccccc2F)o1
InChIKey: VNQMVRNFJVTDAJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.38, ALogP 4.34, HBA 7, HBD 3, PSA 104.97, QED 0.45
Compound (SMILES): CCCCSc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1
InChIKey: IQPCHUHTMHERNX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.45, ALogP 5.1, HBA 6, HBD 2, PSA 80.05, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccccc2)o1
InChIKey: RSFJMISTKPRTLU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.38, ALogP 2.3, HBA 8, HBD 2, PSA 105.41, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(F)c2)o1
InChIKey: WFDORLFOPZGMLU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.37, ALogP 2.44, HBA 8, HBD 2, PSA 105.41, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccc(F)cc2)o1
InChIKey: PSXDNVACCFYRGZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 384.37, ALogP 2.44, HBA 8, HBD 2, PSA 105.41, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: XCYOKZFYAJSASP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.36, ALogP 2.58, HBA 8, HBD 2, PSA 105.41, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccccc2Cl)o1
InChIKey: SDCLISMNZTVBNB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.83, ALogP 2.95, HBA 8, HBD 2, PSA 105.41, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(Cl)c2)o1
InChIKey: KOGQPTVMWUURIW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 400.83, ALogP 2.95, HBA 8, HBD 2, PSA 105.41, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: LAZZOIXXILTNMF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.83, ALogP 2.95, HBA 8, HBD 2, PSA 105.41, QED 0.67
Compound (SMILES): COc1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1
InChIKey: RGBYOBYZQMONMB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.41, ALogP 2.31, HBA 9, HBD 2, PSA 114.64, QED 0.65
Compound (SMILES): CCOc1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1
InChIKey: IOZZFCHJROZWLY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.43, ALogP 2.7, HBA 9, HBD 2, PSA 114.64, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(Oc3ccccc3)c2)o1
InChIKey: QEYIOJTYFSJKGH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 458.48, ALogP 4.09, HBA 9, HBD 2, PSA 114.64, QED 0.42
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3ccccc3)c2)o1
InChIKey: YYHWOHWYYNVNBM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.51, ALogP 3.88, HBA 9, HBD 2, PSA 114.64, QED 0.39
Compound (SMILES): Fc1ccc(C2ON=C(c3ccc(-c4ccc(Cl)cc4)o3)N2c2ccc(N3CCNCC3)cc2)cc1
InChIKey: XSJWMYWMOTWCAL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.98, ALogP 6.05, HBA 6, HBD 1, PSA 53.24, QED 0.36