lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)[Se](=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: ISDBEASSBDUORE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 475.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PPIVUPDVKPSGRC-IUYBNYILSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1130.32
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KRFPQXDNIGUKSZ-BWLQCVBFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1164.34
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHHPKTVZOVMJHK-GWANQGRHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 1214.4
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZGMIASWPKEYNA-DVOPRXNUSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1203.37
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YSVWFFNZZGLLAI-XNTOLAJGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1165.32
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UJDHYQJDWIZUJA-FHVVEDJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1149.32
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XJPYAKLLSWAMNP-BSTGPVKTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1188.36
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(N)nc1C3
InChIKey: LISKUWZQFNWZBE-LRXVAGHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.55, ALogP 3.43, HBA 5, HBD 1, PSA 51.38, QED 0.89
Compound (SMILES): Br.Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: OAQAKAARQCWCNS-RXAZHXIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.52, ALogP 3.12, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): CC(=O)Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: NZRGLJXUWHSZJT-JXHRLWIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.56, ALogP 3.5, HBA 5, HBD 2, PSA 65.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(NC(C)=O)nc1C3
InChIKey: XIASVULWTMGARE-XZDHIHRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: CIWUQSYYOVTHJB-JXHRLWIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 395.57, ALogP 3.89, HBA 5, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Br.CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: XLSUOTMYDUFLSS-IOQGVJNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 381.55, ALogP 3.58, HBA 5, HBD 2, PSA 48.39, QED 0.85
Compound (SMILES): CC1(C)CC=C(c2cc(CCS(=O)(=O)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: MFJFMWVERXJFRJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 497.62, ALogP 3.33, HBA 6, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: WHJBTHUQFJGHKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.48, ALogP 4.35, HBA 4, HBD 3, PSA 101.8, QED 0.74
Compound (SMILES): CN(C)CCOC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: VXYBEIXZJGRJPA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SXHIZYRFWJFSEN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.64, ALogP 5.47, HBA 5, HBD 2, PSA 94.04, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: NIPQEVVSMAZUMD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 491.64, ALogP 4.71, HBA 6, HBD 2, PSA 103.27, QED 0.55
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: NWYBAXOGMLBAQR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.55, ALogP 3.94, HBA 5, HBD 4, PSA 113.83, QED 0.54
Compound (SMILES): COCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: XSZHYGYAHGNIKV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 435.57, ALogP 4.6, HBA 5, HBD 3, PSA 102.83, QED 0.53
Compound (SMILES): COCCN(C)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: JLYXGCSWHPWBKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCS(C)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: VTFKMZDPVCECOW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 483.64, ALogP 4, HBA 6, HBD 3, PSA 127.74, QED 0.52
Compound (SMILES): CN(CCS(C)(=O)=O)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: PMUIXEAPNOBJCH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 497.67, ALogP 4.34, HBA 6, HBD 2, PSA 118.95, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CCO)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.Cl
InChIKey: AJUUGSWYSMHBRZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 490.65, ALogP 3.97, HBA 6, HBD 3, PSA 108.28, QED 0.54
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C(N)=O)cc2C2=CCCCC2)n1
InChIKey: VOAYWJAHIYVVPX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 335.37, ALogP 2.59, HBA 4, HBD 3, PSA 124.66, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccc(-c3ccccn3)cc2s1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: SZGHEGNWCACYLN-SJORKVTESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.47, ALogP 5.1, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cncc(CO)c4)cc3s2)cc1
InChIKey: PAOHWKCHWPLLOX-UXHICEINSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.52, ALogP 4.6, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cc[nH]c(=O)c4)cc3s2)cc1
InChIKey: OWOIXIRTYGMKDQ-MSOLQXFVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.49, ALogP 4.4, HBA 5, HBD 2, PSA 84.08, QED 0.5
Compound (SMILES): COc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: TYRRNKNTRGLDAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 390.47, ALogP 4.44, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cnn(C)c4)cc3s2)cc1
InChIKey: JZGAYLCRVBPMQG-MSOLQXFVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.5, ALogP 4.45, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4C)cc3s2)cc1
InChIKey: PKCIECLVWUJVCI-SJORKVTESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.5, ALogP 4.75, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4nn[nH]n4)cc3s2)cc1
InChIKey: DIVFOEXRPLOFCQ-KGLIPLIRSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.44, ALogP 3.23, HBA 7, HBD 2, PSA 105.68, QED 0.54
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC23CCCCC2(CC(NCc2ccccc2)C3)C1
InChIKey: DRHPEHMXALZIFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.61, ALogP 6.21, HBA 4, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): COc1ccc(CN2CC3CCCC2CN3Cc2ccccc2)cc1
InChIKey: GMUOMGSEWQGKDD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 336.48, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CN(CCCCCCCCCCCCN=C=S)Cc1ccccc1
InChIKey: TVPIXUFRDBHTPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of MAOA in human SH-SY5Y cells using p-tyramine as substrate preincubated for 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 346.58, ALogP 6.12, HBA 3, HBD 0, PSA 15.6, QED 0.22
Compound (SMILES): c1ccc(CNCCCCCCCCCCCCNCc2ccccc2)cc1
InChIKey: MGSDZSWJTRHFLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Mixed type inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 380.62, ALogP 6.47, HBA 2, HBD 2, PSA 24.06, QED 0.31
Compound (SMILES): NCCCNCCCCNCCCNCc1cccs1
InChIKey: ZJQNQRGPTDWFIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Mixed type inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 298.5, ALogP 1.54, HBA 5, HBD 4, PSA 62.11, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3cn(CC)nc32)C1=O
InChIKey: VJHUXJGHYWMRJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation counting
Measurement: Ki = 3665 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.52, ALogP 4.95, HBA 5, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3c[nH]nc32)C1=O
InChIKey: XRDIITMVNDBOHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 356.47, ALogP 4.46, HBA 4, HBD 1, PSA 72.05, QED 0.6
Compound (SMILES): CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3cn(C)nc32)C1=O
InChIKey: PWMODOKZRZHVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation counting
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.49, ALogP 4.47, HBA 5, HBD 0, PSA 61.19, QED 0.55
Compound (SMILES): O=c1c2ccccc2[se]n1C1CCN(Cc2ccccc2)CC1
InChIKey: SCYMJLNYMOSUDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 8316 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.34
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)cc1C(C)C
InChIKey: BTGHVQLCWVPIKL-FWCFWDTMSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT(8 to 13) from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 959.13, ALogP 4.65, HBA 15, HBD 5, PSA 226.86, QED 0.08
Compound (SMILES): COc1ccc(-c2cc(NC(=O)NCC(=O)O)c(C(=O)O)s2)cc1
InChIKey: RHUAVEAOIMMSIX-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.35, ALogP 2.33, HBA 5, HBD 4, PSA 124.96, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: FARUJXRRLJYHNN-KRWDZBQOSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.48, ALogP 3.94, HBA 5, HBD 4, PSA 124.96, QED 0.42
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](N)C[C@@]1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-UCIDMZFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H]2CCC[C@]1(c1cccc(O)c1)C2.Cl
InChIKey: OQLWTYUBRVBKAG-JJXQBOQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 349.52, ALogP 5.16, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIKey: YNCXHXYZTLIZTO-HDMKZQKVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric agonist activity at human alpha7 nAChR expressed in Xenopus oocytes after 20 secs by two-electrode voltage clamp method
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.32, ALogP 3.92, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): N#Cc1ccc(O)[nH]c1=O
InChIKey: BFHKYHMCIAMQIN-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 150 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 136.11, ALogP -0.05, HBA 3, HBD 2, PSA 76.88, QED 0.52
Compound (SMILES): Cc1cc(O)[nH]c(=O)c1C#N
InChIKey: YRGYYQCOWUULNF-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 200 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 150.14, ALogP 0.26, HBA 3, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): Cc1c(CNCCO)c(O)[nH]c(=O)c1C#N
InChIKey: NCOCXHNMVOGQNO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 150 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 223.23, ALogP -0.66, HBA 5, HBD 4, PSA 109.14, QED 0.51
Compound (SMILES): CCn1c(OC)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: CZEKSFTXHJDYSF-MRVPVSSYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of S1P5 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.81, ALogP 2.14, HBA 6, HBD 1, PSA 86.11, QED 0.85
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: TYRRNKNTRGLDAB-SJORKVTESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.47, ALogP 4.44, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CN(C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1
InChIKey: PGABPPHMLFSKKA-RTWAWAEBSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.56, ALogP 5.16, HBA 5, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: WIUYFJQWJMBTCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.54, ALogP 4.49, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CN(C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: WIUYFJQWJMBTCE-MOPGFXCFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 417.54, ALogP 4.49, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CN(C)Cc1cccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: USVGUZMPKPIFFV-MOPGFXCFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 417.54, ALogP 4.49, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CCN(CC)Cc1cc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)ccc1OC
InChIKey: AKDCUCWSQMYOMD-RTWAWAEBSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 475.62, ALogP 5.28, HBA 6, HBD 2, PSA 83.14, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)sc2c1
InChIKey: PNGQTNOFXWGWDD-KGLIPLIRSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 324.41, ALogP 4.05, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccc(C#N)cc3)sc2c1
InChIKey: OKONADCTNJAPIP-CABCVRRESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.42, ALogP 3.92, HBA 5, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccccn3)sc2c1
InChIKey: VWIKXFQYBSMABS-RYUDHWBXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.39, ALogP 3.44, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: WUBDRBWEHZSUGC-CABCVRRESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.43, ALogP 4.06, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3C3CCCCC3)sc2c1
InChIKey: FZCIRFAFCNZHRG-KGLIPLIRSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.45, ALogP 4.46, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccc(-c3ccncc3)cc2s1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: WCIQHQDDKIZJND-MSOLQXFVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.47, ALogP 5.1, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc(-c3cccnc3)cc2s1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: RNUSCQGPUILDPO-MSOLQXFVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.47, ALogP 5.1, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: FOIFDZUDYRVAKL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.3, ALogP 4.3, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(NC(C)C)nc4)c3)cc2)ccn1
InChIKey: MSGPKGUDKPCYAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.59, ALogP 6.68, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4cnc(N5CCOCC5)nc4)c3)cc2)ccn1
InChIKey: OEQHMPSQPFSNED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.58, ALogP 5.09, HBA 6, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(C)c(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c1
InChIKey: GRQVVLXIWNGMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.58, ALogP 6.2, HBA 6, HBD 1, PSA 45.98, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(C#N)cc4)c3)cc2)ccn1
InChIKey: BMQWUHSGYNFQJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.51, ALogP 6.34, HBA 3, HBD 1, PSA 65.78, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4cccc(C#N)c4)c3)cc2)ccn1
InChIKey: TXJRQLUWERMPAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.51, ALogP 6.34, HBA 3, HBD 1, PSA 65.78, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccccc4C#N)c3)cc2)ccn1
InChIKey: WOPDMOVBOFAENA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.51, ALogP 6.34, HBA 3, HBD 1, PSA 65.78, QED 0.41
Compound (SMILES): C=CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: AXRXTPNSCUKDTJ-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.79, ALogP 6.42, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): C#CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: NROKTTFNYHWXMQ-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.78, ALogP 5.87, HBA 3, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ANCMAMDWGUIQTE-PROZZQCMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.76, ALogP 6.68, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OHOIXHWNPWXWAQ-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 16860 nM (pChEMBL 4.769999980926514)
Descriptors: MW 514.79, ALogP 7.07, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZBCLYFLDQQDBLE-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.78, ALogP 6.85, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): C#CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WJRDKCLGVFADJL-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.76, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZWXRKXDTNZNWAV-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.79, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DZZYKCJDLIGXJS-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 549.24, ALogP 7.29, HBA 4, HBD 2, PSA 66.76, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JGXDFWXYEDYNAR-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 34850 nM (pChEMBL 4.460000038146973)
Descriptors: MW 593.69, ALogP 7.45, HBA 4, HBD 2, PSA 66.76, QED 0.15
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCI)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LLCOYELROSHDIP-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 640.69, ALogP 7.49, HBA 4, HBD 2, PSA 66.76, QED 0.11
Compound (SMILES): C=CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JRENORWFQHGEGQ-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 526.8, ALogP 7.24, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): C#CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ODBCWOLAUHFTGZ-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 524.79, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PWHWBHISQZPCOY-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 563.26, ALogP 7.68, HBA 4, HBD 2, PSA 66.76, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OC/C=C\CCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LCJPRTHZHMHCBE-MZOORMOUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 22480 nM (pChEMBL 4.650000095367432)
Descriptors: MW 561.25, ALogP 7.46, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCC#CCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VONPVYODSAGISA-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 559.23, ALogP 7.25, HBA 4, HBD 2, PSA 66.76, QED 0.17
Compound (SMILES): CCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PFSOMHJLZBSMHR-MXMJEZIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 556.87, ALogP 8.24, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCC3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GEJFJWCVMROOKA-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 10020 nM (pChEMBL 5)
Descriptors: MW 568.88, ALogP 8.24, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: LTLLHEBETZDVMB-PROZZQCMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.78, ALogP 6.26, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)(C)C
InChIKey: BQDBEOUKAFSJSA-LREPDPPJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Competitive inhibition of human recombinant DPP4 using AP-pNA as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 579.75, ALogP -1.28, HBA 7, HBD 7, PSA 229.83, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIKey: BCZHYUUOWAVBBX-UYOPETAHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Competitive inhibition of human recombinant DPP4 using AP-pNA as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 3450.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: YWAKQNOYBHASNB-QYEWQHDOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Competitive inhibition of human recombinant DPP4 using AP-pNA as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 4266.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MBDOLMWLFCATLA-QQFCCVJHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Competitive inhibition of human recombinant DPP4 using AP-pNA as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 4297.84
Compound (SMILES): O=C1c2cc(OC[C@@H](O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: SMIHOUHIZOXAND-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): O=C1c2cc(OC[C@H](O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: SMIHOUHIZOXAND-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: KHWVAVCJFBEYSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 452.5, ALogP 5.55, HBA 5, HBD 1, PSA 50.8, QED 0.49