lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: FMGHQGPKEYNZBW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.4, ALogP 4.75, HBA 4, HBD 1, PSA 74.77, QED 0.56
Compound (SMILES): CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: UAHVGQVTFGOJQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: XQIZEBWLPMOVGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.34, ALogP 3.85, HBA 5, HBD 1, PSA 84, QED 0.63
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: LNAWXIMKZTUGJB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(-c2nnn[nH]2)c1
InChIKey: FFFIIHASYUWNJI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.85, ALogP 5.14, HBA 5, HBD 1, PSA 84, QED 0.51
Compound (SMILES): CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: JLUIVGKIAQQYKX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.35, ALogP 2.65, HBA 5, HBD 2, PSA 95, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SQBUZPFUGWFLLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.44, ALogP 2.35, HBA 6, HBD 1, PSA 108.91, QED 0.68
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SILQXRSMAJOSCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.49, ALogP 2.99, HBA 6, HBD 1, PSA 108.91, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: NERZSSGUGILTQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 443.5, ALogP 3.13, HBA 6, HBD 1, PSA 108.91, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: HMMHQAOGZUYNNS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.51, ALogP 3.19, HBA 6, HBD 1, PSA 108.91, QED 0.45
Compound (SMILES): CN(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZXKXHXSLZMVQOJ-VFCNAFPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.9, ALogP 3.06, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: KDBJXWWCAJDIQK-NTLXPZEQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CC1CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WMNWSFCMPBLVPL-NTLXPZEQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.94, ALogP 3.45, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): C=C1CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WHPQORAGNCWNKF-CTHNYNLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.92, ALogP 3.37, HBA 4, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CC4(CC4)CN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: XRPJXKCLRDTXEV-IGLPKXHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 575.95, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC1(C)CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: OFKAREBCSRAMPJ-IGLPKXHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 577.96, ALogP 3.84, HBA 4, HBD 2, PSA 112.81, QED 0.55
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: IOOJBEGGDOHLMT-VFCNAFPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 535.88, ALogP 2.81, HBA 4, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: HUZDSKQBMBUYIL-CTHNYNLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: LZIPVWJWTGYZSZ-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.91, ALogP 3.2, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2
InChIKey: FSDWGADVUJNNKE-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.54, ALogP 1.66, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): CC(=O)SCCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PGJQQPKQOLUVLK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.53, ALogP 3.7, HBA 5, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): O=C(CCS)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IVYWWAJPFURBOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 343.5, ALogP 3.35, HBA 4, HBD 3, PSA 54.02, QED 0.53
Compound (SMILES): CC(=O)SCCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ODNHORRQJLFLLT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 399.56, ALogP 4.09, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): O=C(CCS)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SZVUDZPZHZYKKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.52, ALogP 3.74, HBA 4, HBD 3, PSA 54.02, QED 0.5
Compound (SMILES): CC(=O)SCCC(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: DBUIIUVPFUGTNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.06, ALogP 5.53, HBA 5, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): O=C(CCS)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KNYZLSNPSSAHIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 420.02, ALogP 5.18, HBA 4, HBD 3, PSA 54.02, QED 0.37
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: NFVFEGNKXDEQPE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): CNC1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: JVVOHDBHFSMSNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 4.42, HBA 3, HBD 3, PSA 66.2, QED 0.48
Compound (SMILES): CCNC1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: UTTUELHWYPRNHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 364.52, ALogP 5.21, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: KWGNEMHDJWLIGQ-JPWYFDBFSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 366.53, ALogP 5.25, HBA 3, HBD 3, PSA 54.91, QED 0.44
Compound (SMILES): CN(C)[C@H]1CC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: KWGNEMHDJWLIGQ-SWQINVOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.53, ALogP 5.25, HBA 3, HBD 3, PSA 54.91, QED 0.44
Compound (SMILES): CN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-KAECKJJSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CN[C@H]1CC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-SKKCDYJJSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: IKMZLQWBQYJRNA-KBGJBQQCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CCN[C@H]1CC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: IKMZLQWBQYJRNA-ZGTDKVADSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CN[C@H]1CCC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-DFQHDRSWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CN[C@H]1CCC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-IODNYQNNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CCC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: MRZYSDFMLQKBFH-LIOBNPLQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CCN[C@H]1CCC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: MRZYSDFMLQKBFH-YYLIZZNMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: KKFNXXORVOYZEM-KVKMCETFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.6, ALogP 4.4, HBA 4, HBD 2, PSA 77.84, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccc3ccccc3c2)c1
InChIKey: ZHWCOZGICFMGBP-BFGDYUKKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.66, ALogP 5.56, HBA 4, HBD 2, PSA 77.84, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccn2)c1
InChIKey: KPLWANAFZOCKMN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.59, ALogP 3.8, HBA 5, HBD 2, PSA 90.73, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(N2Cc3ccccc3C2)c1
InChIKey: STWIBIUJSSFCCO-JCTFQTSCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.66, ALogP 4.26, HBA 5, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: NUXMYQHRAUGVMF-RSURJUNSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.64, ALogP 4.88, HBA 4, HBD 3, PSA 93.63, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2nc3ccccc3o2)c1
InChIKey: JZCFDPKIVFTNPA-PNXDNICKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.61, ALogP 4.54, HBA 6, HBD 2, PSA 103.87, QED 0.28
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2nc3ccccc3s2)c1
InChIKey: MBXTUZPAKYZNMZ-PNXDNICKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 510.68, ALogP 5.01, HBA 6, HBD 2, PSA 90.73, QED 0.26
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant MAPK14 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)C[C@@H]21
InChIKey: SWNSJLBQDHUEJV-BEFAXECRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.4, ALogP 2.98, HBA 3, HBD 1, PSA 35.16, QED 0.79
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: Ki = 13 nM (pChEMBL 7.889999866485596)
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 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 = 363 nM (pChEMBL 6.440000057220459)
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 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 417.58, ALogP 2.38, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC1C2CC3CC(C2)CC1C3
InChIKey: ZAUYHZNEANFCTP-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 403.55, ALogP 2.38, 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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
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 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 484.99, ALogP 5.91, HBA 6, HBD 1, PSA 53.24, QED 0.38
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 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
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 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
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 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 503.97, ALogP 5.44, HBA 7, HBD 1, PSA 66.13, QED 0.39
Compound (SMILES): CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N.Cl
InChIKey: JTFGWRRQRFWGQX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 11390 nM (pChEMBL 4.940000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 23230 nM (pChEMBL 4.630000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 41530 nM (pChEMBL 4.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 94170 nM (pChEMBL 4.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 46060 nM (pChEMBL 4.340000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 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 hippocampus
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
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 hippocampus
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.42, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4c[nH]cn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: KECNMIOXQSMLDW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 474.95, ALogP 4.63, HBA 7, HBD 2, PSA 81.92, QED 0.44
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccc(-c5cncnc5)cc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: GIDNAZYCGIBNKS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: YCRNUCBVYJRPTD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Fc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: YMDHZMGPKRALSL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.61, ALogP 5.85, HBA 8, HBD 1, PSA 79.02, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: ZLCHYXMKVDHWGU-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.63, ALogP 5.58, HBA 9, HBD 1, PSA 102.81, QED 0.29
Compound (SMILES): CNc1ncc2c(C(C)C)nn(C[C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCGOCNORRXHECG-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.41, ALogP 2.54, HBA 6, HBD 2, PSA 75.86, QED 0.91
Compound (SMILES): CNc1ncc2c(C(C)C)nn(C[C@@H]3CCCN3)c2n1
InChIKey: QYXBUXFSNRWCSI-JTQLQIEISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.74, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1ncc2c(C(C)C)nn(CC3CCCNC3)c2n1
InChIKey: FMWJRFOMGKUIMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 288.4, ALogP 1.99, HBA 6, HBD 2, PSA 67.66, QED 0.9
Compound (SMILES): CNc1ncc2c(C(C)C)nn(CC3CCNCC3)c2n1
InChIKey: HRHQKUTWEQVUDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.4, ALogP 1.99, HBA 6, HBD 2, PSA 67.66, QED 0.9
Compound (SMILES): C=C(C)c1nn(C[C@H]2CC[C@H](O)CC2)c2nc(NC)ncc12
InChIKey: WYCSYGHXJGVXDE-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 301.39, ALogP 2.45, HBA 6, HBD 2, PSA 75.86, QED 0.91
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BJFADWIVXIPKGC-CTYIDZIISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 337.43, ALogP 3.09, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@@H](O)CC3)c2n1
InChIKey: BJFADWIVXIPKGC-OTVXOJSOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.43, ALogP 3.09, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: RENRJGXFTHYPPG-CTYIDZIISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 336.44, ALogP 3.05, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@@H](N)CC3)c2n1
InChIKey: RENRJGXFTHYPPG-OTVXOJSOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.44, ALogP 3.05, HBA 6, HBD 2, PSA 81.65, QED 0.77