lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(OCC(F)(F)F)nc3)c2c1
InChIKey: YFRNAIDHIGWCBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.37, ALogP 3.49, HBA 4, HBD 2, PSA 76.24, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(C(F)(F)F)nc3)c2c1
InChIKey: PZILLIFSXFWUNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.34, ALogP 3.56, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)c1ccccc1
InChIKey: DAJBUTDDFYLLSS-LLOGBAKRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 557.64, ALogP 5.75, HBA 5, HBD 2, PSA 99.06, QED 0.33
Compound (SMILES): CC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1
InChIKey: SKHDEPMIFJRKAD-GCKHTXQZSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3031.34
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-PKXQUSJVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)(C)C#N
InChIKey: MQLWDLYYNYALHH-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.59, ALogP 4.78, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: BHXUXLQVSXLWEI-UIOOFZCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 561.67, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1
InChIKey: WHRUFVREOVSTHY-NSOVKSMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 589.72, ALogP 6.34, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): C[C@@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-HDBFHEOPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): C[C@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-XATISFHKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): CC(F)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: LWTHIEWNFZTHDQ-ZEQRLZLVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 583.62, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(Cl)Cl)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: SLXORIBUVHTOOX-UPVQGACJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 602.51, ALogP 5.71, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(F)(F)F)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: MRFFFLZDQYKPHZ-GOTSBHOMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 587.59, ALogP 5.47, HBA 5, HBD 2, PSA 99.06, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(C(C)CNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: LCMYACCBBHBOEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.38, ALogP 4.61, HBA 3, HBD 2, PSA 63.35, QED 0.64
Compound (SMILES): CC(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1c[nH]c2ccc(O)cc12
InChIKey: AUYHTGSUOKGCJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.35, ALogP 4.31, HBA 3, HBD 3, PSA 74.35, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(C)c(C(C)CNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: VNBJRDLLCXDMQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.4, ALogP 4.92, HBA 3, HBD 2, PSA 63.35, QED 0.61
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1C(C)CNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: KVRQJGXJKXQRGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 392.38, ALogP 4.61, HBA 3, HBD 3, PSA 74.35, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CCCC1CNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WFOZZHQRAQTUTE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.44, ALogP 4.94, HBA 4, HBD 1, PSA 52.49, QED 0.62
Compound (SMILES): O=C(NCC1CCCc2[nH]c3ccc(O)cc3c21)c1ccc(OC(F)(F)F)cc1
InChIKey: CGQVNMMQSUKPNN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.39, ALogP 4.62, HBA 3, HBD 3, PSA 74.35, QED 0.59
Compound (SMILES): O=C(NCCc1cccc2ccccc12)c1ccc(OC(F)(F)F)cc1
InChIKey: RERDWMTVVMNHIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.35, ALogP 4.71, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C(NCCc1ccnc2ccccc12)c1ccc(OC(F)(F)F)cc1
InChIKey: JMLXBACNOOXDBB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.33, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NCCc1cccc2ccncc12)c1ccc(OC(F)(F)F)cc1
InChIKey: SYLPPTCSDBTVDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 360.33, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NCCN1CCCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIKey: HDFPRHCUOKOHIS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.37, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NCCC1CCCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIKey: FYRPRLROAVQHPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.38, ALogP 4.83, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(NCCn1ccc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIKey: DCRFNJMKGQIJPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.32, ALogP 3.97, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: DVZBJEFEMOMQOZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.37, ALogP 4.72, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): COc1ccc2c(OC)ccc(CCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: CZYMYIMQUWQWIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.4, ALogP 4.73, HBA 4, HBD 1, PSA 56.79, QED 0.6
Compound (SMILES): COc1ccc2nccc(CCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: APUOEYFZAAASNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.36, ALogP 4.11, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1ccc2c(c1)N(CCNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2
InChIKey: TVLUFZDUHDDSIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.39, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2
InChIKey: KWZZMMKLBJJZSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.41, ALogP 4.83, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COc1ccc2ccn(CCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: IRALPQVQROWTDP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.35, ALogP 3.98, HBA 4, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): O=C(NCCc1cccc2ccc(O)cc12)c1ccc(OC(F)(F)F)cc1
InChIKey: MKWIFPFMDGYZEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.35, ALogP 4.42, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): O=C(NCCc1ccc(O)c2ccc(O)cc12)c1ccc(OC(F)(F)F)cc1
InChIKey: LXNUJHCVLGLBLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.35, ALogP 4.12, HBA 4, HBD 3, PSA 78.79, QED 0.61
Compound (SMILES): O=C(NCCc1ccnc2ccc(O)cc12)c1ccc(OC(F)(F)F)cc1
InChIKey: RNCMZMWOGGYFSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 376.33, ALogP 3.81, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): O=C(NCCN1CCCc2ccc(O)cc21)c1ccc(OC(F)(F)F)cc1
InChIKey: MKVINKFSJSMUIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.37, ALogP 3.47, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): O=C(NCCC1CCCc2ccc(O)cc21)c1ccc(OC(F)(F)F)cc1
InChIKey: KSORVZSXHHITEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 379.38, ALogP 4.53, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COc1ccc2cccc(CC(C)NC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: PUPLVWCDZZBSKT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.4, ALogP 5.11, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): COc1ccc2nccc(CC(C)NC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: FNTUCRWCHOTXSC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 4.5, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(Cc1cccc2ccc(O)cc12)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: PZFVQPWCIVVTNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.37, ALogP 4.81, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CC(Cc1ccnc2ccc(O)cc12)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QDMYIDQIFWFEIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.36, ALogP 4.2, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: OTBNRWGTJUMXPA-KPKJPENVSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 331.37, ALogP 3.13, HBA 5, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1
InChIKey: WMOKBKUDIRNAKD-XYOKQWHBSA-N
Target: PTPsigma-(Brain) (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM81
Assay: Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using DiFMUP as substrate after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.27, ALogP 1.36, HBA 4, HBD 3, PSA 100.43, QED 0.59
Compound (SMILES): CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O
InChIKey: NWWCIQHTBBPQIX-OZQNAZOOSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 432.89, ALogP 4.38, HBA 6, HBD 2, PSA 99.43, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccccc3C)=NC2=O)ccc1O
InChIKey: XRSBJERFRJRTCO-YBEGLDIGSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 340.4, ALogP 3.79, HBA 5, HBD 2, PSA 70.92, QED 0.83
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIKey: SKNKQCUDNWAXHL-LDADJPATSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1
InChIKey: DZTFRDMOGLIUFL-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 401.88, ALogP 4.17, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: GDWOAVFPULCMCY-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc(Nc2nc3ccccc3s2)n1
InChIKey: CSCCBPNUEAMTRJ-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 348.39, ALogP 4.2, HBA 6, HBD 2, PSA 88, QED 0.57
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)ccc1O
InChIKey: RIIJILFPHBZRSL-PBGDOYKQSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 424.51, ALogP 3.91, HBA 7, HBD 2, PSA 98.34, QED 0.57
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(c3cccnc3)=NN12
InChIKey: UXCPOTLZYBYXAI-BWFWVIOXSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 443.44, ALogP 3.71, HBA 7, HBD 2, PSA 132.21, QED 0.59
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O
InChIKey: IBRUAZCIQDEKQL-ACCUITESSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 433.92, ALogP 5.24, HBA 5, HBD 2, PSA 69.27, QED 0.55
Compound (SMILES): O=C(NCCc1ccccc1F)c1ccc(OC(F)(F)F)cc1
InChIKey: DHDBUVNVXPBFCF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 327.28, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC1Oc2ccccc2C=C1/C=c1\sc2nc(/C=C/c3ccccc3)nn2c1=O
InChIKey: RBAQVQAWEZFIHZ-IICJTNPGSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 399.48, ALogP 3.69, HBA 6, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): OCCOc1ccc(C2(c3ccc(OCCO)cc3)CC3CCC2C3)cc1
InChIKey: OHBQNPOQGFFFTL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 368.47, ALogP 3.53, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)Oc1ccc(OCc2nc3ccccc3s2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: QEMXDVXCXYHUBA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 547.68, ALogP 7.99, HBA 6, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): Oc1ccc(C2(c3ccc(OCc4ccc5ccccc5n4)cc3)CC3CCC2C3)cc1
InChIKey: WEASJDHFFGWSTR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.54, ALogP 6.63, HBA 3, HBD 1, PSA 42.35, QED 0.39
Compound (SMILES): c1ccc2nc(COc3ccc(C4(c5ccc(OCc6ccc7ccccc7n6)cc5)CC5CCC4C5)cc3)ccc2c1
InChIKey: YOFYJFMBGPDKSE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.71, ALogP 9.05, HBA 4, HBD 0, PSA 44.24, QED 0.19
Compound (SMILES): COC(=O)COc1ccc(C2(c3ccc(OCc4ccc5ccccc5n4)cc3)CC3CCC2C3)cc1
InChIKey: GSWZKDWPHWGKEP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 493.6, ALogP 6.47, HBA 5, HBD 0, PSA 57.65, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(C2(c3ccc(OCc4ccc5ccccc5n4)cc3)CC3CCC2C3)cc1
InChIKey: KXWOKFUMDJXHMW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.58, ALogP 6.38, HBA 4, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Oc1ccc(O)c(C2(c3ccccc3)CC3CCC2C3)c1
InChIKey: RBURFIVZIQBDSJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 280.37, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): Oc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: ZKLNDDMIESNWFZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 421.54, ALogP 6.63, HBA 3, HBD 1, PSA 42.35, QED 0.39
Compound (SMILES): COC(=O)COc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: WHIXYYYKGHZUMH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.6, ALogP 6.47, HBA 5, HBD 0, PSA 57.65, QED 0.26
Compound (SMILES): COC(=O)COc1ccc(OCc2ccc3ccccc3n2)c(C2(c3ccccc3)CC3CCC2C3)c1
InChIKey: ZSBVABJOTDIDMD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 493.6, ALogP 6.47, HBA 5, HBD 0, PSA 57.65, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: HRALKNODRGSHFB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.58, ALogP 6.38, HBA 4, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(OCc2ccc3ccccc3n2)c(C2(c3ccccc3)CC3CCC2C3)c1
InChIKey: SDURWUKNMQDZRU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 3155 nM (pChEMBL 5.5)
Descriptors: MW 479.58, ALogP 6.38, HBA 4, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): CCOC(=O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: YWZBJSJEZNBGKR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 535.68, ALogP 7.64, HBA 5, HBD 0, PSA 57.65, QED 0.15
Compound (SMILES): O=C(O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: ZLHPHZONDXHCJD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.63, ALogP 7.16, HBA 4, HBD 1, PSA 68.65, QED 0.23
Compound (SMILES): COc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: QGHRRAUOWCUTHN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.57, ALogP 6.93, HBA 3, HBD 0, PSA 31.35, QED 0.33
Compound (SMILES): CCCCOc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: NNPMSCVMIMGKKI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.65, ALogP 8.1, HBA 3, HBD 0, PSA 31.35, QED 0.23
Compound (SMILES): c1ccc(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)CC3CCC2C3)cc1
InChIKey: KEMURRNQFBYUMM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 511.67, ALogP 8.5, HBA 3, HBD 0, PSA 31.35, QED 0.21
Compound (SMILES): CN(C)CCOc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: HAUAHRQJADCDGH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.66, ALogP 6.86, HBA 4, HBD 0, PSA 34.59, QED 0.26
Compound (SMILES): CS(=O)(=O)CCOc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: KTRGTRZEBFKKCE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 527.69, ALogP 6.34, HBA 5, HBD 0, PSA 65.49, QED 0.25
Compound (SMILES): c1ccc(C2(c3cc(OCc4ccc5ccccc5n4)ccc3OCc3ccccn3)CC3CCC2C3)cc1
InChIKey: WTKYJKODJINXQP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 512.65, ALogP 7.89, HBA 4, HBD 0, PSA 44.24, QED 0.21
Compound (SMILES): c1ccc(C2(c3cc(OCc4ccccn4)ccc3OCc3ccccn3)CC3CCC2C3)cc1
InChIKey: LUARNMFSOWKTRC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 462.59, ALogP 6.74, HBA 4, HBD 0, PSA 44.24, QED 0.29
Compound (SMILES): c1ccc(C2(c3cc(OCc4cccnc4)ccc3OCc3ccccn3)CC3CCC2C3)cc1
InChIKey: LPDNMRIPIJWANU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 462.59, ALogP 6.74, HBA 4, HBD 0, PSA 44.24, QED 0.29
Compound (SMILES): O=C(Nc1cccnc1)Oc1ccc(OCc2ccccn2)c(C2(c3ccccc3)CC3CCC2C3)c1
InChIKey: DLBDVSDBHOGIFN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 491.59, ALogP 6.77, HBA 5, HBD 1, PSA 73.34, QED 0.31
Compound (SMILES): c1ccc(C2(c3cc(OCc4ccc5occc5n4)ccc3OCc3ccccn3)CC3CCC2C3)cc1
InChIKey: IWUOFMYZOVXXEI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 502.61, ALogP 7.49, HBA 5, HBD 0, PSA 57.38, QED 0.22
Compound (SMILES): c1ccc(C2(c3cc(OCc4nc5ccccc5s4)ccc3OCc3ccccn3)CC3CCC2C3)cc1
InChIKey: INNLZVFHGUEXLQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 518.68, ALogP 7.96, HBA 5, HBD 0, PSA 44.24, QED 0.21
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: HTVMFNNDIAJZQI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 463.58, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.3
Compound (SMILES): O=C(O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: FDLRMQHFINNPIT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 449.55, ALogP 6.62, HBA 3, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): Oc1cc(OCc2ccc3ccccc3n2)ccc1C1(c2ccccc2)CC2CCC1C2
InChIKey: KNYWUTUCLAODJW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.54, ALogP 6.63, HBA 3, HBD 1, PSA 42.35, QED 0.39
Compound (SMILES): COC(=O)COc1cc(OCc2ccc3ccccc3n2)ccc1C1(c2ccccc2)CC2CCC1C2
InChIKey: KSMDTIMUUSFGOY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 493.6, ALogP 6.47, HBA 5, HBD 0, PSA 57.65, QED 0.26
Compound (SMILES): O=C(O)COc1cc(OCc2ccc3ccccc3n2)ccc1C1(c2ccccc2)CC2CCC1C2
InChIKey: AKXATPTVPYMXHY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 3595 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.58, ALogP 6.38, HBA 4, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Oc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCC1
InChIKey: DGXXGWASHIYGSF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.5, ALogP 6.38, HBA 3, HBD 1, PSA 42.35, QED 0.43
Compound (SMILES): COC(=O)COc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCC1
InChIKey: KCUSFILWLYWKBH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 467.57, ALogP 6.23, HBA 5, HBD 0, PSA 57.65, QED 0.29
Compound (SMILES): c1ccc(C2(c3cc(OCc4ccc5ccccc5n4)ccc3OCc3ccc4ccccc4n3)CCCC2)cc1
InChIKey: RKUOABUSZKUFAQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 536.68, ALogP 8.8, HBA 4, HBD 0, PSA 44.24, QED 0.19
Compound (SMILES): C1=CC(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)CCCC2)=CNC1
InChIKey: CDYBFEFHJFDEGA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.63, ALogP 7.1, HBA 4, HBD 1, PSA 43.38, QED 0.29
Compound (SMILES): O=C(Nc1cccnc1)Oc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCC1
InChIKey: PHLJRXSRBQMUBL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.61, ALogP 7.68, HBA 5, HBD 1, PSA 73.34, QED 0.24
Compound (SMILES): COC(=O)COc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCCC1
InChIKey: ZMDNOSKCNYLSTL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 481.59, ALogP 6.62, HBA 5, HBD 0, PSA 57.65, QED 0.26
Compound (SMILES): c1ccc(C2(c3cc(OCc4ccc5ccccc5n4)ccc3OCc3ccc4ccccc4n3)CCCCC2)cc1
InChIKey: SOHILOPVOJMYPW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 550.7, ALogP 9.19, HBA 4, HBD 0, PSA 44.24, QED 0.19
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: ZGCPJKJWPQSVFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccncc3)CC2)CC1
InChIKey: SFGOPQWPBVPWRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: OYJCCUUCPLNDIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.68, ALogP 6.53, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): Cc1cccnc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: KFPNMAHHOBQVHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 469.63, ALogP 5.08, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)cncc2Cl)CC1
InChIKey: NEWOCKYIUSCKBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.5, ALogP 6.08, HBA 5, HBD 0, PSA 52.57, QED 0.41
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)c[n+]([O-])cc2Cl)CC1
InChIKey: HGTYPLBMQNPFRJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.5, ALogP 5.32, HBA 5, HBD 0, PSA 66.62, QED 0.32
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccn3)CC2)CC1
InChIKey: QLHFHZYYINJDOP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: HTTJCVMWSJWZID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 483.66, ALogP 5.39, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): Cc1nc(CN(c2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)cc[n+]([O-])c4C)CC3)CC2)cs1
InChIKey: DNXMKFAIRKHJIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 533.74, ALogP 4.87, HBA 6, HBD 0, PSA 66.62, QED 0.33
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: DDVVRHNNOPQPGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZWVZORIKUNOTCS-OAQYLSRUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: In vitro inhibitory concentration against IGF-1R kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Cl)cc[nH]c3=O)nc12
InChIKey: GLISBSFAODYFPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.96, ALogP 3.1, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1Cl
InChIKey: BYELYIDXPPVKAW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 481.99, ALogP 3.59, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Br)cc[nH]c3=O)nc12
InChIKey: FAQGLJKGDVZPDX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.41, ALogP 3.21, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1Br
InChIKey: SHPXQHPAJZUZSQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 526.44, ALogP 3.7, HBA 7, HBD 3, PSA 103.86, QED 0.34
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C)cn4)cc[nH]c3=O)nc12
InChIKey: AYBRPNRWSDGUIP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.52, ALogP 2.45, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: XPTGLYUBKGLQML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.54, ALogP 2.93, HBA 7, HBD 3, PSA 103.86, QED 0.4
Compound (SMILES): COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: ATQHXGKVDGVPFR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 477.57, ALogP 2.56, HBA 8, HBD 3, PSA 113.09, QED 0.34
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C(C)C)cn4)cc[nH]c3=O)nc12
InChIKey: UGNWYKNPWHBPKN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.57, ALogP 3.5, HBA 7, HBD 3, PSA 103.86, QED 0.39
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(CCF)c4Cl)cc[nH]c3=O)nc12
InChIKey: BMDWGBKTVZKYCM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.98, ALogP 3.54, HBA 7, HBD 3, PSA 103.86, QED 0.34
Compound (SMILES): COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1Cl
InChIKey: FEPRJDAIWVLTCT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.01, ALogP 3.21, HBA 8, HBD 3, PSA 113.09, QED 0.32
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C(C)C)c4Cl)cc[nH]c3=O)nc12
InChIKey: DBKSOXVFBQNWCY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 496.02, ALogP 4.15, HBA 7, HBD 3, PSA 103.86, QED 0.36
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4nc(C)n(C)c4Cl)cc[nH]c3=O)nc12
InChIKey: DNHLOFVZTCJBGL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 481.99, ALogP 3.41, HBA 7, HBD 3, PSA 103.86, QED 0.39
Compound (SMILES): C#Cc1c(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)ncn1CC
InChIKey: NUTQCENVKDJPDR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 471.57, ALogP 2.92, HBA 7, HBD 3, PSA 103.86, QED 0.36
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4nc(Cl)n(C)c4Cl)cc[nH]c3=O)nc12
InChIKey: LZGJJVGDHDDRLZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.41, ALogP 3.76, HBA 7, HBD 3, PSA 103.86, QED 0.37
Compound (SMILES): Cc1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: KPOGZXKEKLWFOS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.52, ALogP 2.68, HBA 7, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C#N)cn4)cc[nH]c3=O)nc12
InChIKey: AIDPYGNJDVIIOF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 444.5, ALogP 2.24, HBA 8, HBD 3, PSA 127.65, QED 0.42
Compound (SMILES): CCOC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: MNPVUTOYVMQGTP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.55, ALogP 2.55, HBA 9, HBD 3, PSA 130.16, QED 0.32
Compound (SMILES): COC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: WWLSTXMASOHINF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 477.53, ALogP 2.16, HBA 9, HBD 3, PSA 130.16, QED 0.35
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cccn4)cc[nH]c3=O)nc12
InChIKey: GVSKDJITGDDWPR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.49, ALogP 2.37, HBA 7, HBD 3, PSA 103.86, QED 0.44