lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21C
InChIKey: YUSAYELUMYRKMP-CIUDSAMLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 155.24, ALogP 0.88, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CIVPMJLKYXGWQT-KKUMJFAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COCC[C@H]1[C@@]2(c3ccc(Cl)c(Cl)c3)CNC[C@]12C
InChIKey: CIVPMJLKYXGWQT-KFWWJZLASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JYAVWHMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): CCOC[C@@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JJLQDPRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): C/C=C/CC(C)C(C)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: RKGFOGQBSWVWRE-VKSGXJPYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1200.66
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-OAHLLOKOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: JAAXWYFOBPFPPX-LADDKRDHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 717.91, ALogP 0.1, HBA 8, HBD 10, PSA 270.72, QED 0.04
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CN2CC1CC1
InChIKey: LSQSRZOMUOOWDV-NVGVWMPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.38, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-MNOVXSKESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: LFSORDYEKVMQQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.42, ALogP 4.76, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: XGYQYWGFJTZEKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.53, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CCOC(=O)C1CCN(CCCOc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)CC1
InChIKey: CWANCWKBIVSSNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 489.59, ALogP 3.24, HBA 7, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: QLZIXVQVKSLLGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.51, ALogP 2.34, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: UBCVQAHQZLITCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.53, ALogP 3.45, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: ULIBEBYWDFTIOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.58, ALogP 3.26, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: DRXHWKUSWCFQTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.42, ALogP 4.76, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: OPKMNDOPURXJDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 485.53, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: ULBVTLJLKMZRBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.54, ALogP 2.73, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: MFQVTNXJRDLTSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.56, ALogP 3.84, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: YSUYYUNXJLWLFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.45, ALogP 5.15, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: UPQJAYMNBTUYIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.56, ALogP 4.86, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: KOUIVSUDONXDKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: MTJOHXZWFXZJDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.54, ALogP 3.26, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: GPWVRSITITWBNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.53, ALogP 3.37, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C(Nc1cccc2ccccc12)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: YPTMTQGBDFMIIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.56, ALogP 4.21, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: YRAPMIOKHUSGJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.57, ALogP 3.13, HBA 6, HBD 2, PSA 90.98, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QHFAGRBCKAJZRA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.53, ALogP 4.47, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: XCZSCDOSEXAVHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.56, ALogP 3.46, HBA 6, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: QCLNKICPVIDCPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.57, ALogP 3.65, HBA 6, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RHASISUJMWPYAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.56, ALogP 3.76, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: IUKQBTKUMMUORZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.66, ALogP 4.72, HBA 5, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): C[N@+]1(CCCOc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: GGVKTRZGPZQDNC-MQZRBUFZSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 465.66, ALogP 6.74, HBA 2, HBD 0, PSA 33.02, QED 0.26
Compound (SMILES): CCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SWCCFIKQJPITSF-GLDYSVIMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 387.59, ALogP 6.07, HBA 1, HBD 0, PSA 23.79, QED 0.53
Compound (SMILES): CCCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: TYFHYJPZGXVGOE-APKPJTILSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 415.65, ALogP 6.85, HBA 1, HBD 0, PSA 23.79, QED 0.32
Compound (SMILES): C[N@+]1(CCOc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: IHHSWQGTMZCYJY-PLBAHABXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 451.63, ALogP 6.35, HBA 2, HBD 0, PSA 33.02, QED 0.37
Compound (SMILES): C[N@+]1(CCCOCc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: QUBBYGYZWPXUFL-BAYXQSOBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 479.69, ALogP 6.88, HBA 2, HBD 0, PSA 33.02, QED 0.23
Compound (SMILES): CCCCCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NKNXKMRFPHQTBE-NDNKGBFRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 443.7, ALogP 7.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C/c3ccoc3)C[C@]21C
InChIKey: VALYNDJYCKKKGR-IKBVEHCSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.34, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C\c3ccoc3)C[C@]21C
InChIKey: VALYNDJYCKKKGR-JCUACHPISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.51, ALogP 3.34, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3)C[C@]21C
InChIKey: UAZABUMKRADYLE-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.52, ALogP 2.92, HBA 8, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3OC)C[C@]21C
InChIKey: IHVAVLZXZYUVRZ-ZTIGQDPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(OC)c3)C[C@]21C
InChIKey: LFUYJDRJCASCHL-ASOMPUMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccc(OC)cc3)C[C@]21C
InChIKey: BIVHAVCFUVVKMG-ASOMPUMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MPABLKPXPNNSMP-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 573.63, ALogP 6.74, HBA 7, HBD 0, PSA 76.06, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VZYYTSPGURHZIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.58, ALogP 4.77, HBA 5, HBD 2, PSA 85.69, QED 0.24
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2o1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PHLZAOYNXIIQNC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 523.57, ALogP 5.03, HBA 6, HBD 1, PSA 83.04, QED 0.24
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: BJQCJAULYUZFRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.62, ALogP 7.27, HBA 5, HBD 1, PSA 47.04, QED 0.26
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: YXWVBFKCXKOMOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 479.65, ALogP 7.66, HBA 5, HBD 1, PSA 47.04, QED 0.23
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: XLZHVECYNBOUAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 493.68, ALogP 8.05, HBA 5, HBD 1, PSA 47.04, QED 0.21
Compound (SMILES): c1ccc2sc(-c3ccc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: JWYPYYYWTOWHTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 507.7, ALogP 8.44, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: NKOMTERCWGMQCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.55, ALogP 6.8, HBA 5, HBD 1, PSA 60.18, QED 0.28
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIKey: YHCYQLHQCIGVDK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.58, ALogP 7.19, HBA 5, HBD 1, PSA 60.18, QED 0.25
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)cc2c1
InChIKey: JAXROAFWCPTPKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 448.57, ALogP 7.41, HBA 4, HBD 1, PSA 47.29, QED 0.26
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)cc2c1
InChIKey: RHYMVIZTSVCCBT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.59, ALogP 7.8, HBA 4, HBD 1, PSA 47.29, QED 0.24
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: DJFNYPSOLRNWIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.54, ALogP 3.17, HBA 10, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: VDBPPXVERWJWQR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 466.57, ALogP 3.42, HBA 10, HBD 2, PSA 113.47, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cnn(CC(N)=O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: FNJZLMRGBUFJDP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.56, ALogP 2.57, HBA 10, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3c(Nc4cc(CN5CCCCC5)ns4)nc(C)cn23)cn1
InChIKey: CBIJGKQGIMKYFS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.59, ALogP 2.83, HBA 10, HBD 2, PSA 105.27, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCCC(C)C)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: IPYDECLHITWSQH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 521.7, ALogP 4.25, HBA 10, HBD 2, PSA 105.27, QED 0.32
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)N(C)C)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: HWDIFDRAZONKOD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.61, ALogP 3.18, HBA 10, HBD 1, PSA 96.48, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCCN(C)C)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: FDWWNNRPPYASDR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.71, ALogP 3.01, HBA 11, HBD 2, PSA 108.51, QED 0.32
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)N4CCOCC4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OTARCJGWWAIHGA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 521.65, ALogP 2.95, HBA 11, HBD 1, PSA 105.71, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: DUDRYIOTGNVUFB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 555.71, ALogP 4.65, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: JJOKOLOYQZIVJV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 541.69, ALogP 4.97, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)N(C)Cc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: WRJCEXIIPCBBHI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 569.74, ALogP 4.99, HBA 10, HBD 1, PSA 96.48, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: VSDJQVBNLIHGKB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 538.69, ALogP 5.26, HBA 10, HBD 2, PSA 104.85, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: KBEMBPBFYDFWAD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 552.67, ALogP 5.19, HBA 12, HBD 1, PSA 115.09, QED 0.27
Compound (SMILES): CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-VROPFNGYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)[C@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-NSLUPJTDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)[C@H](Cc1cccc2ccccc12)C[C@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-HLUKFBSCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@H]1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-UMIAIAFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells by liquid scintillation spectrophotometry
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2cc(N)ccc2N2CCCCC2)n1
InChIKey: MGUQZWLFTQGNGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 310.4, ALogP 3.21, HBA 4, HBD 2, PSA 71.25, QED 0.85
Compound (SMILES): CCOc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: BCUFFHJIZAJDLQ-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 191.27, ALogP 2.15, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CCCOc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: HCANMEYPFGKIFF-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 205.3, ALogP 2.54, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1OCC1CC1
InChIKey: AVCPPDXOYGDSFJ-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 217.31, ALogP 2.54, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1OCc1ccccc1
InChIKey: CGXSQMDIDHLRFQ-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.34, ALogP 3.33, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cn1ccnc1CN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: XIZLHEFEULEPHE-XGBAOLAVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 538.61, ALogP 2.59, HBA 7, HBD 1, PSA 95.93, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: TWWFCOBVAKAKIT-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neprilysin using Abz-dR-G-L-EDDnp as substrate incubated for 10 mins prior to substrate addition measured for 40 mins by fluorometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 692.78, ALogP -4.64, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JGDMYHPNYQLDOE-JBDAPHQKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 635.73, ALogP -3.88, HBA 9, HBD 13, PSA 323.75, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: HWWYNFRGRWVCLR-GBBGEASQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 607.67, ALogP -3.88, HBA 9, HBD 11, PSA 304.94, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZJNMDORSCLBMFC-YTFOTSKYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 616.68, ALogP -5.86, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YBAVRVPJXHLBCT-MQBSTWLZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 676.78, ALogP -3.61, HBA 9, HBD 13, PSA 346.61, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: WRJPJJGKOYDBPN-GBBGEASQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 607.67, ALogP -3.88, HBA 9, HBD 11, PSA 304.94, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: KAWGHWZKAPAZAK-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: CAKDJHOMBQIGFI-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 771.68, ALogP -3.87, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: WXKUVIKRASPEMN-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: IGKRZXMKHBFEPG-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: IGKRZXMKHBFEPG-FCMAGTKHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 710.77, ALogP -4.5, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: BCTAWUSUMJYATQ-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 727.22, ALogP -3.98, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: YUMSXJYDRAUSGW-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 818.68, ALogP -4.03, HBA 10, HBD 14, PSA 366.84, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: QUFNUPVHTDQTOD-QXKUPLGCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 782.73, ALogP -3.94, HBA 10, HBD 14, PSA 366.84, QED 0.01
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: TWWFCOBVAKAKIT-FCMAGTKHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 692.78, ALogP -4.64, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)c1ccccc1)C(=O)O
InChIKey: ZSNFURNNGRZXDG-FCMAGTKHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 692.78, ALogP -4.12, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1
InChIKey: BHRKGZMWOJNDKC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.49, ALogP 6.05, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1
InChIKey: QONYCNAVUDCWLL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 400.52, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCCC3CC(=O)O)c1
InChIKey: AJDAZNXXSMAOOJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 6.83, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(CC(=O)O)coc3c2)c1
InChIKey: QUFAFDAMIFFYLS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 5.92, HBA 3, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: CRHVDPHBIBYCLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCCC(C(=O)O)C3)c1
InChIKey: LPTAIEHCYZVDKZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC3CC(=O)O)c1
InChIKey: STMQJGCAFZYVJO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.46, ALogP 5.66, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(n2)CCC3CC(=O)O)c1
InChIKey: JLEQEHJFOVZXHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 5.45, HBA 3, HBD 1, PSA 59.42, QED 0.61