lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cc2ccccc2N)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: ACXODBAODQZCHM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.84, ALogP 3.99, HBA 5, HBD 1, PSA 85.77, QED 0.54
Compound (SMILES): Cc1c(Cc2cccc(N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: RSMXRBHNKITPCM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.84, ALogP 3.99, HBA 5, HBD 1, PSA 85.77, QED 0.54
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: BQGFHEJQRYKXIY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.92, ALogP 3.02, HBA 6, HBD 2, PSA 131.94, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: NRWASCVTZULAQF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin) after 90 mins by TR-FRET/IMAP fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.94, ALogP 3.28, HBA 6, HBD 2, PSA 117.95, QED 0.52
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: NISGOINEQGAHOU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.97, ALogP 3.62, HBA 6, HBD 1, PSA 109.16, QED 0.53
Compound (SMILES): Cc1c(Cc2cccc(NC(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: CFOIDJZBUPNXCH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.91, ALogP 4.5, HBA 5, HBD 1, PSA 92.09, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(C)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: BFINVINUTSJJDU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.93, ALogP 3.78, HBA 6, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: ZRGDMPGCJVIALY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.95, ALogP 4.17, HBA 6, HBD 1, PSA 105.92, QED 0.53
Compound (SMILES): CONS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: MOBJWMLIEWEQFK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 495.94, ALogP 3.21, HBA 7, HBD 2, PSA 127.18, QED 0.38
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCC(F)(F)F)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: LWCIFTBBROCMKF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 547.94, ALogP 4.21, HBA 6, HBD 2, PSA 117.95, QED 0.43
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCCN)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.Cl
InChIKey: IWLPRALMAZXACX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.98, ALogP 2.61, HBA 7, HBD 3, PSA 143.97, QED 0.4
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: GHJMMQHQACPFBT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.98, ALogP 3.57, HBA 7, HBD 2, PSA 141.74, QED 0.34
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: FDGNZRIUKVKUPL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.97, ALogP 2.64, HBA 7, HBD 3, PSA 138.18, QED 0.4
Compound (SMILES): COCCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: YFTFYHQYNHSUKH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524, ALogP 3.3, HBA 7, HBD 2, PSA 127.18, QED 0.33
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)N3CCN(C)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: XRTVFJCRUVMBFK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 549.05, ALogP 3.31, HBA 7, HBD 1, PSA 112.4, QED 0.47
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIKey: WBARVJREQICCOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 30 mins followed by NADPH addition measured after 5 mins by LC/MS/MS analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 467.45, ALogP 2.65, HBA 6, HBD 2, PSA 131.94, QED 0.55
Compound (SMILES): c1ccc(Nc2ccc(Oc3nccnc3N3CCOCC3)cc2)nc1
InChIKey: VGCLMLVSRISONU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.39, ALogP 3.24, HBA 7, HBD 1, PSA 72.4, QED 0.76
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: HIGAAWXTGFRHCE-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.68, ALogP 4.01, HBA 7, HBD 1, PSA 88.15, QED 0.46
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OC[C@@H](O)CO)cccc21
InChIKey: ZEMNZDISTRWQKY-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2cc(Cc3nnn[nH]3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: FEOSKVNHDZDGCV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.46, ALogP 3.23, HBA 6, HBD 3, PSA 136.03, QED 0.6
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(S(N)(=O)=O)cc2C2=CCCCC2)n1
InChIKey: OPOGKQJPRMZSCG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 371.42, ALogP 2.14, HBA 5, HBD 3, PSA 141.73, QED 0.75
Compound (SMILES): CC1(C)CC=C(c2cc(C(N)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SVIAQZKBNGIKHO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 363.42, ALogP 3.23, HBA 4, HBD 3, PSA 124.66, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: DDWDFHLQVFUKSL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 391.48, ALogP 3.83, HBA 4, HBD 2, PSA 101.88, QED 0.83
Compound (SMILES): CC1(C)CC=C(c2cc(C(=O)O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: MQEMXHCRAIJXMN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 364.41, ALogP 3.83, HBA 4, HBD 3, PSA 118.87, QED 0.76
Compound (SMILES): CC(O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: WQWLEPCFOSTENN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.45, ALogP 4.18, HBA 4, HBD 3, PSA 101.8, QED 0.76
Compound (SMILES): CC1(C)CC=C(c2cc(S(C)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: HAIHHSHDCGPWPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.49, ALogP 3.53, HBA 5, HBD 2, PSA 115.71, QED 0.82
Compound (SMILES): CC1(C)CC=C(c2cc(S(N)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: YPDNVRDMMKZNIG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 399.48, ALogP 2.77, HBA 5, HBD 3, PSA 141.73, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1
InChIKey: WVMMRGLYZXMLHY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.51, ALogP 2.51, HBA 6, HBD 2, PSA 128.18, QED 0.73
Compound (SMILES): CC1(C)CC=C(c2cc(-c3nnn[nH]3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: OIJRPVIIHWYZLG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 388.44, ALogP 3.31, HBA 6, HBD 3, PSA 136.03, QED 0.63
Compound (SMILES): CC(C)(O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1
InChIKey: DFIDHIDWEMCQMU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 364.45, ALogP 3.8, HBA 4, HBD 3, PSA 101.8, QED 0.75
Compound (SMILES): CC1(C)CC=C(c2cc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: YXGAVVOMJBANIK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.53, ALogP 3.17, HBA 5, HBD 4, PSA 130.9, QED 0.47
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCO)cc2C2=CCCCC2)n1
InChIKey: TUFVFYQJYMMHMV-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.4, ALogP 3.03, HBA 4, HBD 3, PSA 101.8, QED 0.78
Compound (SMILES): CC1(C)CC=C(c2cc(CCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: JMFAMIHAUCISAL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.45, ALogP 3.66, HBA 4, HBD 3, PSA 101.8, QED 0.75
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: UURBEBBVEFUFRK-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.5, ALogP 3.37, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC1(C)CC=C(c2cc(CCS(N)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: CIFWZFDGZATBPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.53, ALogP 2.96, HBA 5, HBD 3, PSA 141.73, QED 0.65
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)NN)cc2C2=CCCCC2)n1
InChIKey: PRRWUAMNQXQYPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 414.49, ALogP 1.83, HBA 6, HBD 4, PSA 153.76, QED 0.4
Compound (SMILES): CC1(C)CC=C(c2cc(CCS(=O)(=O)NN)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: XWZKTFBMSYDUDF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 442.55, ALogP 2.46, HBA 6, HBD 4, PSA 153.76, QED 0.38
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1
InChIKey: FGFCWZPEWPVGHY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 uL of compound (in 4% DMSO) were mixed with 2 uL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 uL of 1540 uM peptide in assay buffer. The kinase reaction was initiated by adding 1 Î¼L of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 uM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 uL of 50 mM EDTA (ethylenediaminetetraacetic acid) before the start of the reaction.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.57, ALogP 2.7, HBA 6, HBD 2, PSA 128.18, QED 0.64
Compound (SMILES): Cn1nnc2ccccc21
InChIKey: HXQHRUJXQJEGER-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 3900000 nM (pChEMBL 2.4100000858306885)
Descriptors: MW 133.15, ALogP 0.97, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)c1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1
InChIKey: GNUADQAMBDJORV-ROJLCIKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP NFEV and APP K612V mutant assessed as generation of EV40/EV42 by electrochemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.72, ALogP 6.76, HBA 6, HBD 3, PSA 117.2, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](O)c1cccc(NC(=O)c2cccc3ccccc23)c1
InChIKey: QHHKHVDYLSMOOG-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP NFEV and APP K612V mutant assessed as generation of EV40/EV42 by electrochemiluminescence assay
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 496.61, ALogP 6.56, HBA 4, HBD 2, PSA 78.87, QED 0.3
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1C1CCN(Cc2ccccc2)CC1
InChIKey: HUUATXMEAHBUNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 389.33
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1C1CCN(Cc2ccccc2)CC1
InChIKey: HYQXXJPDFKHWQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 405.79
Compound (SMILES): COc1cc2[se]n(C3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: CARGOAUUVUJCKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 431.39
Compound (SMILES): O=c1c2ccccc2[se]n1CC1CCN(Cc2ccccc2)CC1
InChIKey: WGQDDYQZJZACBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.37
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1CC1CCN(Cc2ccccc2)CC1
InChIKey: GPRWLUZMXKEZMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 403.36
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1CC1CCN(Cc2ccccc2)CC1
InChIKey: UAHJECNKOCTDNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.81
Compound (SMILES): COc1cc2[se]n(CC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: OHEZDVOIDWZWQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 4231 nM (pChEMBL 5.369999885559082)
Descriptors: MW 445.42
Compound (SMILES): O=c1c2ccccc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: WYBSTHYTYQKMRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.4
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: HEJCLDPZAASSHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 417.39
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: XURGOXPTELPZET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 433.84
Compound (SMILES): COc1cc2[se]n(CCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: PGBBHNPZVCTISZ-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 459.45
Compound (SMILES): COc1cc2[se]n(CCCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: SPTPBOSWJWYELM-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 = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.48
Compound (SMILES): COc1cc2[se]n(CCCCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: XATRWWMRLDBURC-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 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 487.5
Compound (SMILES): COc1cc2c(cc1OC)[Se](=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: ISDBEASSBDUORE-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 = 1362 nM (pChEMBL 5.869999885559082)
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), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
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), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
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), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
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), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
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), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1188.36
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(N)nc1C3
InChIKey: LISKUWZQFNWZBE-LRXVAGHRSA-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 DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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: 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 = 0.61 nM (pChEMBL 9.210000038146973)
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: 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 = 3.3 nM (pChEMBL 8.479999542236328)
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: 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 DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: 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 DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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: 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 = 1.3 nM (pChEMBL 8.890000343322754)
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 FMS in mouse BMDM cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
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: 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 = 520 nM (pChEMBL 6.28000020980835)
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), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: 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 = 1900 nM (pChEMBL 5.71999979019165)
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 FMS in mouse BMDM cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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), 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 = 8.7 nM (pChEMBL 8.0600004196167)
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), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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 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 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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.5, ALogP 4.75, HBA 5, HBD 2, PSA 79.9, QED 0.5
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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.61, ALogP 6.21, HBA 4, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): CN(CCCCCCCCCCCCN=C=S)Cc1ccccc1
InChIKey: TVPIXUFRDBHTPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive 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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.58, ALogP 6.12, HBA 3, HBD 0, PSA 15.6, QED 0.22
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation counting
Measurement: Ki = 8520 nM (pChEMBL 5.070000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation counting
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation counting
Measurement: Ki = 14180 nM (pChEMBL 4.849999904632568)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 959.13, ALogP 4.65, HBA 15, HBD 5, PSA 226.86, QED 0.08
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H]2CCC[C@]1(c1cccc(O)c1)C2.Cl
InChIKey: OQLWTYUBRVBKAG-JJXQBOQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 160.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 349.52, ALogP 5.16, HBA 2, HBD 1, PSA 23.47, QED 0.81
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 50 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
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 150 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
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 50 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of S1P4 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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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 ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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 ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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 ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.62, ALogP 5.28, HBA 6, HBD 2, PSA 83.14, QED 0.34
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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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 full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.47, ALogP 5.1, HBA 4, HBD 1, PSA 54.88, QED 0.54
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-40 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.58, ALogP 6.2, HBA 6, HBD 1, PSA 45.98, QED 0.39