lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(NC(=O)c4ccccc4)c3)nc2n(C)c1=O
InChIKey: VNMCXVCQRRKBKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.39, ALogP 1.88, HBA 6, HBD 2, PSA 101.78, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)c2)cc1
InChIKey: JJYXEJHZEXKXAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 389.42, ALogP 2.19, HBA 6, HBD 2, PSA 101.78, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)c2)cc1
InChIKey: TWEQWAVQEYBESK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.41, ALogP 1.89, HBA 7, HBD 2, PSA 111.01, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)n(C)c1=O
InChIKey: RPBAHXBCGDMGJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 389.42, ALogP 1.89, HBA 7, HBD 1, PSA 90.92, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)c2)cc1
InChIKey: MTOSPMZJYFQOPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.44, ALogP 2.2, HBA 7, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)c2)cc1
InChIKey: GRTPUUQHPHNCNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.44, ALogP 1.9, HBA 8, HBD 1, PSA 100.15, QED 0.54
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C
InChIKey: XDAWAGMTCJTDDV-BZAFBGKRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 24 hrs by luminescence based assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 427.54, ALogP 5.48, HBA 4, HBD 1, PSA 63.33, QED 0.61
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(C)nc4c3)C[C@@]21C
InChIKey: KDVSANSBFHATHQ-DTBAVYRLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 24 hrs by luminescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.57, ALogP 5.79, HBA 4, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(CC)nc4c3)C[C@@]21C
InChIKey: PBRBWYQRHGSGKO-QDFBQLGHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 24 hrs by luminescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.6, ALogP 6.04, HBA 4, HBD 1, PSA 63.33, QED 0.56
Compound (SMILES): CC#C[C@]1(NC=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(C(F)(F)F)nc4c3)C[C@@]21C
InChIKey: WSGANSMSRKUENH-UFWDGWHQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 24 hrs by luminescence based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 522.57, ALogP 6.25, HBA 4, HBD 1, PSA 72.2, QED 0.38
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(C(F)(F)F)nc4c3)C[C@@]21C
InChIKey: DBWRTNRVJFYFDM-DAUBMODXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 24 hrs by luminescence based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.54, ALogP 6.5, HBA 4, HBD 1, PSA 63.33, QED 0.46
Compound (SMILES): CC#C[C@]1(NC=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C
InChIKey: IXMWYDAQMMZUOZ-DTBAVYRLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 24 hrs by luminescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.57, ALogP 5.24, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1F
InChIKey: WPKXVUVSLAOMDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.47, ALogP 5.02, HBA 5, HBD 2, PSA 69.4, QED 0.57
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cccc(F)c1
InChIKey: XCWIGYLTGDZLOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 383.47, ALogP 5.02, HBA 5, HBD 2, PSA 69.4, QED 0.57
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(F)c(F)c1
InChIKey: AZDBSNVIZXWALH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.46, ALogP 5.16, HBA 5, HBD 2, PSA 69.4, QED 0.55
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(F)cc1F
InChIKey: QUFCVHSAEFLIHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 401.46, ALogP 5.16, HBA 5, HBD 2, PSA 69.4, QED 0.55
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(C(F)(F)F)cc1
InChIKey: VPUIXYNTJOAIDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.47, ALogP 5.9, HBA 5, HBD 2, PSA 69.4, QED 0.46
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1Br
InChIKey: QWHSESLCNQNHOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.37, ALogP 5.65, HBA 5, HBD 2, PSA 69.4, QED 0.47
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cccc(Br)c1
InChIKey: MHWMMARRJHYDIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 444.37, ALogP 5.65, HBA 5, HBD 2, PSA 69.4, QED 0.47
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1Cl
InChIKey: HWYNDBVJBUGWCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.92, ALogP 5.54, HBA 5, HBD 2, PSA 69.4, QED 0.52
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cccc(Cl)c1
InChIKey: HYDSNRZWSIEOJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.92, ALogP 5.54, HBA 5, HBD 2, PSA 69.4, QED 0.52
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)cc1
InChIKey: LLWDAJZZTBLYPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.92, ALogP 5.54, HBA 5, HBD 2, PSA 69.4, QED 0.52
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: YTGQDZXZIKBNRQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.81, ALogP 6.84, HBA 5, HBD 2, PSA 69.4, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1
InChIKey: HCSMRSHIIKPNAK-LSAVBLLPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.66, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1
InChIKey: BLJRIUMEKILZNZ-VJBMBRPKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1 in human MDA-MB-231 cells assessed as cIAP1 degradation after 1 hr by ELISA
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.62, ALogP 2.48, HBA 4, HBD 3, PSA 73.47, QED 0.57
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: GDRKISYBEKBJNO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 402.5, ALogP 3.69, HBA 6, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: UINCAURBECEZLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc(-c3ccc(=O)[nH]n3)cn2)CC1
InChIKey: CXZTWVPHXXMUCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.39, ALogP 2.08, HBA 5, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)n[nH]1
InChIKey: PNDGEZRNHBDFPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.4, ALogP 2.23, HBA 5, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCCC4)CC3)nc2)n[nH]1
InChIKey: JOPFWTSKQSHMGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.43, ALogP 2.62, HBA 5, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)ccc1=O
InChIKey: CRMSINMAJOZLNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.43, ALogP 2.24, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCCC4)CC3)nc2)ccc1=O
InChIKey: HTFPNFFVMNUPNX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 354.45, ALogP 2.63, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): CC(C)n1nc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)ccc1=O
InChIKey: AZFRDBSLRWKFPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 368.48, ALogP 3.28, HBA 6, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)nn1-c1ccccn1
InChIKey: XORDKZQUPKXDPX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.49, ALogP 3.09, HBA 7, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): O=C1CCC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1
InChIKey: UYWAHPMVNASMBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 327.43, ALogP 2.7, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)nc2)=NNC1=O
InChIKey: HAZFQOBHDUWTML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.47, ALogP 2.73, HBA 5, HBD 1, PSA 66.82, QED 0.9
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)c(F)c2)=NNC1=O
InChIKey: YDPKOPVWGHCUAF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.47, ALogP 3.47, HBA 4, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CSSVMZXGVYOUCF-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): C[C@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CSSVMZXGVYOUCF-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cn1c2c(c3ccc(S(=O)(=O)c4ccccc4)cc31)C1CCC(C2)N1
InChIKey: KJKURLQGTARUPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 352.46, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: LKNYHWXHAONTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.46, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CC(C)n1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: LFEAFGOATXWVAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.51, ALogP 4.4, HBA 4, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)ccc31)C1CCC(C2)N1
InChIKey: DCGVXRIATHGRTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 386.9, ALogP 4.01, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: WSRBKUJVSSSBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 420.46, ALogP 4.38, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: MXQRYUKHQQGBEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 436.46, ALogP 4.26, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccccc54)ccc31)C1CCC(C2)N1
InChIKey: UBEQSQLTEHXJHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.5, ALogP 3.72, HBA 5, HBD 1, PSA 56.03, QED 0.57
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4c[nH]c5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: BESNZYMZQGHFDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.5, ALogP 3.84, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIKey: VTQVACSHPOPMES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 391.5, ALogP 3.84, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: MEFVQAOSGXKVKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 serotonin receptor by scintillation proximity assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 408.55, ALogP 4.58, HBA 5, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c2ccccc21
InChIKey: SMBXZRPOITXFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 405.52, ALogP 3.85, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCN(Cc5ccccc5)CC4)ncn3)[nH]c2cc1Cl
InChIKey: RSWAXFJUHZPQHD-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 508.46, ALogP 5.32, HBA 6, HBD 1, PSA 64.18, QED 0.39
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(F)ccc3c2)[C@H]1C(=O)O
InChIKey: NMMLGUQOAAMDIH-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.31, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)ccc3c2)[C@H]1C(=O)O
InChIKey: SIRMMAWSCSENGB-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.22, ALogP 1.55, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O
InChIKey: ZTLAEJCVKCGGDN-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.22, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(-c4ccccc4)ccc3c2)[C@H]1C(=O)O
InChIKey: WMGWFXOUJQIMSL-VQTJNVASSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.42, ALogP 2.46, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)CCc2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: NBUCTWIXCOYPEG-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 356.38, ALogP 1.11, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)ccc2c1
InChIKey: GOFFUPQTVAPLMS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 0.49, HBA 5, HBD 4, PSA 144.24, QED 0.61
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: QRJSONBPAALFIP-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 1, HBA 5, HBD 4, PSA 144.24, QED 0.58
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TVNLKZYBKGEOFT-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 378.38, ALogP 1.04, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(/N=N/c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: OWLCQDZNALVPKV-BQLLGCRXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.38, ALogP 2.05, HBA 6, HBD 3, PSA 131.66, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(CCc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: INAKTDQXBPZAQJ-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 1.42, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Cl)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: IZUWZAUWGBOBHK-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.83, ALogP 2.6, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: HUVFBBHRFWAJAA-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc4ccccc4cc3c2)[C@H]1C(=O)O
InChIKey: HFLLLNMKIQKDKS-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): COCCCNc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: OAGUACDMKFCQII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.67, ALogP 4.44, HBA 8, HBD 1, PSA 95.34, QED 0.43
Compound (SMILES): COCCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: KCFUIARDPPWZRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 501.65, ALogP 4.4, HBA 8, HBD 0, PSA 92.54, QED 0.4
Compound (SMILES): COCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: KCLWHSMQNYGDHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.62, ALogP 4.01, HBA 8, HBD 0, PSA 92.54, QED 0.44
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(OCCCO)c3)ccc2n1CC1CCOCC1
InChIKey: PALXBJLRVCZZDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 487.62, ALogP 3.75, HBA 8, HBD 1, PSA 103.54, QED 0.48
Compound (SMILES): COCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: VDWODMZVUHYEHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.65, ALogP 4.57, HBA 7, HBD 0, PSA 83.31, QED 0.43
Compound (SMILES): CC(=O)NCCCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: VGUGWQIQYFHRIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.73, ALogP 4.84, HBA 7, HBD 1, PSA 103.18, QED 0.37
Compound (SMILES): CC(=O)NCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: BQVOMBBRESRGRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 498.65, ALogP 3.67, HBA 7, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCNCC1
InChIKey: FGXSFAPEIMHFJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 4.45, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C=O)CC1
InChIKey: LFAUVYPVNHRQIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 5623 nM (pChEMBL 5.25)
Descriptors: MW 473.56, ALogP 4.32, HBA 5, HBD 0, PSA 72.27, QED 0.56
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIKey: YSRPUVLRLQPVGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.59, ALogP 4.71, HBA 5, HBD 0, PSA 72.27, QED 0.59
Compound (SMILES): CCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIKey: DBZDXLVCZLZWKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.62, ALogP 5.1, HBA 5, HBD 0, PSA 72.27, QED 0.53
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C(=O)C(F)(F)F)CC1
InChIKey: OMBJIPQFOFIAMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.56, ALogP 5.25, HBA 5, HBD 0, PSA 72.27, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2F)C1)C1CCCCC1
InChIKey: DWCMJOABGJQOPI-HARLFGEKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.61, ALogP 2.62, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(F)c2)C1)C1CCCCC1
InChIKey: FVHUOYRFKRONMN-TZYHBYERSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.61, ALogP 2.62, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCCCC1
InChIKey: IELLGYJMVPHBIT-TZYHBYERSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.61, ALogP 2.62, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C
InChIKey: AYWNCKNJOIZDHZ-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.57, ALogP 2.09, HBA 4, HBD 3, PSA 73.47, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C
InChIKey: UYPSMBAVTSRKEO-HFSMHLIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.61, ALogP 1.96, HBA 5, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C
InChIKey: MAJXWKOVYWMCLN-HFSMHLIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.61, ALogP 1.96, HBA 5, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C
InChIKey: ATHKJBIDRCZNEI-HFSMHLIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.61, ALogP 1.96, HBA 5, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C
InChIKey: NRCKEKHBXPOXNH-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.03, ALogP 2.6, HBA 4, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C
InChIKey: WXJRCVBUKYXHLD-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.48, ALogP 2.71, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C
InChIKey: SDGMUWHPAOSSST-SESVDKBCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.61, ALogP 2.26, HBA 4, HBD 3, PSA 73.47, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(O)cc2)C1)C(C)(C)C
InChIKey: ORLJFZJKOXJMPA-XKGZKEIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.58, ALogP 1.65, HBA 5, HBD 4, PSA 93.7, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1)C(C)(C)C
InChIKey: QAEZJDXRJBVTSY-XKGZKEIXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.58, ALogP 1.86, HBA 6, HBD 3, PSA 116.61, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C
InChIKey: ALFIBOPSIAUNIQ-FFZOFVMBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 470.58, ALogP 2.97, HBA 4, HBD 3, PSA 73.47, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccn2)C1)C(C)(C)C
InChIKey: PVWUDIJTUZCOMT-YTQUADARSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.57, ALogP 1.34, HBA 5, HBD 3, PSA 86.36, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccncc2)C1)C(C)(C)C
InChIKey: QHBDOQQBLXFBQV-YTQUADARSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.57, ALogP 1.34, HBA 5, HBD 3, PSA 86.36, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2c[nH]c3ccccc23)C1)C(C)(C)C
InChIKey: YUXKBKWDURSUJP-LQBOVUBWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.62, ALogP 2.43, HBA 4, HBD 4, PSA 89.26, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1
InChIKey: GBQXNBCXOOCMBG-GILAWRQCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at GST-tagged BIR3 domain of XIAP using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.66, ALogP 2.87, HBA 4, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cn2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: HZPMUTPHALEEEE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 552.44, ALogP 5.14, HBA 6, HBD 3, PSA 134.69, QED 0.28
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)nc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: RSCMJNRGRJPGKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 552.44, ALogP 5.14, HBA 6, HBD 3, PSA 134.69, QED 0.28
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)O)c[nH]c3c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZFLFAKSJIZMXBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 590.49, ALogP 6.22, HBA 5, HBD 4, PSA 137.59, QED 0.15
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(ccn3CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: WPAOLAILIROHNR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 590.49, ALogP 6.16, HBA 6, HBD 3, PSA 126.73, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(c2)OCC3CC(=O)O)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: VAKABXSYVOUWBA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.49, ALogP 6.07, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)O)coc3c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: XVXNUJYPJKAXJS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 591.47, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.17
Compound (SMILES): CCCCNC(=O)c1ccc(Cc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: SEFUUBHRADLDJQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 579.5, ALogP 5.55, HBA 5, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): CCCCNC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: CGTNCTAAYPNSDW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.52, ALogP 6.1, HBA 5, HBD 3, PSA 112.57, QED 0.24
Compound (SMILES): CCCCNC(=O)c1ccc([S+]([O-])c2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: WJLOINQGTFZTCP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.51, ALogP 5.12, HBA 5, HBD 3, PSA 135.63, QED 0.21