lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(C)(C)c2cc3c(-c4ccc(C(=O)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
InChIKey: WPKPHIXSZYPMFU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human His10-tagged P-gp ATPase activity expressed in BHK cells assessed as verapamil-induced inorganic phosphate release incubated for 15 mins prior to verapamil addition by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.78, ALogP 6.51, HBA 4, HBD 0, PSA 26.56, QED 0.22
Compound (SMILES): CN1CCC(C)(C)c2cc3c(-c4ccc(C(=S)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
InChIKey: UIHSPVXPYWHUQX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human His10-tagged P-gp ATPase activity expressed in BHK cells assessed as verapamil-induced inorganic phosphate release incubated for 15 mins prior to verapamil addition by spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 546.85, ALogP 7.05, HBA 4, HBD 0, PSA 9.49, QED 0.15
Compound (SMILES): O=Cc1ccnc2c1ccc1c(C=O)ccnc12
InChIKey: HCJOBZLFARGFLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): O=Cc1ccc2ccc3ccc(C=O)nc3c2n1
InChIKey: RHXOPVFYZBGQGA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIKey: AHEMFMCEBIJRMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.72, ALogP 3.86, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1cccc(-c2cccc(C)n2)n1
InChIKey: OHJPGUSXUGHOGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C)cn2)nc1
InChIKey: PTRATZCAGVBFIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccnc(-c2cc(OC)ccn2)c1
InChIKey: IMEVSAIFJKKDAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.24, QED 0.79
Compound (SMILES): Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIKey: KSACKJIWQPGKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1cnc2c(ccc3cccnc32)c1
InChIKey: PBIOPYCIDCAUBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
InChIKey: FOTUXOOYRRRHFQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: KULMFBVVFDTVNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
InChIKey: ABONQAUMSMWLEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1
InChIKey: GFQHCUYWLHSGJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCc1ccccc1
InChIKey: GOYQRMVWIWPDFU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 293.41, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCCc1ccccc1
InChIKey: DHQYUPWRESNGBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.44, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccccc1CN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: WWXCWTRLUXMAHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: LIKZWSUAMNZHAE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor
Measurement: Ki = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: GYKFQDQFKGGVKD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
InChIKey: AVNYJOIRGGOFFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 309.37, ALogP 1.68, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccn1
InChIKey: ZUHLFYHHSNMSRE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccnc1
InChIKey: DCGVCGVBZDMLGR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 4732 nM (pChEMBL 5.329999923706055)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccc1
InChIKey: FPHVMMXTLGSYHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.38, ALogP 1.99, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nccnc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OOFYSPZYUJOYQA-XPURWXCWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 436.64, ALogP 6.21, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKKANVCCOGLUFB-DAMQFFQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 500.73, ALogP 7.6, HBA 3, HBD 1, PSA 55.12, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CJCDUPODHNHJOJ-XNWUTOGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.63, ALogP 6.14, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: DBUMITZHDMTTNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.42, ALogP 2.97, HBA 8, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.5, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: LXNLGYHPWSMVIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): OCC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: KBFXSDGXJYLEMW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ccccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZORCKVZAICILEF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 3, PSA 73.41, QED 0.4
Compound (SMILES): OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: XGFBQNCOZRNUGL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2cnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: OUNNTDMKBVTQFO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ncncc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YXXAGTZFDNFVSI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: RLJLWNLTEFLAEE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YTLSBLNFLAKPIK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21
InChIKey: INXUVXTYVWYKEQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 4.11, HBA 8, HBD 2, PSA 88.33, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIKey: GSPPBEDIAJRJPI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.36, HBA 8, HBD 2, PSA 96.54, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: WLRYRZNBAXGEKR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.54, ALogP 4.83, HBA 8, HBD 2, PSA 83.4, QED 0.45
Compound (SMILES): COCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: UQNGKGCQRCJBTD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.56, ALogP 5.49, HBA 8, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: GNWKATFENPQMIQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.56, ALogP 5.22, HBA 8, HBD 2, PSA 83.4, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: ARBDZNDJQUKKDD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.59, ALogP 5.61, HBA 8, HBD 2, PSA 83.4, QED 0.39
Compound (SMILES): CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F
InChIKey: DXWVYUAWMGHOEQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.56, ALogP 6.15, HBA 8, HBD 2, PSA 83.4, QED 0.32
Compound (SMILES): O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: LTOLUCFUWWZXSN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.52, ALogP 4.92, HBA 8, HBD 2, PSA 100.47, QED 0.43
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: FAUOEZQOXBUMAX-CONSDPRKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 534.83, ALogP 7.67, HBA 4, HBD 2, PSA 46.94, QED 0.22
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-ACHIHNKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): CC1(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC(C)(C)N1
InChIKey: PBNPHBXRMOAALS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 534.66, ALogP 5.95, HBA 7, HBD 4, PSA 130.41, QED 0.31
Compound (SMILES): CC[C@@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-NIQXDKTISA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to human TSPO assessed as inhibition constant
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
InChIKey: BDXDCBULHQLRER-PUZFROQSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 314.47, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1
InChIKey: GRHRNWSXMRDJHN-UAPYVXQJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 323.44, ALogP 3.65, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1
InChIKey: LQOGSAVOXSCLHL-RZDIXWSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 334.89, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: YMADPMQZDGZXGA-CALCHBBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 318.44, ALogP 3.39, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: DJRDLCHHQYHQQK-UKIBZPOASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FSRHSHDFSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FYZYNONXSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(OCC(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: JLNJTZNPYKJRPB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.51, ALogP 5.31, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QUFQQFYKFBCORO-HOEBCYHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 804.95, ALogP 4.5, HBA 6, HBD 6, PSA 186.72, QED 0.08
Compound (SMILES): CCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WVNSYHVZQAASSJ-GLHCAIBUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 745.92, ALogP 4.36, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WFQWSOUNVMCTDA-JJJXQQJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 802.03, ALogP 5.92, HBA 6, HBD 5, PSA 170.93, QED 0.06
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(C3CCCCC3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSUOWPNLSUAGQP-YANNGAQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 848.06, ALogP 6.07, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2cccc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGMKSIGFUTVKOI-FFBMCEGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc3ccccc3c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CQOAPYWHJVMCBI-FFBMCEGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC4CCN(CCCC(=O)c5ccccc5C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: SMZSZJJPCBPLCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 871.18, ALogP 8.29, HBA 9, HBD 1, PSA 143.07, QED 0.03
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1.Cl
InChIKey: HJCOVULGUXGGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells assessed as induction of calcium response by fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)CCCN1CCC(CCCCCN)CC1
InChIKey: DXPBRIOEFRSDGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells assessed as inhibition of carbachol induced calcium response by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 330.52, ALogP 4.19, HBA 3, HBD 1, PSA 46.33, QED 0.52
Compound (SMILES): CC(C)N(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIKey: QGZAJIFGXCMZIC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIKey: AOHLEOYTKMSKPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)c1
InChIKey: DCFNZAPUZDWYSA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 245.33, ALogP 2.83, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)n1
InChIKey: HXJNMJJXCIYGOW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 246.31, ALogP 2.23, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccccc1
InChIKey: ZJORNDARWIBRJD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 215.3, ALogP 2.82, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: ICUSIXLCKGVCSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: TWDISXDNMABOAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-40068782 from human mGLuR2 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 414.91, ALogP 4.87, HBA 5, HBD 0, PSA 42.66, QED 0.6
Compound (SMILES): COc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: OXFCYNMUHYQEJB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 432.9, ALogP 5.01, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSIIIHISTLWEPM-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Taiwan/3446/2002(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.33, ALogP 0.86, HBA 4, HBD 4, PSA 121.88, QED 0.54
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: MAKSKQQRSUORDZ-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of Influenza A virus A/Udorn/1972(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.38, ALogP 1.9, HBA 5, HBD 3, PSA 110.88, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: NLOONHWUUBBYCD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Taiwan/3446/2002(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 362.37, ALogP 0.38, HBA 4, HBD 6, PSA 157.76, QED 0.22
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-n3ccnc3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: RHBXPICEDSBUNF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.55, ALogP 2.77, HBA 6, HBD 2, PSA 107.08, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LZRNDAKXSHXRJN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 523.6, ALogP 3.71, HBA 6, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): Cn1cncc1-c1cccc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)c1
InChIKey: TTWZAAYXZUKVPX-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.6, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VAZDHWYBVPKEEP-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 487.62, ALogP 3.43, HBA 6, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: MIJUFTJHNXQCQF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 523.6, ALogP 3.71, HBA 6, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): COc1cccc(-c2csc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)n2)c1
InChIKey: YVAQZUSFWDKBNA-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 517.65, ALogP 3.44, HBA 7, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccc(F)cc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: DINSMNCBXHZOQU-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 505.61, ALogP 3.57, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): Cc1sc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)nc1-c1ccccc1
InChIKey: FKSXZNKCPISBDB-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 501.65, ALogP 3.74, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XQHUNZLJGVLJKJ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.49, ALogP 2.58, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1cccc(Cl)c1
InChIKey: ZXQHLFVRUPRIEJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 271.79, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1cc(F)cc(F)c1
InChIKey: TWJQHLGFNXDIDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 273.33, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc(F)cc1
InChIKey: APTVKHQLUJFYAC-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc(Cl)cc1
InChIKey: NNPFARQTHIIRJL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 271.79, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1
InChIKey: QREUWDKINMWLMS-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cccc2c1CN(C)CC2c1ccccc1
InChIKey: SUYOCKAQLJWIGF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 237.35, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1cccc2c1CN(C)CC2c1ccccc1
InChIKey: OBCHZURPAABPDI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 253.34, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1Cc2c(O)cccc2C(c2ccccc2)C1
InChIKey: AUOGWJKRNSZLMZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 239.32, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN1Cc2ccccc2C(c2ccccc2)C1
InChIKey: NNVATDBGKYTMIL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 223.32, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: HEKXQZYFIMYCKA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 237.35, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: PPWGBAKMSRMGKP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 251.37, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: DBOZEPCLJKANCL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 253.34, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOc1ccc2c(c1)CN(C)CC2c1ccccc1
InChIKey: PUZGOXIAHPOFIX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 267.37, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)CN(C)C2
InChIKey: ZBINDVNASLJSJF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 237.35, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)CN(C)C2
InChIKey: QNWBLRHWGDFQHE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 253.34, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(Cl)cc2)C1
InChIKey: UIVAIANIXTWVHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 257.76, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(F)c(F)c2)C1
InChIKey: SPUPMMOBNUTZEB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 259.3, ALogP 3.54, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(Cl)c(F)c2)C1
InChIKey: FZJAPDJONFNIEV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 275.75, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccc(C2CN(C)Cc3ccccc32)cc1F
InChIKey: LZYIBOJIMRPXNJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cc(C2CN(C)Cc3ccccc32)ccc1F
InChIKey: OBNBMYWZKYYXNS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc(C2CN(C)Cc3c(C)cccc32)cc1
InChIKey: DQNPRNKGUDQMJY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1Cc2cc(F)ccc2C(c2ccccc2)C1
InChIKey: LULUPYXXDWTNNO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 241.31, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(F)c(F)c1
InChIKey: KNAQCUBNCHCAPI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.32, ALogP 3.55, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1cccc(C)c1
InChIKey: KYUYTLMYZDCTDV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 267.37, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.82