lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AZMWAHGYNUNWBB-KPPTUHEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of DOR in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VJTRLNGWCWXROJ-KPPTUHEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: GTHUQSLVJIYHHG-SDOQUPDNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of DOR in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C=CCN1C[C@H](C(=O)N(CCCN2CCOCC2)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: GIVLQJIZLYGZTG-GZGNHOFSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from human 5-HT2B receptor transfected in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.65, ALogP 2.96, HBA 5, HBD 2, PSA 80.91, QED 0.55
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: OQPYDZQJBICVMH-SYYKKAFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor transfected in HTLA cells measured after overnight incubation by luminescence counter analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.6, ALogP 2.65, HBA 5, HBD 1, PSA 60.82, QED 0.75
Compound (SMILES): CN(C)CCCNC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: ZURHOOYLDKXCGA-YVWKXTFCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from human 5-HT2B receptor transfected in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 368.53, ALogP 2.21, HBA 4, HBD 1, PSA 40.51, QED 0.82
Compound (SMILES): COC(OC)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: VXPAMWVVWOOAQG-FRFSOERESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from human 5-HT2B receptor transfected in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 314.43, ALogP 2.76, HBA 4, HBD 0, PSA 26.63, QED 0.82
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCCN3CCCCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: HPRWHXGAJGUOCP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO-K1 cells
Measurement: Ki = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 465.4
Compound (SMILES): CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIKey: ZCNHOXIPSWXQHI-PMWBZGJESA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 528.56, ALogP 0.52, HBA 10, HBD 4, PSA 177.04, QED 0.4
Compound (SMILES): CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIKey: WHIKSLGSXKIHCA-IGCCMALHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA S94A mutant assessed as NADH oxidation using 2-trans-dodecenoyl-coA as substrate measured every min for 30 mins by spectrophotometric analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 540.57, ALogP 1.18, HBA 10, HBD 4, PSA 177.04, QED 0.32
Compound (SMILES): CNc1ccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3C4)cc2n1
InChIKey: LOMMVSNHQQDMLI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 445.57, ALogP 4.28, HBA 6, HBD 1, PSA 80.12, QED 0.64
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4ccc(N)nc4c3)CC1)C2
InChIKey: KKVZVNLGEFFDIU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.51, ALogP 3.65, HBA 6, HBD 1, PSA 94.11, QED 0.69
Compound (SMILES): COc1ccc2ncc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2c1
InChIKey: NEAXSGQKIMMBMG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.52, ALogP 4.07, HBA 6, HBD 0, PSA 77.32, QED 0.62
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(C(N)=O)cc4c3)CC1)C2
InChIKey: SZNSJIYQPCHDKK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.51, ALogP 3.1, HBA 5, HBD 2, PSA 114.08, QED 0.66
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)cc1
InChIKey: XLGGPHXVLBTVEQ-GPXXLQEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 617.74, ALogP -0.05, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIKey: ZTHUHHPGJARBOR-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 631.77, ALogP 0.29, HBA 10, HBD 6, PSA 180.71, QED 0.19
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(N)cc1
InChIKey: AEMRFZNVDRRUMY-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.44, ALogP -0.12, HBA 8, HBD 6, PSA 154.08, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: JHPKNOZPWYBORM-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.48, ALogP 0.26, HBA 8, HBD 6, PSA 157.16, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: OGVDLBKTAMQLJP-PGPONNFDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.5, ALogP 0.65, HBA 8, HBD 6, PSA 157.16, QED 0.34
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: SPPFBAUUWJLUQH-CKSGFJDPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.53, ALogP 1.04, HBA 8, HBD 6, PSA 157.16, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NS(C)(=O)=O)cc1
InChIKey: RAHGTIARTPWCBX-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.53, ALogP -0.33, HBA 9, HBD 6, PSA 174.23, QED 0.3
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)CN)cc1
InChIKey: OMKXQVWQTURLRB-VPRICQMDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.49, ALogP -0.8, HBA 9, HBD 7, PSA 183.18, QED 0.27
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)CCN)cc1
InChIKey: JLBLCJHPXPKDFS-PGPONNFDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.52, ALogP -0.41, HBA 9, HBD 7, PSA 183.18, QED 0.26
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)CO)cc1
InChIKey: YSOZIZDELIWLRQ-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.64, ALogP 0.51, HBA 9, HBD 7, PSA 177.39, QED 0.2
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(N)=O)cc1
InChIKey: PNOKUSLJTWEVSJ-FLYQRFDZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.64, ALogP 0.01, HBA 9, HBD 7, PSA 200.25, QED 0.19
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)cc1
InChIKey: XLGGPHXVLBTVEQ-HUSNPGIHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 617.74, ALogP -0.05, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): Cc1cc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: HZIRWWOSGYBPSU-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 631.77, ALogP 0.26, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O
InChIKey: IYLBMSHZRRWSRM-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of HA-EGFP tagged Plk1 polo-box domain (unknown origin) expressed in 293A cells assessed as inhibition of biotin-p-T78 binding after 1 hr by ELISA
Measurement: IC50 = 32030 nM (pChEMBL 4.489999771118164)
Descriptors: MW 675.63, ALogP -2.48, HBA 10, HBD 9, PSA 289.68, QED 0.08
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey: VMJFTOSOFDEKTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET activation (unknown origin) expressed in human HCT116 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-QLFNPVIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1646.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-BVSPDFHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1646.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NEZJXKKVAAYZDD-FGKMWJJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1672.99
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: HCEITYKMCSXXGB-RSXGRFIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1569.86
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GZWGEWCWRAMJIB-TWLSXMBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1645.96
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PRYYHHFRVDNBGC-HOFFULRPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1595.9
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEILVGZVAAYSGV-LPUQDNEISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1585.87
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC1=O
InChIKey: APKRYKHCQYCPOP-GWRXOYJXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1559.83
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QYTCKLVMQSPBHM-XBDJTHPXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JSYBMOUNBDELGQ-OBCYGROVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQERTDAJMWQGCP-JCSVUNJHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1761.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JNZZLOWHYPHQNM-SDPBZCNWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1712.02
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](C)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WZWRPPXTHKSPII-YVFDGVDHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1550.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCN)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NWHFBPXVJZXMAY-UQNATJPTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1607.91
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OPOVMSXOYHIUDD-UQNATJPTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1649.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)[C@]23CCCN2C(=O)[C@@H](CSCC3=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UPVUZHSJQHSUQD-DQRIJPQFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1547.81
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(C(C)(C)C#N)cc2)CC1
InChIKey: VQMVPKAEWRRWNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 541.53, ALogP 6.51, HBA 6, HBD 1, PSA 77.19, QED 0.39
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4c3)nc12
InChIKey: IQYYYEWMSRLEIX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.39, ALogP 3.72, HBA 6, HBD 0, PSA 60.38, QED 0.49
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: FJKDUHWEJJLMQP-KDAQYEFXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.07, ALogP 1.58, HBA 7, HBD 4, PSA 175.97, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: RGINHWLPKMMZFM-HNRLDMCXSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibition of caspase-5 (unknown origin)
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 638.7, ALogP 0.41, HBA 9, HBD 5, PSA 225.58, QED 0.19
Compound (SMILES): Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: MKSKJVIBSRUWSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.51, ALogP 4.01, HBA 8, HBD 1, PSA 109.9, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CC(=O)NCc5ccccc5)cc4c(=O)c3c2)cn1
InChIKey: DAOPPXODFZKNTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.5, ALogP 4.01, HBA 5, HBD 1, PSA 76.88, QED 0.45
Compound (SMILES): CC(C(N)=O)c1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: NTHLVSPRDLDFRH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.4, ALogP 2.74, HBA 5, HBD 1, PSA 90.87, QED 0.61
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(C(O)C(N)=O)cc4c(=O)c3c2)cn1
InChIKey: NPKHYQHLPSZNHP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 360.37, ALogP 1.67, HBA 6, HBD 2, PSA 111.1, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CC(N)=O)cc4c(=O)c3c2)cn1
InChIKey: UAYZHKCXTSZNKM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.37, ALogP 2.18, HBA 5, HBD 1, PSA 90.87, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1
InChIKey: JNLBIGAUODXCNF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 457.04, ALogP 2.71, HBA 5, HBD 2, PSA 95.74, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3)CCCCC2)CC1
InChIKey: TZGCIYBEOJISSX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 407.58, ALogP 2.48, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3C(F)(F)F)CCCCC2)CC1
InChIKey: RJKVNLIDWWKZFN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 475.58, ALogP 3.5, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3OC(F)(F)F)CCCCC2)CC1
InChIKey: ZJPOIUAPFIZXRO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 491.58, ALogP 3.38, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: MQHMTCNEJOYTMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 442.03, ALogP 3.13, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OC(F)(F)F)cc3)CCCCC2)CC1
InChIKey: IXFWDBJRUPITNV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 491.58, ALogP 3.38, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(OC(F)(F)F)c3)CCCCC2)CC1
InChIKey: YZRAOMKEBFFPII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 491.58, ALogP 3.38, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(C(F)(F)F)c3Cl)CCCCC2)CC1
InChIKey: VRJAZCJBWPXQIN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 510.02, ALogP 4.15, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OC)cc3F)CCCCC2)CC1
InChIKey: RDGWRKUKCQEEHQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 455.6, ALogP 2.62, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCCCC2)CC1
InChIKey: UOVNJWABMVOCSX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 476.47, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1
InChIKey: WGPUIGYRHWZLQD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 439.6, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Oc1ccc(CNC23CC4CC(CC(C4)C2)C3)c(O)c1
InChIKey: GAMDEGHFZQQGSD-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel S31N mutant by two-electrode voltage clamp assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): O=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
InChIKey: FSEVMRBUPGTANR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by beta arrestin-recruitment mediated luciferase reporter gene assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHQDUEIUHBHLON-JGGKKDDOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 759.82, ALogP -0.34, HBA 9, HBD 12, PSA 314.94, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHQDUEIUHBHLON-GXPIJPPGSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 759.82, ALogP -0.34, HBA 9, HBD 12, PSA 314.94, QED 0.02
Compound (SMILES): C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1
InChIKey: RGXAXYLGCICSGR-UXHICEINSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.54, ALogP 1.37, HBA 6, HBD 6, PSA 166.63, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: NGBDRUKCEWTPAF-YXINZVNLSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 701.79, ALogP 0.52, HBA 8, HBD 11, PSA 277.64, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: CMVUAWOMMQTCFN-FPCALVHFSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 678.75, ALogP -0.25, HBA 9, HBD 11, PSA 282.08, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C(=O)c1ccccc1)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: VZHNNIDQCHBLRE-WNDGNIDMSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1064.19
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)O)NC(=O)CC[C@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)NO)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZCHFLKADFJILAX-LZAOUXPHSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1352.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BZKOMDWHRRVIDX-GKIXMTHWSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated fluorescein-Abeta-(1-40)-Lys-biotin degradation
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 743.82, ALogP 0.69, HBA 8, HBD 11, PSA 294.71, QED 0.02
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: APLUZGIVZVUQFX-JYRVWZFOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.78, ALogP 3.44, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CNC(=O)Cc1coc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: LTVKFFPWIZIXIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 329.78, ALogP 3.95, HBA 3, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): CNC(=O)Cc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: NYERASRLDJJUTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.83, ALogP 2.5, HBA 6, HBD 1, PSA 102.68, QED 0.51
Compound (SMILES): CNCc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: LKOVLLARVUQHIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.82, ALogP 2.93, HBA 6, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): NCc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: UIHTWLPAFBPXMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 365.79, ALogP 2.67, HBA 6, HBD 1, PSA 99.6, QED 0.56
Compound (SMILES): C[n+]1c(C#CCOc2ccc(Cl)cc2)cccc1C#CCOc1ccc(Cl)cc1
InChIKey: GNMYWKHLMGDVKX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 423.32, ALogP 4.68, HBA 2, HBD 0, PSA 22.34, QED 0.45
Compound (SMILES): C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1
InChIKey: KVXDNUSQIINBHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.38, ALogP 5.84, HBA 2, HBD 0, PSA 22.34, QED 0.3
Compound (SMILES): Cc1ccc(OCCCc2cc(N)cc(CCCOc3ccc(C)cc3)n2)cc1
InChIKey: QFABWSMCBRDEAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.53, ALogP 5.3, HBA 4, HBD 1, PSA 57.37, QED 0.48
Compound (SMILES): Clc1ccc(OCCCc2cccc(CCCOc3ccc(Cl)cc3)n2)cc1
InChIKey: QPMAINVCDSPOOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.35, ALogP 6.41, HBA 3, HBD 0, PSA 31.35, QED 0.36
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: KSTGTGUMVOFPSQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 520.58, ALogP 5.24, HBA 8, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccccc4s3)c3ccccc3c2=O)cc1
InChIKey: WIQCGYVBMBZUFG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.53, ALogP 3.37, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: HFZZOFWNFNPCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.68, ALogP 6.07, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NPQYORAPVDDBMZ-RRKGXFBGSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 667.78, ALogP 0.74, HBA 9, HBD 6, PSA 240.16, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NFNHDUDACIDJAE-GQNWZVDISA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.86, ALogP 1.8, HBA 9, HBD 7, PSA 255.95, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
InChIKey: YPVHLSJXDPMUQA-FXWAWSABSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibition of caspase-5 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 668.7, ALogP 1.83, HBA 9, HBD 6, PSA 226.53, QED 0.1
Compound (SMILES): CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: UCUPKBZOPSOXOE-QGZVFWFLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 expressed in rat liver endothelium cells assessed as inhibition of the intracellular calcium increase after 30 to 40 mins by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.58, ALogP 3.23, HBA 7, HBD 1, PSA 94.56, QED 0.61
Compound (SMILES): CCCC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1
InChIKey: CJZGRIRZVHNUSM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IHYZMEAZAIFMTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of 4alpha-PDD-induced intracellular calcium after 10 mins in presence of 45Ca2+ by microbeta liquid scintillation counting method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 353.32, ALogP 3.39, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIKey: PIHSZIXJTORHOL-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Functional Assay: The functional activity of compounds of the formula (I) was determined by measuring changes in intracellular calcium concentration using a Ca2+-sensitive fluorescent dye. The changes in fluorescent signal were monitored by a fluorescence plate reader, either a FLIPR (Molecular Devices) or FDSS (Hamamatsu). Increases in intracellular Ca2+ concentration were readily detected upon activation with icilin.At 24 hrs prior to assay, HEK293 cells stably expressing canine TRPM8 were seeded in culture medium in black wall, clear-base poly-D-lysine coated 384-well plates (BD Biosciences, NJ, USA) and grown overnight in 5% CO2 at 37° C. On assay day, growth media was removed and cells were loaded with Calcium 3 Dye (Molecular Devices) for 35 min at 37° C., under 5% CO2 and then for 25 min at room temperature and atmosphere. Subsequently, cells were tested for agonist-induced increases in intracellular Ca2+ levels using FLIPR or FDSS. Cells were challenged with a compound of the Formula (I) (at varying concentrations) and intracellular Ca2+ was measured for 5 min prior to the addition of icilin to all wells to achieve a final concentration that produces approximately an 80% maximal response. EC50 or IC50 values for compounds of the present invention were determined from eight-point dose-response studies.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(-c3ncccc3F)c2)nc1
InChIKey: PMEILICYJRXCEI-MRXNPFEDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.46, ALogP 5.28, HBA 4, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)ON[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O
InChIKey: CCPARYWKMKSOGZ-WOJBJXKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human voltage-gated Na channel 1.7 expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.54, ALogP 3.72, HBA 5, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): O=C1[C@@H](N2CC[C@H](c3cc(Cl)cc(Cl)c3)C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: YGHCKDOMNUKAHH-BTYIYWSLSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04774
Assay: Inhibition of rat voltage-gated Na channel 1.1 in dorsal root ganglion neurons by patch clamp technique
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 537.49, ALogP 4.85, HBA 6, HBD 1, PSA 82.61, QED 0.49
Compound (SMILES): Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: LJBDZHNZGFGQNL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8/beta1 expressed in HEK293 cells by manual patch clamp electrophysiology
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.31, ALogP 3.78, HBA 6, HBD 2, PSA 103.27, QED 0.72