lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QUHQWKCNBXVSDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.37, ALogP 3.19, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): COCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: XNIYLIPFJPHQSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.39, ALogP 3.84, HBA 4, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CS(=O)(=O)CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: DZEYAJQEOJEWJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 3.24, HBA 5, HBD 1, PSA 91.75, QED 0.58
Compound (SMILES): CC(=O)NCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZOTCGJSUBOIQLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.42, ALogP 3.33, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: UMRVVSZGGLUUSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.38, ALogP 3.67, HBA 4, HBD 2, PSA 94.91, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NWTYFLRUSJRXDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.36, ALogP 5.15, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: URCWPDLYZQJRSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.44, ALogP 5.39, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): COC(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: IWERIMGPXSLPHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.36, ALogP 5.41, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: KWHHRORFVRGNFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.33, ALogP 3.14, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): NC(=O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: RFMBLAPGRBGNQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.34, ALogP 2.54, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: MHENAGZWIDWQRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.09, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CCN(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIKey: RFYRQUVYJKXDJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PQPGONXNPLRKQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.28, ALogP 5.21, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIKey: QYOBPISPXIUKPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.26, ALogP 4.25, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: DUXWIYXHHGNUJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.25, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1
InChIKey: OZBSSKGBKHOLGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.41, ALogP 3.52, HBA 6, HBD 3, PSA 108.39, QED 0.57
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3cc(Cl)cc(Cl)c3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: KSALHYXGSMEPIV-MYEJIDBFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 656.66, ALogP 4.64, HBA 6, HBD 3, PSA 103.01, QED 0.38
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: XDBOAVJEQWZFNY-HDFVOGAFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 622.21, ALogP 3.99, HBA 6, HBD 3, PSA 103.01, QED 0.41
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3cc(C#N)ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: XIVQNOQUXQCLEI-NSKQSPGJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 612.78, ALogP 3.2, HBA 7, HBD 3, PSA 126.8, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: GIAUJOMDUOPYLU-ZCQCUXIGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 525.69, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: MPXBKLQSQUXEDB-DPURIWRLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.72, ALogP 2.36, HBA 6, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: TYXHMZBEDPKUQY-HDFVOGAFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 587.77, ALogP 3.33, HBA 6, HBD 3, PSA 103.01, QED 0.44
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: TYXHMZBEDPKUQY-PCWYLRNLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 587.77, ALogP 3.33, HBA 6, HBD 3, PSA 103.01, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: FIXMENDEDQBFFM-LJHQKEROSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of human recombinant His-tagged cIAP-1 BIR3 domain (250 to 350) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 573.74, ALogP 2.94, HBA 6, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc3c(s2)CCc2cc(OC)ccc2-3)n1)C(=O)O
InChIKey: HXVCFWQPVFGPII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 519.09, ALogP 6.62, HBA 8, HBD 2, PSA 97.23, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3cccc4ccccc34)cs2)n1)C(=O)O
InChIKey: VNMVPMVXDBGNOH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: BADFIDKPYNKNRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: BADFIDKPYNKNRT-HXUWFJFHSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCC[C@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: BADFIDKPYNKNRT-FQEVSTJZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)c(F)c3)cs2)n1)C(=O)O
InChIKey: NBDVIFBREKXVQT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.01, ALogP 6.79, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)cc3F)cs2)n1)C(=O)O
InChIKey: JFBGJEBGHJREEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 499.01, ALogP 6.79, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O
InChIKey: WHPKZOOGSDASKG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.03, ALogP 6.42, HBA 9, HBD 2, PSA 131.14, QED 0.07
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)O
InChIKey: VHDYUNNUMXSWAO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.12, ALogP 7.39, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)O
InChIKey: YNDQRNMLFMGURO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 531.92, ALogP 7.82, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n1)C(=O)O
InChIKey: SBEGOPYNOFEYQY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.03, ALogP 7.53, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1)C(=O)O
InChIKey: IUAKPBKWPBMZHK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.92, ALogP 7.82, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1)C(=O)O
InChIKey: PFPOGVJUSRHQRU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.13, ALogP 8.18, HBA 7, HBD 2, PSA 88, QED 0.08
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(OC)cc3)cs2)n1)C(=O)O
InChIKey: QCIBHDSGSBKHSX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.05, ALogP 6.52, HBA 8, HBD 2, PSA 97.23, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1)C(=O)O
InChIKey: XOPOHNCFLHDJSL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 521.15, ALogP 7.31, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)c(C)s2)n1)C(=O)O
InChIKey: CKKWYHLKASEGLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)c(C)s2)n1)C(=O)O
InChIKey: STHHWRMRUPLWFM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 555.95, ALogP 7.58, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)c(CC)s2)n1)C(=O)O
InChIKey: SUMBHZBCTZVPCA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 491.08, ALogP 7.08, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)n1)C(=O)O
InChIKey: QJZPYGUQBSNYNO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.13, ALogP 8.18, HBA 7, HBD 2, PSA 88, QED 0.08
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(-c3ccccc3)c2)n1)C(=O)O
InChIKey: GCNKWPJVLXPSLY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.01, ALogP 7.06, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: XTFGRKCWJGQLHL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.47, ALogP 7.17, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: HPJALSYEFMQTCL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.42, ALogP 6.39, HBA 7, HBD 2, PSA 88, QED 0.21
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: LCLBMLWDCVQHCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 441.37, ALogP 5.61, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)NC(CCN)c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1
InChIKey: QJRRYVISMPFJOU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 632.17, ALogP 3.09, HBA 9, HBD 5, PSA 161.37, QED 0.15
Compound (SMILES): CN1CCN(CCNc2ncc3cc(C(=O)Nc4cc(C(=O)NC(CCN)c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1
InChIKey: DNJISDHVBHLOGY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 618.14, ALogP 2.7, HBA 9, HBD 5, PSA 161.37, QED 0.17
Compound (SMILES): NCCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(N4CCC(N)CC4)nc3[nH]c2=O)c1)c1ccccc1
InChIKey: SDSQMAISOKRJPN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.07, ALogP 2.97, HBA 8, HBD 5, PSA 172.12, QED 0.21
Compound (SMILES): NCCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(N4CC5CCC(C4)O5)nc3[nH]c2=O)c1)c1ccccc1
InChIKey: MRWURALZVKJHPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 588.07, ALogP 3.41, HBA 8, HBD 4, PSA 155.33, QED 0.24
Compound (SMILES): Cc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: YBASBPWQGVPOIX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.95, ALogP 3.35, HBA 6, HBD 4, PSA 142.86, QED 0.31
Compound (SMILES): COc1nc(C)c2cc(C(=O)Nc3cc(C(=O)NC(CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: FPFBUUBVECCCFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.98, ALogP 3.36, HBA 7, HBD 4, PSA 152.09, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)c2cc3cc(OC)c(OC)cc3[nH]c2=O)c1
InChIKey: IKEGFWWGERPFMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 396.4, ALogP 2.89, HBA 6, HBD 2, PSA 106.72, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1
InChIKey: MYHMILRQDXANLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 368.35, ALogP 1.67, HBA 7, HBD 2, PSA 123.27, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1
InChIKey: SIVLENRHVVVPKJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 388.77, ALogP 2.02, HBA 7, HBD 2, PSA 123.27, QED 0.66
Compound (SMILES): COC(=O)c1ccc(Cl)c(C(=O)Nc2cc3cnc(OC)nc3[nH]c2=O)c1
InChIKey: LKIALHRKZQTCAU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.77, ALogP 2.02, HBA 7, HBD 2, PSA 123.27, QED 0.66
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(N)=O)ccc3Cl)c(=O)[nH]c2n1
InChIKey: FSICBNKCBMOCOY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.76, ALogP 1.33, HBA 6, HBD 3, PSA 140.06, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1
InChIKey: CXOICQRVGSVVHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 387.78, ALogP 1.59, HBA 6, HBD 3, PSA 126.07, QED 0.62
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: FOGSRCKIVNMUSS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.85, ALogP 3.48, HBA 6, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: FRILKPCZRSAZON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.88, ALogP 3.16, HBA 6, HBD 3, PSA 126.07, QED 0.4
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: CQKBSRPVZZLCJE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 498.33, ALogP 3.82, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NCCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: OWEQZGPRBRSUEF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 512.35, ALogP 3.86, HBA 6, HBD 3, PSA 126.07, QED 0.35
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)N(C)Cc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: OSGPGSKNNFIBDD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.35, ALogP 4.16, HBA 6, HBD 2, PSA 117.28, QED 0.4
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccs4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: PCIQNDJCGPAWGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.91, ALogP 3.22, HBA 7, HBD 3, PSA 126.07, QED 0.4
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4ccsc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: RQFGUPSBOAVFSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.91, ALogP 3.22, HBA 7, HBD 3, PSA 126.07, QED 0.4
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(-c4nnn(Cc5ccccc5)n4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: XKEVCFMQXOOMNO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 488.9, ALogP 2.93, HBA 9, HBD 2, PSA 140.57, QED 0.37
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: JAJFJEDUYYFVEE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.92, ALogP 2.66, HBA 7, HBD 4, PSA 152.09, QED 0.31
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: UTGHIUITNUXCRZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.95, ALogP 3.05, HBA 7, HBD 4, PSA 152.09, QED 0.29
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CCCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: JHKYWRMDSIQKSV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.98, ALogP 3.44, HBA 7, HBD 4, PSA 152.09, QED 0.26
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CCCCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: MFXSCAPVWMOBTK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535, ALogP 3.83, HBA 7, HBD 4, PSA 152.09, QED 0.23
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NCCCN)ccc3Cl)c(=O)[nH]c2n1
InChIKey: SYYAIOURHWVANM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 430.85, ALogP 1.31, HBA 7, HBD 4, PSA 152.09, QED 0.41
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CCN)C4CCCCC4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: QSWUXXLUPIYCHQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513, ALogP 3.26, HBA 7, HBD 4, PSA 152.09, QED 0.36
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: UTGHIUITNUXCRZ-LJQANCHMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.95, ALogP 3.05, HBA 7, HBD 4, PSA 152.09, QED 0.29
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: UTGHIUITNUXCRZ-IBGZPJMESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 506.95, ALogP 3.05, HBA 7, HBD 4, PSA 152.09, QED 0.29
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CCN)c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: KUFCYNGJQRKYSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.4, ALogP 3.71, HBA 7, HBD 4, PSA 152.09, QED 0.27
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC4(c5cccc(Cl)c5)CCNCC4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: VYFQFYLXCQFLON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 567.43, ALogP 3.89, HBA 7, HBD 4, PSA 138.1, QED 0.28
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)N4CCc5ccccc5C4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: XFXMKQIXGVZQIA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.92, ALogP 3.43, HBA 6, HBD 2, PSA 117.28, QED 0.45
Compound (SMILES): COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CCN(C)C)c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1
InChIKey: GFSFWVNETAIFJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 569.45, ALogP 4.31, HBA 7, HBD 3, PSA 129.31, QED 0.27
Compound (SMILES): CC[C@@H](Cc1ccc(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: FUKQDYZBSPYJEJ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 361.51, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC[C@@H](Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQDUVTPGLRBCNA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1ccccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JLMKYNGLORSHHP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1cccc(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: YXGACPVGUQXDFZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1ccc(C)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: DXXYZQHCMYWYJO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1c(C)cccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: QGKBVDLQECAUMM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cccc(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: GWBHDCFCUBNVKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1ccc(C)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: BSSCIPHDXVAFCI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(C)ccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: PUCKHCPITYMJIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(C)cc(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: MPLPTTLNPDVGGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(F)cc(F)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: IMDWWFBCGVBAMW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 4.19, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCC(Cc1cc(Cl)cc(Cl)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: YBIHCFXAMSLIHT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.37, ALogP 5.22, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCC(Cc1cccc2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: SGPHLLUCLSONGK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.54, ALogP 5.06, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCC(Cc1ccc2ccccc2c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: FXSCCOANJPANKE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.54, ALogP 5.06, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OC)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQMVFHXSBNJQRP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.56, ALogP 4.54, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCC(Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQDUVTPGLRBCNA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: WNDGXHOAOJXNHG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.56, ALogP 4.54, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCC(Cc1cc(C)c(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: QAIBFISDVFSRKN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1ccc(O)c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: SFFRJYDGTHMNDH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.54, ALogP 4.77, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: PPUNHWFUTBMUGU-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 347.48, ALogP 3.62, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: KIXSJEJHLVMNMZ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 361.51, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(NC2CCN(Cc3ccncc3)CC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: GWZHZHFHNKUNKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using poly rA:dT as template/primer after 1 hr by ELISA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 530.64, ALogP 5.84, HBA 9, HBD 2, PSA 122.78, QED 0.29
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: HWIQIPSEESTSSO-GBZMLJNNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 715.76, ALogP 1.53, HBA 14, HBD 6, PSA 233.27, QED 0.09
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: NMPRQNFXEIFZOU-PNOMZVSUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 520.58, ALogP 4.03, HBA 7, HBD 3, PSA 126.95, QED 0.27
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)C(=O)OC2
InChIKey: DUIOMIPQIQQMMO-BODNZJIQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.56, ALogP 3.94, HBA 6, HBD 4, PSA 137.95, QED 0.24
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: IAIQWZWCTFKJCL-XMBVWNFKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 754.8, ALogP 2.01, HBA 14, HBD 7, PSA 249.06, QED 0.07
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: NMPRQNFXEIFZOU-CBFKJKJLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 520.58, ALogP 4.03, HBA 7, HBD 3, PSA 126.95, QED 0.27