lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: WPFRNEQAKJNVPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.41, ALogP 1.83, HBA 9, HBD 2, PSA 103.35, QED 0.7
Compound (SMILES): Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1
InChIKey: GXJJTQDCWLONOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.38, ALogP 1.96, HBA 8, HBD 2, PSA 94.12, QED 0.74
Compound (SMILES): N#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1
InChIKey: QYZYODZZZGIMSS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.74, ALogP 2.51, HBA 7, HBD 2, PSA 105.44, QED 0.77
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1
InChIKey: XDLZXQLBNFDCPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.42, ALogP 1.7, HBA 10, HBD 2, PSA 127.14, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
InChIKey: XCHZMPYWMULFBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 369.43, ALogP 1.37, HBA 10, HBD 3, PSA 119.04, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: OOBFAKQHFQIPMU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.39, ALogP 1.82, HBA 8, HBD 2, PSA 94.12, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIKey: LCUMYQASDKVIPX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.43, ALogP 1.74, HBA 8, HBD 2, PSA 88.13, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: CNWWATUNBGEOQE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.47, ALogP 1.05, HBA 9, HBD 3, PSA 123.22, QED 0.53
Compound (SMILES): Nc1nc(Nc2ccc(C(O)CCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: JNROOHWIIJBSJF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.49, ALogP 2.13, HBA 9, HBD 3, PSA 114.35, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: NIPJQRGYPGKSQY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.47, ALogP 2.09, HBA 9, HBD 2, PSA 103.35, QED 0.56
Compound (SMILES): O=C(CCCCC(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DHBWCHUOTCOQIA-AREMUKBSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor by cell-based assay
Measurement: IC50 = 1371 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.61, ALogP 5.61, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): O=C(Cc1ccc(C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1)c1ccccc1
InChIKey: DTBLEIJDLCGKOO-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.63, ALogP 5.91, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)c1cccc(C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)c1
InChIKey: LXEZEKOGAQWOIY-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 466.63, ALogP 5.91, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): O=C(Cc1cccc(C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)c1)c1ccccc1
InChIKey: QWJNKDQOILOZTF-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 466.63, ALogP 5.91, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccccc3c2=O)c1
InChIKey: DIWJGBFGFDDTTQ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.62, ALogP 6.25, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3ccccc3c2=O)cc1
InChIKey: BAVSXHMXJOQHBA-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 492.62, ALogP 6.25, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)c2)c(=O)c2ccccc21
InChIKey: MXYGHZCYIGWVQN-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505.66, ALogP 6, HBA 4, HBD 1, PSA 54.34, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccccc21
InChIKey: CQWDDWZXIZCQBL-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.66, ALogP 6, HBA 4, HBD 1, PSA 54.34, QED 0.36
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2csc3ccccc3c2=O)c1
InChIKey: NTQJDUGWWDRDKJ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.69, ALogP 6.72, HBA 4, HBD 1, PSA 49.41, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2csc3ccccc3c2=O)cc1
InChIKey: UBIVOHXXYFLEAS-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.69, ALogP 6.72, HBA 4, HBD 1, PSA 49.41, QED 0.33
Compound (SMILES): Cc1nn(-c2cccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)c2)c(=O)c2ccccc12
InChIKey: DVLLTTXAMFTJSO-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 6366 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.65, ALogP 5.49, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccccc12
InChIKey: NOMAJLSWAKZQQU-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 506.65, ALogP 5.49, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-n2cnc3ccccc3c2=O)c1
InChIKey: QWXOALGZSODBIP-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.62, ALogP 5.18, HBA 5, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-n2cnc3ccccc3c2=O)cc1
InChIKey: IVTKUAHJBQCYFZ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.62, ALogP 5.18, HBA 5, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-n2ncc3ccccc3c2=O)cc1
InChIKey: BUJGZRIHAKBHJI-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.62, ALogP 5.18, HBA 5, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): CCc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccccc12
InChIKey: OZGMWZQPDXMETP-WJOKGBTCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.68, ALogP 5.74, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CC(C)c1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccccc12
InChIKey: UCWPSBYOOUABCX-WJOKGBTCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 534.7, ALogP 6.3, HBA 5, HBD 1, PSA 67.23, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-n2nc(C(F)(F)F)c3ccccc3c2=O)cc1
InChIKey: VNLSNQVRNZHOET-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 560.62, ALogP 6.2, HBA 5, HBD 1, PSA 67.23, QED 0.32
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIKey: ZKRWZYLBGGTSEL-OAQYLSRUSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.03, ALogP 6.02, HBA 5, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCN3CCCCC3)cc2)nn1Cc1ccc(Cl)cc1
InChIKey: ZYVKPPAFYWDVQZ-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.03, ALogP 6.02, HBA 5, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIKey: PIBBQKCYYNVLJZ-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 4.96, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2sccc2c1=O
InChIKey: PYMHFJGIXTZSGR-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 411.57, ALogP 4.96, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIKey: VHOMOVHJTOKEFG-IBGZPJMESA-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 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.6, ALogP 4.59, HBA 7, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): COC[C@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIKey: VHOMOVHJTOKEFG-LJQANCHMSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 441.6, ALogP 4.59, HBA 7, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIKey: FOFOCYNVIJYQJC-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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 399.56, ALogP 4.82, HBA 6, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCCC3)cc2)c2sccc2c1=O
InChIKey: YUYZKTMOTGXDDD-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.54, ALogP 4.57, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CCCn1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIKey: QJRXSMGTYOTUTA-QGZVFWFLSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.57, ALogP 4.79, HBA 6, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): CCCn1nc(-c2ccc(OCCCN3CCC(C)CC3)cc2)c2sccc2c1=O
InChIKey: MCSKDBHPCLPXHI-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.6, ALogP 5.04, HBA 6, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccsc23)cc1
InChIKey: NNLRPACXXCLYOO-LJQANCHMSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.06, ALogP 6.08, HBA 6, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): O=c1c2ccsc2c(-c2ccc(OCCCN3CCCCC3)cc2)nn1Cc1ccc(Cl)cc1
InChIKey: MZYLSOJVMAGGLK-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 494.06, ALogP 6.08, HBA 6, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIKey: CWDYYODRDVPEOW-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIKey: QVUQXLNBQGFHKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(C)C(=O)C3CCCC23)cc1
InChIKey: GKEPUTPZCYQUOQ-PBPGXSGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): CN1N=C(c2ccc(OCCCN3CCCCC3)cc2)C2CCCC2C1=O
InChIKey: ZWVLHXRFHSCJTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1
InChIKey: YVEZLENKSRCDCK-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCCC2
InChIKey: FCAOLWOHALEOJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OCC1c3cc(C)c(O)c(CC=C(C)C)c3OC21
InChIKey: RBWZJDQLHCNCDG-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.52, ALogP 6.03, HBA 4, HBD 2, PSA 58.92, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccccc3)c(N(CC)CC)cc2oc1=O
InChIKey: GCKPHOXYYUDVKW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.43, ALogP 4.48, HBA 5, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccccc1
InChIKey: DPOBPPOQOUIOGG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.37, ALogP 4.31, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)cc1
InChIKey: IALKNCMLUROCDO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.38, ALogP 4.18, HBA 4, HBD 0, PSA 57.24, QED 0.68
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc([N+](=O)[O-])cc1
InChIKey: XFRTYNYJWIERRS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.36, ALogP 4.21, HBA 5, HBD 0, PSA 76.59, QED 0.4
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(N)c([N+](=O)[O-])c1
InChIKey: AQDSLDBDPQOITC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 353.38, ALogP 3.8, HBA 6, HBD 1, PSA 102.61, QED 0.32
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(NC(C)=O)cc1
InChIKey: ANJOWLHUOCPYOB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.42, ALogP 4.26, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(N(C)C)cc1
InChIKey: AVHPOQHOAZUHSK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.44, ALogP 4.37, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C(C)=O)cc1
InChIKey: QCMWAGHAMOJDTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.4, ALogP 4.51, HBA 4, HBD 0, PSA 50.52, QED 0.51
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(Cl)cc1
InChIKey: QMEOALWCPRCUOJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 327.81, ALogP 4.96, HBA 3, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(F)cc1
InChIKey: BZLMBPXMTXSEBQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.36, ALogP 4.45, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccc(C#N)c1
InChIKey: OIRVUCBYEYWFLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 318.38, ALogP 4.18, HBA 4, HBD 0, PSA 57.24, QED 0.68
Compound (SMILES): CN(C)c1cc2oc(=O)ccc2cc1-c1ccccc1
InChIKey: LQQTWYYLBRONNW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 265.31, ALogP 3.53, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): CN(C)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)cc1
InChIKey: ZNMUKBZFPZWIBB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.32, ALogP 3.4, HBA 4, HBD 0, PSA 57.24, QED 0.68
Compound (SMILES): CN(C)c1cc2oc(=O)ccc2cc1-c1ccc(F)cc1
InChIKey: OUDRHYDJYSKBKI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 283.3, ALogP 3.67, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CN(C)c1cc2oc(=O)ccc2cc1-c1cccc(C#N)c1
InChIKey: DWIPNMOLLJPBBL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 290.32, ALogP 3.4, HBA 4, HBD 0, PSA 57.24, QED 0.68
Compound (SMILES): COc1cc2oc(=O)ccc2cc1-c1ccccc1
InChIKey: MZZSWWWZSPRTIG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O=c1ccc2cc(-c3ccccc3)c(O)cc2o1
InChIKey: SFFRDZLSPHLHGQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): COc1cc2oc(=O)ccc2cc1-c1ccc(N(C)C)cc1
InChIKey: LEZCWHTWNGBHIP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.34, ALogP 3.53, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2cc3ccc(=O)oc3cc2O)cc1
InChIKey: IEIHLHMWHWSYKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 281.31, ALogP 3.23, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)cc1
InChIKey: JBCWQDMKFTUORP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 247.25, ALogP 3.33, HBA 3, HBD 0, PSA 54, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2ccc3oc(=O)ccc3c2)cc1
InChIKey: IRBVKAQSCHBAEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 265.31, ALogP 3.53, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): O=c1ccc2cc(-c3ccc(F)cc3)ccc2o1
InChIKey: PLSIUGKFKAWUTD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc3oc(=O)ccc3c2)c1
InChIKey: IQNOYQLGZWAEFU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 247.25, ALogP 3.33, HBA 3, HBD 0, PSA 54, QED 0.62
Compound (SMILES): O=c1ccc2cc(-c3cc(F)cc(F)c3)ccc2o1
InChIKey: LWDADUCKGFCREN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 258.22, ALogP 3.74, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): O=c1ccc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1
InChIKey: GSIXGPWONSTSCY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 290.24, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): O=c1ccc2cc(-c3cccc(-c4cccnc4)c3)ccc2o1
InChIKey: GDPCHLIOUYQQSO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.33, ALogP 4.52, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccs1
InChIKey: BQMLGBPDJRGQQC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 299.39, ALogP 4.37, HBA 4, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): O=c1ccc2cc(-c3cccs3)ccc2o1
InChIKey: NVROUZJKQRCFQT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 228.27, ALogP 3.52, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): O=c1ccc2cc(-c3ccc(Cl)s3)ccc2o1
InChIKey: QUVSVZUXHYFPLJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 262.72, ALogP 4.17, HBA 3, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): O=c1ccc2cc(-c3ccco3)ccc2o1
InChIKey: HKTQGSVHSCFDJG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 212.2, ALogP 3.05, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIKey: HUSRKXRZWRJFRQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 250.26, ALogP 2.67, HBA 4, HBD 0, PSA 58.93, QED 0.62
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@H](C)Cc2ccccc2S1(=O)=O
InChIKey: OPKGUPWPWTVCRP-YUXAGFNASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.58, ALogP 2.75, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XJMWWALONVOUBI-LHEWISCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 792.82, ALogP 8.5, HBA 5, HBD 2, PSA 94.74, QED 0.09
Compound (SMILES): O=C(CCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FSXQTMXCXNMEIZ-KDXMTYKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 806.85, ALogP 8.89, HBA 5, HBD 2, PSA 94.74, QED 0.08
Compound (SMILES): O=C(COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ISKBUGHVJHBDHX-LHEWISCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells by liquid scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 808.82, ALogP 7.73, HBA 6, HBD 2, PSA 103.97, QED 0.08
Compound (SMILES): CC(=O)O.NC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QASZJZYYUMSAOE-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.61, ALogP 3.6, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): CC(=O)O.CCNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XFIQUQPVZISZJX-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.67, ALogP 4.25, HBA 6, HBD 6, PSA 123.08, QED 0.17
Compound (SMILES): CC(=O)O.O=C(Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCCC1
InChIKey: MSHKLDADYMLTOF-YNMZEGNTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.76, ALogP 5.56, HBA 6, HBD 6, PSA 123.08, QED 0.13
Compound (SMILES): CC(=O)O.CCNC(=O)Nc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: GMGFBZOGVWBXCB-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 501.67, ALogP 4.25, HBA 6, HBD 6, PSA 123.08, QED 0.17
Compound (SMILES): CC(=O)O.NC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: CDLQLFAZAKCSJI-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.64, ALogP 3.28, HBA 6, HBD 6, PSA 137.07, QED 0.18
Compound (SMILES): CC(=O)O.CCNC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: DGKFZLACNWTHNL-JCOPYZAKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 515.7, ALogP 3.93, HBA 6, HBD 6, PSA 123.08, QED 0.16
Compound (SMILES): NC(=O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=CO
InChIKey: SDGUOTUXLDFRSG-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 530.67, ALogP 2.71, HBA 7, HBD 7, PSA 166.17, QED 0.14
Compound (SMILES): CC(=O)O.O=C(CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCC1
InChIKey: JKXCQFLSRBVZSF-YNMZEGNTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 598.79, ALogP 4.29, HBA 7, HBD 7, PSA 152.18, QED 0.11
Compound (SMILES): CC(=O)O.NC(=O)Nc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(C(F)(F)F)c1
InChIKey: JVYHUYQWUWTOHZ-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.61, ALogP 4.62, HBA 6, HBD 6, PSA 137.07, QED 0.16
Compound (SMILES): CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
InChIKey: RPQAXQLHOQFGDI-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 487.64, ALogP 3.91, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: WCDZEMSHEVLSFK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.4, ALogP 1.46, HBA 8, HBD 2, PSA 111.19, QED 0.72
Compound (SMILES): Nc1nc(Nc2cccc(C(=O)N3CCOCC3)c2)nn1-c1ccccn1
InChIKey: VBBRNWQCPHQDID-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 365.4, ALogP 1.46, HBA 8, HBD 2, PSA 111.19, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1
InChIKey: UHENAIWHWGKWLJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.33, ALogP 1.95, HBA 7, HBD 3, PSA 110.75, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1
InChIKey: AOLQSKKQHIKRMB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.33, ALogP 1.95, HBA 7, HBD 3, PSA 110.75, QED 0.68
Compound (SMILES): CN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIKey: JBBBYMPMAJVCSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.44, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.75
Compound (SMILES): CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1
InChIKey: OUEQZEHZIJMBLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 349.44, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.75
Compound (SMILES): CC(=O)N1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1
InChIKey: OEVGYUXYZSTGNX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.43, ALogP 2.32, HBA 7, HBD 2, PSA 101.96, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: OYUDNKFIGXAIRZ-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.53, ALogP 3.35, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): Nc1nc(Nc2ccc([C@H]3CC[C@@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: OYUDNKFIGXAIRZ-PUZFROQSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.53, ALogP 3.35, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)cc(F)c1
InChIKey: KLVSVEREGLLZRH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.92, ALogP 4.58, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(CN(Cc1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: SSAJPYMOMQUXET-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.88, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C(CN(C(=O)Nc1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: YTHUZRWSVBPLDQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.88, ALogP 5.42, HBA 2, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)cc1
InChIKey: WUYHLEOKEGRNPA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.44, ALogP 4.39, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CN1CCC(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)CC1
InChIKey: WIEVULHEKZQWJP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.48, ALogP 3.41, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): O=C(CN(C(=O)C1CCOCC1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: NZDOZDVQNOJVEM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=C(CN(C(=O)C1CCCCC1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: TWBSKNVLLCFMLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.46, ALogP 4.64, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(CN(C(=O)c1cccnc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: AENWDQPNVSPTBK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.4, ALogP 3.77, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): Cn1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)n1
InChIKey: ZFUWAXQBSVUONN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.41, ALogP 3.11, HBA 4, HBD 1, PSA 67.23, QED 0.87
Compound (SMILES): O=C(CN(C(=O)c1cccc(Cl)c1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: FXLZSRPVHGSPDJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.86, ALogP 5.03, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: NRSYRPHQASTPNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.86, ALogP 5.03, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CN(C)CCOc1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)cc1
InChIKey: PRRJJZJQDLFHLQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.54, ALogP 4.32, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): O=C(CN(C(=O)c1ccc(-n2ccnc2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: LSWHMUYLPJHRJR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.48, ALogP 4.56, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): O=C(CN(C(=O)c1ccc(N2CCCC2)nc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: XIJHHCFXYWFGFS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.51, ALogP 4.37, HBA 4, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): O=C(CN(C(=O)c1ccc(N2CCCC2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: AOMIINKUZDISBC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.52, ALogP 4.98, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: JYWCRIRNJUAIOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.5, ALogP 5.44, HBA 3, HBD 1, PSA 62.3, QED 0.55