lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: WJBWDHCGIKSMMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.56, ALogP 3.57, HBA 5, HBD 2, PSA 113.55, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/C#N)s1)n2CCC(N)=O
InChIKey: OAECTEGCLUMMAV-VMPITWQZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.57, ALogP 3.46, HBA 6, HBD 2, PSA 137.34, QED 0.38
Compound (SMILES): COC(=O)/C=C/c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: TXZJMLIZASNMPH-JLHYYAGUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.59, ALogP 3.11, HBA 7, HBD 2, PSA 139.85, QED 0.27
Compound (SMILES): C#CCN1C=NC(c2ccc(O)cc2Cl)C1c1ccc(O)cc1Cl
InChIKey: WOXKYLUKPGPICT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of ERalpha in human MCF7-2a cells assessed as luciferase reporter gene expression
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.23, ALogP 4.16, HBA 4, HBD 2, PSA 56.06, QED 0.81
Compound (SMILES): Cc1cccc(C#Cc2ccc(OCC(=O)O)cc2)c1
InChIKey: CLDOTHXXYBNNKJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 266.3, ALogP 2.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(C#Cc2cccc(O)c2)cc1
InChIKey: MFSMEFNALMDPLY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 268.27, ALogP 2.26, HBA 3, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)cc1
InChIKey: ZOWBFTGCXGCEGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 250.3, ALogP 3.1, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Nc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: RINWVDIGOJGYFE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.31, ALogP 2.69, HBA 2, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccc(CO)c2)cc1
InChIKey: HRFDZRWXIHQQGS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.32, ALogP 2.6, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nc(-n2nc(C)cc2C)n1
InChIKey: OPNAWTWHKNBYIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 307.36, ALogP 2.9, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): CC(=O)Nc1cc(-c2cccnc2)nc(-n2nc(C)cc2C)n1
InChIKey: LTWAUSKVHLPSOA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.35, ALogP 2.3, HBA 6, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2ccncc2)nc(-n2nc(C)cc2C)n1
InChIKey: KUMYJQZMYWIEHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.35, ALogP 2.3, HBA 6, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: QTJDEJXKPAATAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1F
InChIKey: MHSIRMSFRHMBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCCC1CCCCC1
InChIKey: WKXIZVSDLMORMY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 319.45, ALogP 2.73, HBA 3, HBD 4, PSA 93.66, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PMBFDMIMPGLUBI-BDKUGTEVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in CHO cells
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3447.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: RMEGNLGKDABGII-VGRDSOSGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in CHO cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3446.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MPDHKCCXYPNZRH-PLBPPWJTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in CHO cells
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 3539.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZUTBGXOOYSSRBU-XMVIYFJXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in CHO cells
Measurement: IC50 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 3461.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: OGMRMKHIIIHCJS-USUATIKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in CHO cells
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 3372.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MITKXBCMIRKGAI-WYFSMUMTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in CHO cells
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 3405.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OAZDXEPAWVSOPF-DPJLHAISSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in CHO cells
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 3405.62
Compound (SMILES): CS(=O)(=O)Oc1ccc(CCCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: IXWNDVRUEDVCRD-RHNCMZPLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by transactivation assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.47, ALogP 2.59, HBA 6, HBD 1, PSA 99.13, QED 0.51
Compound (SMILES): CS(=O)(=O)Oc1ccc(CCCCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: BZGGPIUEBLFMLY-UWUNEBHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by transactivation assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.49, ALogP 2.98, HBA 6, HBD 1, PSA 99.13, QED 0.48
Compound (SMILES): COc1ccc(CCCN2CCC(N(CCc3ccc(Cl)cc3)C(=O)c3ccccc3)CC2)cc1
InChIKey: FEIPOPDWQMTEKS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.08, ALogP 6.13, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): O=C(Cc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIKey: ICYJEHBOJRXGOQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 553.07, ALogP 6.75, HBA 3, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccccc2Cl)[nH]1
InChIKey: JAZNFFSWTRMVTO-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.01, ALogP 4.77, HBA 4, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(F)cc2)[nH]1
InChIKey: YYZOAJKFLKRZAZ-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.55, ALogP 4.25, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: VFWKZLPTQCSNKW-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.66, ALogP 5.78, HBA 4, HBD 2, PSA 78.09, QED 0.34
Compound (SMILES): CC[S+](CC)CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIKey: DAHOTEDIQMMTIX-UKOKCHKQSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.65, ALogP 3.1, HBA 5, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: VPPWLGZCJWTMGW-CCQIZPNASA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant human F13a-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 581.72, ALogP 3.01, HBA 7, HBD 3, PSA 130.61, QED 0.2
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccccc2)cc1OC
InChIKey: LJYCHSSQDKUHSU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.52, ALogP 3.36, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): Fc1ccc(-c2nn3cc(F)ccc3c2-c2ccncc2)cc1
InChIKey: GUFYXIGRLFFABU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.3, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1cccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c12
InChIKey: VIZCBYUHVQUFPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1ccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2c1
InChIKey: ZJLXFMOCVUROFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: DLJKUEGEDDMTMQ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1cccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn12
InChIKey: TULDMBUASKXWQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Fc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccncc2)cc1
InChIKey: ORVXSLITIZZMFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.31, ALogP 5.22, HBA 3, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): CNCc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCOC
InChIKey: RDVRHRQZZGSSBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.45, ALogP 2.92, HBA 6, HBD 2, PSA 91.97, QED 0.59
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CNC3CCCCC3)ccc21
InChIKey: HXYINOMVJJUPIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 445.57, ALogP 4.62, HBA 6, HBD 2, PSA 91.97, QED 0.47
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CNc3ccccc3)ccc21
InChIKey: MQOXVHSANORTIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.52, ALogP 4.81, HBA 6, HBD 2, PSA 91.97, QED 0.37
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN(C)CC3CCCC3)ccc21
InChIKey: CUVHEFLIOFIFMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.59, ALogP 4.82, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: ZYKHMDFAAIQNQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.47, ALogP 3.58, HBA 5, HBD 1, PSA 78.41, QED 0.57
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: GVLDTEKPXVTOGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: ZCFZBUNCKXEBAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: GIWVDIDTRYDGRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 554.04, ALogP 5.93, HBA 5, HBD 2, PSA 73.37, QED 0.39
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: OOUCIUZOGLWLAN-NDDUEHJASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.72, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIKey: CTCKPFXFWVNGLG-HCSJXBKUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.33, ALogP 0.59, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3)s1)n2CCC(N)=O
InChIKey: JEDOYASWEYRMNO-WYMLVPIESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.66, ALogP 5.09, HBA 5, HBD 2, PSA 113.55, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccn3)s1)n2CCC(N)=O
InChIKey: BRNRCSOSJKNQDM-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccnc3)s1)n2CCC(N)=O
InChIKey: XZJFODDAAMKPAO-PKNBQFBNSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): O=Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: HNJARUWHHARXIC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 278.31, ALogP 2.92, HBA 2, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccc([N+](=O)[O-])c2)cc1
InChIKey: WZZRPEXBKOTHTN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 295.29, ALogP 3.01, HBA 3, HBD 1, PSA 80.44, QED 0.53
Compound (SMILES): N#Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: IWAZKURKAZBCSD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 275.31, ALogP 2.98, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): C#Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: PVZMHKBOJLDBNJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 274.32, ALogP 3.08, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: OZCGGOFYFFBYOU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.29, ALogP 4.12, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: UMARYHSQZWNPOL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: XGFRRYAZOMJDQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Activity at adenosine A2A receptor in rat PC12 cells assessed as intracellular cAMP accumulation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.41, ALogP 2.92, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1
InChIKey: TWPKWYDANODGCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 324.34, ALogP 2.01, HBA 7, HBD 2, PSA 105.82, QED 0.76
Compound (SMILES): COCCOc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: LHFROBFAPLSYRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 382.42, ALogP 2.32, HBA 8, HBD 1, PSA 104.05, QED 0.63
Compound (SMILES): COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: CYCJQENBXNRINR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.48, ALogP 1.62, HBA 9, HBD 1, PSA 107.29, QED 0.64
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: JLGPWMZDUCEJTA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.09, ALogP 7.22, HBA 3, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCNCC1
InChIKey: UVDAHQDWBPCRAU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.96, ALogP 4.99, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIKey: IGOIWECYLXGWGI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.95, ALogP 5.75, HBA 3, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1
InChIKey: UGCSUMOERDQTPT-WGSAOQKQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.97, ALogP 5.54, HBA 3, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(C#N)cc2)[nH]1
InChIKey: NECGZTHDEZSWKN-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.57, ALogP 3.99, HBA 5, HBD 2, PSA 101.88, QED 0.55
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(C#N)c2)[nH]1
InChIKey: ZLEQWQDSHAKTHV-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.57, ALogP 3.99, HBA 5, HBD 2, PSA 101.88, QED 0.55
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccccn2)[nH]1
InChIKey: VAUISCYVSBRTQO-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 411.55, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.58
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccsc2)[nH]1
InChIKey: BNJUPIUAVKHJEN-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.59, ALogP 4.18, HBA 5, HBD 2, PSA 78.09, QED 0.57
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccc(F)cc2)cc1OC
InChIKey: QWSXRCNRONNHQX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 418.51, ALogP 3.5, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccc(F)c(F)c2)cc1OC
InChIKey: WFOCTQOYUGMQEA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.5, ALogP 3.64, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCC(C)C)Cc2cccs2)cc1OC
InChIKey: DCZWPAABVCOXOF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 406.55, ALogP 3.42, HBA 6, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC
InChIKey: SULDHGUMUNQJLE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.54, ALogP 3.9, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: LQQPWBQKAOPXPO-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): Fc1ccc(-c2nn3cc(Cl)ccc3c2-c2ccncc2)cc1
InChIKey: LPZJIMZWMCUUIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.76, ALogP 4.86, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): Fc1ccc(-c2nn3c(Cl)cccc3c2-c2ccncc2)cc1
InChIKey: DFHONGUGPWFSRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.76, ALogP 4.86, HBA 3, HBD 0, PSA 30.19, QED 0.49
Compound (SMILES): Fc1ccc(-c2nn3c(OC4CCCC4)cccc3c2-c2ccncc2)cc1
InChIKey: MNPBHRLZOFHULS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.43, ALogP 5.52, HBA 4, HBD 0, PSA 39.42, QED 0.47
Compound (SMILES): CCOc1cccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn12
InChIKey: JMOUGAPUFGPCPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.37, ALogP 4.6, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CNCCOC)ccc21
InChIKey: DJTISDBBSCGIQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 421.5, ALogP 2.93, HBA 7, HBD 2, PSA 101.2, QED 0.46
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN3CCOCC3)ccc21
InChIKey: LGQUWKBIRGAQHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.51, ALogP 3.03, HBA 7, HBD 1, PSA 92.41, QED 0.55
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C(F)(F)F)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: FPSXPFZKLNQOGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 6.11, HBA 5, HBD 1, PSA 59.39, QED 0.36
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(Cl)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: JKEHVXNEDZWUQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469.03, ALogP 5.74, HBA 5, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): NC(=O)OCCN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: RMXFQZCSLVEMPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.48, ALogP 1.53, HBA 6, HBD 2, PSA 96.59, QED 0.81
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(NCc3ccccc3)ncc12
InChIKey: PJMNNEYQWXCLAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(N)ncc12
InChIKey: FDTKEAYRLULHPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 1.68, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(NCCc3ccncc3)ncc12
InChIKey: HWPQPWKOTZIMLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.4, ALogP 3.15, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(NCCCN3CCOCC3)ncc12
InChIKey: IFOFHKDVJCOAMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 2.23, HBA 7, HBD 1, PSA 67.58, QED 0.69
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccncc3)s1)n2CCC(N)=O
InChIKey: LOVYOVWDBZNEMK-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): COc1ccccc1/C=C/c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: BZRXHTKYDDKURR-WYMLVPIESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): COc1cccc(/C=C/c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)c1
InChIKey: XNWNYOMMFGHUSP-ACCUITESSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)cc1
InChIKey: WZSMWQDFBNKCKK-GXDHUFHOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3C(F)(F)F)s1)n2CCC(N)=O
InChIKey: NJRJGBUJDGGQDQ-ACCUITESSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(C(F)(F)F)c3)s1)n2CCC(N)=O
InChIKey: NXQLBKKBIAWXOK-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(C(F)(F)F)cc3)s1)n2CCC(N)=O
InChIKey: CRDKYUCJRCSUIO-UKTHLTGXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3N)s1)n2CCC(N)=O
InChIKey: GGBDCAWRVMVBPG-ACCUITESSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(N)c3)s1)n2CCC(N)=O
InChIKey: XPIBLFKCFTWPNY-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)s1)n2CCC(N)=O
InChIKey: AKGWEJVJZZONQM-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 594.65, ALogP 5, HBA 7, HBD 2, PSA 156.69, QED 0.18
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(O)cc3)s1)n2CCC(N)=O
InChIKey: XXNTWFWDYGENJC-UKTHLTGXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.66, ALogP 4.8, HBA 6, HBD 3, PSA 133.78, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cnccn3)s1)n2CCC(N)=O
InChIKey: HEGINKBXNHNCBA-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.63, ALogP 3.88, HBA 7, HBD 2, PSA 139.33, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O
InChIKey: WJBUFDKGSWMSRI-SDNWHVSQSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.62, ALogP 3.75, HBA 7, HBD 2, PSA 131.37, QED 0.31
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1ccc(C#Cc2ccc(CCC(=O)O)cc2)cc1
InChIKey: MFNCQHMYTOEZSR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1C
InChIKey: UYXPEAIOIMKVOU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 278.35, ALogP 3.72, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): C=C/C=C/c1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1/C=C/C=C
InChIKey: QGJBTFJRLPGVDD-XSIURBDDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.45, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): Cc1cc(C)cc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: POSSKPMUHPYNQG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 278.35, ALogP 3.72, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: IXMNYLMWWGRTJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 352.4, ALogP 2.7, HBA 7, HBD 1, PSA 94.82, QED 0.76
Compound (SMILES): COC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: OIGKTTFTKCPYQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 354.37, ALogP 2.53, HBA 8, HBD 1, PSA 104.05, QED 0.77
Compound (SMILES): CCOC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: LZPFERLGKNQAQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 368.4, ALogP 2.92, HBA 8, HBD 1, PSA 104.05, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2cc(N3CCOCC3)ccn2)nc(-n2nc(C)cc2C)n1
InChIKey: IGPZAROLAAZMAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: CPUAZCHEZPJRLH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)c1
InChIKey: XTLNRTXUFUFOCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.41, ALogP 3.46, HBA 5, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@@H](O)CC1
InChIKey: UGCSUMOERDQTPT-KDURUIRLSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.97, ALogP 5.54, HBA 3, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: CFHZVZBMKAANEF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.01, ALogP 5.93, HBA 4, HBD 0, PSA 38.77, QED 0.48