lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cn(-c2ccccc2)cc(O)c1=O
InChIKey: GBWOICZSNHSKCR-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 231.21, ALogP 1.24, HBA 4, HBD 2, PSA 79.53, QED 0.81
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2)cc(O)c1=O
InChIKey: NLWARHJGLZKMGA-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 245.23, ALogP 1.3, HBA 4, HBD 2, PSA 79.53, QED 0.85
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: OZBTUFVTQBQRFT-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.22, ALogP 1.44, HBA 4, HBD 2, PSA 79.53, QED 0.88
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)c(Cl)c2)cc(O)c1=O
InChIKey: HHTPHFOVRWRJNL-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.67, ALogP 2.09, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: RRFOKXAMVNGWCE-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.28, ALogP 1.92, HBA 5, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): NC(=O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: CFTIDRJQYUHLLA-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.24, ALogP 0.84, HBA 4, HBD 2, PSA 85.32, QED 0.86
Compound (SMILES): CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
InChIKey: FOCBFIQHHFEIJX-ISAINBJYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XKZSLMACJIRKQZ-JHYUHGIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.45, ALogP -2.26, HBA 7, HBD 8, PSA 207.09, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: PJACZVKRCAPZRL-ZGVNSRHASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
InChIKey: WTLRWOHEKQGKDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.67, ALogP 3.64, HBA 4, HBD 4, PSA 121.52, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: FRCXFPIXQDOLCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.51, ALogP 4.58, HBA 6, HBD 3, PSA 121.53, QED 0.18
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: XNMKFKNNXSUXRV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.48, ALogP 3.32, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): Cl.O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1
InChIKey: MVDOGLHVYZGGDC-KYLFUZKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cl.O=c1[nH]c(-c2ccc(=O)n(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)no1
InChIKey: DKTMTIBMJHBNIX-KYLFUZKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cl.O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)no1
InChIKey: VKYXOAPSILSIOL-XHXSRVRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SPYVZMIWNDEJND-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Competitive inhibition of TTK (unknown origin) by double reciprocal plot analysis in presence of ATP
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 498.59, ALogP 4.62, HBA 8, HBD 2, PSA 102.67, QED 0.37
Compound (SMILES): Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ASZIDYXNKKAYAC-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 0.458 nM (pChEMBL 9.34000015258789)
Descriptors: MW 653.83, ALogP -0.24, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMQDSJQOQLDSQQ-BPXGVECKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 0.367 nM (pChEMBL 9.4399995803833)
Descriptors: MW 653.83, ALogP -0.29, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DUCKWYWYGJQFPA-FKWFRFQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 667.86, ALogP 0.27, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(CC)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OQAPMWFSUGSEEU-FKWFRFQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 0.875 nM (pChEMBL 9.0600004196167)
Descriptors: MW 667.86, ALogP -0.04, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(C2C=CN=CN2)c(C)s1.Cl
InChIKey: ZOWXAGKEABVIBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in tolbutamide 4-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 192.29, ALogP 2.55, HBA 3, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-GCJKJVERSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isothermal titration calorimetry
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cccs3)c(=O)oc12
InChIKey: VGSDCEVPGWAXIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cccs3)c(=O)oc2c1OC(C)=O
InChIKey: NHWFVDMRQLZZDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3ccsc3)c(=O)oc12
InChIKey: IHEVHQDZYZLBAI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccsc3)c(=O)oc2c1OC(C)=O
InChIKey: FQGSKTPWBHTQOH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cc(Br)cs3)c(=O)oc12
InChIKey: QMHMYYLBSQKXCA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.2, ALogP 4.21, HBA 5, HBD 0, PSA 56.51, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cc(Br)cs3)c(=O)oc2c1OC(C)=O
InChIKey: VWOFSTTXFKJPBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.24, ALogP 4.13, HBA 7, HBD 0, PSA 82.81, QED 0.36
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cccs1
InChIKey: YAINDFNMSXHRIY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cccs1
InChIKey: MKXQMJFSUSXQFH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccsc1
InChIKey: HIUJMZWLVFIVJW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1ccsc1
InChIKey: CEWHBCRJKOTHHH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cc(Br)cs1
InChIKey: YVWXBLHWDHRVAV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.17, ALogP 3.99, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cc(Br)cs1
InChIKey: RYADCYDDECPVPB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.17, ALogP 3.7, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: MDBSJGXOQHYGEI-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: ARNJIILWEVFCOO-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIKey: GXZHJSKUOGHRTO-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 424.54, ALogP 3.84, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UHIDUYIMHIAFLH-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UFQJPMAHMNYIOA-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.49, ALogP 3.53, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YAWVNBSVSGFOGD-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IPNCANNCIDZOHY-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.49, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O
InChIKey: CEOUELPNODHWPJ-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 436.55, ALogP 4.05, HBA 5, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: KEKBOEROTGNXGK-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 408.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: XIIIMLKJDCQWEW-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 378.52, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: MJIJFTHVGZWODF-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.57, ALogP 4.14, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: PQXRJZJLERADCX-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.48, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YFJBXYWLXWUNPK-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.94, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IVQHLHDDUYVRFY-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 393.49, ALogP 4.03, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): COc1cc(CCC(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: PRZIVMZUOGFQQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.53, ALogP 3.75, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1
InChIKey: ITIUSBGOKOUQFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.81, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: BJYOBCUGMDKPBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: KPWMJSHPCOCWOW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.38, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C1
InChIKey: MCFSINLSBPSPNV-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.79, ALogP 4.47, HBA 5, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: MFIRUHFIDHZFSM-RXGFPQBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 364.38, ALogP -0.29, HBA 4, HBD 7, PSA 168.76, QED 0.18
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: ZJJHFLKRXOBYMQ-UPJWGTAASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 346.37, ALogP 0.86, HBA 3, HBD 6, PSA 148.53, QED 0.23
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
InChIKey: RCVHOKDIRUQCOA-KFWWJZLASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 374.42, ALogP 1.9, HBA 4, HBD 5, PSA 137.53, QED 0.24
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: BDKKMMXHTHOEBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.93, ALogP 3.87, HBA 7, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): CC1(C)c2cc(Cl)ccc2N(CCc2nnn[nH]2)c2ccc(Cl)cc21
InChIKey: GQPMJOXQJUGJPG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYG8
Assay: Activation of TRAAK (unknown origin) expressed in Xenopus oocytes assessed as increase in channel currents
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 374.28, ALogP 4.53, HBA 4, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N(C)C)c2)c1
InChIKey: SHROCHYCYLADBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.91
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1
InChIKey: ILLMLHPSAJJCTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.39, ALogP 1.99, HBA 5, HBD 1, PSA 64.27, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCN(C)CC3)c2)c1
InChIKey: QJETXLUKROHQMG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 14214 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.43, ALogP 1.9, HBA 5, HBD 1, PSA 58.28, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C3CCN(C)CC3)c2)c1
InChIKey: UTFTUBTWHNJKBO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 11779 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.45, ALogP 2.96, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: YUXWMCKGSHXUGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 284.41, ALogP 2.3, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCCN(C)C)c2)c1
InChIKey: TUAXAWZDVAYXFN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 298.43, ALogP 2.65, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2A co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.57
Compound (SMILES): CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
InChIKey: LQHDJQIMETZMPH-ZBFHGGJFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using 14,15-epoxy-5Z,8Z,11Z-eicosatrienoic acid as substrate assessed as formation of 14,15-dihydroxy-5Z,8Z,11Zeicosatrienoic acid preincubated for 2 hrs followed by substrate addition measured after 1 hr by LC/MS method
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 447.47, ALogP 3.4, HBA 7, HBD 3, PSA 115.62, QED 0.62
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-SFHVURJKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): COc1cc2c(cc1O)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LQKGQMXOOLGDAM-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 10611 nM (pChEMBL 4.96999979019165)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1cc2c(cc1O)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: ZEAXIVSYMLISJH-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 10611 nM (pChEMBL 4.96999979019165)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2ccc(O)cc21
InChIKey: BXAOZDHJHXGRFU-XDHOZWIPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5613 nM (pChEMBL 5.25)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cccc(O)c21
InChIKey: RLSKFCOIMMXSLS-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc(O)ccc21
InChIKey: PIJDCHBRSITJLS-XDHOZWIPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: DPIFFAVGHCOCCC-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: PBMKYXADBLYWBA-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3099 nM (pChEMBL 5.510000228881836)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: CNIWTTNRVIMZIP-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc3c(cc21)OCO3
InChIKey: VXQFGUJASGKRMS-VXLYETTFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 7254 nM (pChEMBL 5.139999866485596)
Descriptors: MW 361.44, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cc(OC)ccc4C3=O)CC2)c1
InChIKey: JATSNZSQYDITNU-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cccc(OC)c4C3=O)CC2)c1
InChIKey: GJQQDXQGUWSLSC-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2378 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: PCHGCRMRRUZREQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1162.5 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441, ALogP 5.25, HBA 5, HBD 1, PSA 53.92, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: NCKUNUUYANLHKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 477.62, ALogP 6.3, HBA 4, HBD 0, PSA 19.37, QED 0.28
Compound (SMILES): O=C(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1nc2ccccc2s1
InChIKey: MWVBXJPHOJRHOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 505.63, ALogP 6.33, HBA 5, HBD 0, PSA 36.44, QED 0.2
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: ZFSWQSIIELRIID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.95, ALogP 4.87, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: KGFWRFDEYGDLSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 3153 nM (pChEMBL 5.5)
Descriptors: MW 384.91, ALogP 4.79, HBA 4, HBD 1, PSA 49.5, QED 0.62
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3)nc2[nH]1
InChIKey: SLZAEQKODIKXMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 306.78, ALogP 2.67, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: RXVJKLFGWMBSIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 4073 nM (pChEMBL 5.389999866485596)
Descriptors: MW 982.75, ALogP 5.28, HBA 15, HBD 2, PSA 153.49, QED 0.05
Compound (SMILES): CCOC1(c2ccccc2)SC=C(C)n2c1noc2=O
InChIKey: WDOSFJUFPBCYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.34, ALogP 2.64, HBA 6, HBD 0, PSA 57.26, QED 0.87
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccccc2)c2noc(=O)n21
InChIKey: VSXVLXGKPWRIGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 344.31, ALogP 3.18, HBA 6, HBD 0, PSA 57.26, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIKey: CPULTTQFADDSLA-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 523.61, ALogP 5.63, HBA 6, HBD 2, PSA 102.68, QED 0.34
Compound (SMILES): CCOC1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O
InChIKey: NOUNNUKHTXRANT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.37, ALogP 2.65, HBA 7, HBD 0, PSA 66.49, QED 0.86
Compound (SMILES): CCOC1(c2ccccc2)Sc2ccccc2-n2c1noc2=O
InChIKey: MSZDDEBDBYXWHC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CCOC1(c2ccc(OC)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: NFLRTHKJRLAVGF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.4, ALogP 3.18, HBA 7, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1ccc(C2(OCC(F)(F)F)Sc3ccccc3-n3c2noc3=O)cc1
InChIKey: AWBSGIHJNCVFLA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.37, ALogP 3.72, HBA 7, HBD 0, PSA 66.49, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SSNKBYPYCIBWEY-VXLYETTFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4328 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SVXQNAFUZDCNTM-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6437 nM (pChEMBL 5.190000057220459)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74