lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(CC(C)C)C2CCCCN2)c1
InChIKey: ZBCBLJHLBKPDBD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)CC(c1ccc(C(C)C)cc1)C1CCCCN1
InChIKey: OYPZJIHQZRPSNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: IYNBYQDXVFMDGE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 217.31, ALogP 2.5, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DJLLHNLJLSEKHJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: BMRJUXFHOOHDBF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 223.75, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
InChIKey: SOCRIYWOGGANHT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 299.85, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
InChIKey: QUVNADBNAUIISW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 313.87, ALogP 5.2, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(CCCc2ccccc2)C2CCCCN2)cc1
InChIKey: FZAYBHQQLZFDLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.9, ALogP 5.59, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCC(CC)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ISSWMAXVWUPHQN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(C2CCCC2)C2CCCCN2)cc1
InChIKey: ZHNMSSREJSABQA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.84, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)CC(c1cccc(Cl)c1)C1CCCCN1
InChIKey: BRQZSYKMAXVFLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: CJUVIUZOUUBMJB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 237.77, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: OICPVJMMZDEJMO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.8, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: SSUIQPFKMQJHGV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 251.8, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ZYPXTTXHMBCKFT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 265.83, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ISIVOJWVBJIOFM-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 461.54, ALogP 1.1, HBA 9, HBD 2, PSA 122.45, QED 0.59
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: MXBQNIQYUCTYND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.27, ALogP 5.27, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
InChIKey: FRKGVKAPAMAQSO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.3, ALogP 5.61, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(C(CC(C)C)C2CCCCN2)cc1
InChIKey: HWQHDSKQNMHWMT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: JUKMAYKVHWKRKY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: USGRALLMTYXJMV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 286.25, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: CCEQAXVCJWOVQY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.27, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: UWHKVOABKKOHHU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: PAZWPXLTYQROKI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.86, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: XANSRGJYZPYJFY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-KKSWQRHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-RXFVQNAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-QOIWPSRPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-LDRAPDDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-KDWYPSCJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1032.17
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2
InChIKey: DHCOPPHTVOXDKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.47, ALogP 4.1, HBA 6, HBD 0, PSA 48.53, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-RXFVQNAMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-AYMWOJQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Activity at human CCK2 receptor expressed in HEK293 cells assessed as level of [3H]inositol produced relative to control
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1032.17
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIKey: UBIIFKJMNRPNMT-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 0, PSA 82.49, QED 0.5
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: VHURVYZHODPCCB-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 566.49, ALogP 7.39, HBA 3, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): N[C@@]1(C(=O)O)C[S+]([O-])[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: PYCDNJSXQRXRFH-BPOMBSSQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 assessed as effect on cAMP production in RGT cells
Measurement: EC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 219.22, ALogP -1.77, HBA 4, HBD 3, PSA 123.68, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: AVDUGNCTZRCAHH-MDASVERJSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGluR8 assessed as effect on cAMP production in RGT cells
Measurement: EC50 = 47773 nM (pChEMBL 4.320000171661377)
Descriptors: MW 235.22, ALogP -2.1, HBA 5, HBD 3, PSA 134.76, QED 0.5
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VB
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: AQSNIXKAKUZPSI-SSTWWWIQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in placental microsomes by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.57, ALogP 1.72, HBA 7, HBD 2, PSA 148.01, QED 0.68
Compound (SMILES): CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: LDOGEZTUWBORPG-SSGANFLRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.6, ALogP 2.28, HBA 6, HBD 2, PSA 138.78, QED 0.69
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: DOBIYIOPZIMMRH-AMBBWHSESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human caspase 8
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1010.18
Compound (SMILES): COC1(Cc2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: XMUXSYFVLMWJFR-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 731.94, ALogP 6.47, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: GVUHBRBKGLCYFC-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 702.9, ALogP 5.56, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): COC1(CC(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: AGGPTAKEWABCFB-MUUNZHRXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 697.92, ALogP 6.27, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): COC1(CC(C)(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: LTNBYBULDRYDLJ-MUUNZHRXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 711.95, ALogP 6.66, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): CCCCCC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CZLQACGGHTVULL-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 711.95, ALogP 6.8, HBA 10, HBD 2, PSA 134.12, QED 0.06
Compound (SMILES): COC1(CC2CCCCC2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DCSVWHMROUAKRB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 737.99, ALogP 7.19, HBA 10, HBD 2, PSA 134.12, QED 0.09
Compound (SMILES): COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WRSNSPSCRCSZDK-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MSYLNZXHGMUOOS-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DQHWJPZEYONOKC-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2F)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WOKKFKCBYMRFBZ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 749.93, ALogP 6.61, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: ULAIPSLGMQQQIW-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 745.97, ALogP 6.77, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: YTDTWJFCCHKDOW-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 761.97, ALogP 6.47, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-MADCSZMMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of murine 11beta-HSD1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: WUSIIHCESPBBHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 257.36, ALogP 4.15, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: RQMWJSWLKXHIEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 271.39, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1
InChIKey: PXVGXDMYLCHKEL-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UHSIKTZSFPWTDC-RACKDBBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]naloxone from mu opioid receptor in rat brain membranes
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 621.74, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): O=C1NCc2c1c1c3ccccc3sc1c1[nH]c3ccccc3c21
InChIKey: WENCWJUIDFEPSK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 328.4, ALogP 4.93, HBA 2, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: GGYBWFRTPPVUAZ-HOTGVXAUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.44, ALogP 0.6, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SCOVLRMEIYKGOU-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.44, ALogP 1.57, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: MITLEGOYVUMBJH-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.45, ALogP 1.66, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CC1=C(c2ccccc2)CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)C1
InChIKey: KALKLNBLKRHXMI-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.47, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: SMNLJWDKCNVQNU-RDJZCZTQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: IWNGNUDBGMCFNB-RDJZCZTQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 0.82, HBA 7, HBD 3, PSA 128.05, QED 0.38
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: KQNYTTDHCMFOME-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human NK2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 569.68, ALogP 5.87, HBA 6, HBD 1, PSA 78.01, QED 0.3
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: CDQQKPZINNWUDS-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.46, ALogP 1.78, HBA 6, HBD 3, PSA 124.81, QED 0.39
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN2c3ccccc3CC2C1
InChIKey: RINLHBFSMHCDCB-ZWBSKUQPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.45, ALogP 0.52, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-JYJNAYRXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: ZCDHAHOTIYZFKF-HOTGVXAUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.41, ALogP 1.18, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): C[C@H]1CN2C[C@H](C3CCCCC3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWOMRDADNOYECR-ZHODDXKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.53, ALogP 3.91, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(C(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: CJMYGZTZUKJGEF-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWHIDELHAOMALD-QTGUNEKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.51, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): C[C@H]1CN2CCN(CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNIJXUFCXYXKGB-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.53, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccs3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: ZUVSIBRHCXOYOZ-YRISNDGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.54, ALogP 3.94, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): Cc1ccccc1CN1CCN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2C1
InChIKey: ZCUDFWDJTWPFDX-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(CC3CCCCC3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: OFVJIPBZIJXBCH-QTGUNEKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 356.55, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: QEJSJQVKMSAHHX-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 551.64, ALogP 4.18, HBA 7, HBD 2, PSA 131.42, QED 0.32
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3Cl)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: NZLFDRJFUHYJKI-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YREAXUCMJLVXEL-DNLODUJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.6, ALogP 5.62, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3O)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: VOSOSNSMMSOIES-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-QYAKYFNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HUPDWIIWCCBRMP-ZHODDXKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding to human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(C)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: KFASSAPEPBYWOW-RMVZNSSTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: NVFASTTYRDVPEF-JNHGLSHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.51, ALogP 3.1, HBA 3, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-MDFGKDKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding to human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: FNOMTMVRTBHRET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.36, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): C[C@H]1[C@@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-WTYSZDEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): BrCC(Br)C1CCC(Br)C(Br)C1
InChIKey: PQRRSJBLKOPVJV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.8, ALogP 4.47, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: XOPHHKQWDWBCDG-DCSNJQJVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 729.7, ALogP 3.35, HBA 8, HBD 8, PSA 211.42, QED 0.05
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1nc2[nH]cnc2c(=O)[nH]1
InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of human erythrocyte purine nucleoside phosphorylase assessed as inhibition of guanosine phosphorylysis after 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 151.13, ALogP -0.77, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): O=c1[nH]cnc2nc[nH]c12
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 136.11, ALogP -0.35, HBA 3, HBD 2, PSA 74.43, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: GDQXRMJXFNQXMJ-QYHUGZLJSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of [125I]PACAP27 from human VPAC1 receptor expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3148.65
Compound (SMILES): COc1nsnc1OCCCOCCCOCCCOc1nsnc1-c1cccnc1
InChIKey: AKPSMQSQINOOPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 3.12, HBA 12, HBD 0, PSA 110.6, QED 0.29
Compound (SMILES): COc1nsc(OCCCOCCCOCCCOc2nsnc2-c2cccnc2)n1
InChIKey: NWZNQDANKXXDFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.57, ALogP 3.12, HBA 12, HBD 0, PSA 110.6, QED 0.29
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35343
Assay: Antagonist activity at CXCR2 in C57 mouse whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 1 hr followed by GROalpha stimulation measured after 10 mins by FITC-staining based FACS analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIKey: MYFOCPUZNAPZSE-NRFANRHFSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at smBiT tagged human CCR7 expressed in HEK293T cells assessed as inhibition of CCL19 mediated beta-arrestin2 recruitment using Nano-glo nanoluciferase as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by luminescence based analysis
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 425.49, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: PGDYOGMNQCUWMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.66, ALogP 1.64, HBA 14, HBD 0, PSA 119.41, QED 0.25
Compound (SMILES): COc1nsnc1OCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: IMKYINSUEJXTJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 1.59, HBA 11, HBD 0, PSA 91.72, QED 0.55