lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.5, ALogP 5.29, HBA 6, HBD 3, PSA 118.69, QED 0.29
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: RRLSYCFYLABDNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-QLWRWLBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YIFYGPPLHVPKOD-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1162.37
Compound (SMILES): O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
InChIKey: ZKLWDLIUAFTPCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.45, ALogP 2.8, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): COc1cc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LRSSMJXTQUVHEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.95, ALogP 3.38, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production by measuring dyn A1-13 EC50 at 3 uM pretreated for 30 mins followed by coincubation with dyn A1-13 measured after 30 mins by HTRF assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 2937.41
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: PVXOGRBWNHUOLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of S1P4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MUHYHLFUAPFACM-FIHPKFJVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 654.62, ALogP 6.2, HBA 5, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.5, ALogP 5.29, HBA 6, HBD 3, PSA 118.69, QED 0.29
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: RRLSYCFYLABDNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-QLWRWLBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse FLAG-tagged kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YIFYGPPLHVPKOD-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1162.37
Compound (SMILES): COc1cc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LRSSMJXTQUVHEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.95, ALogP 3.38, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as binding affinity of U50,488 to orthosteric binding site at 0.3 uM coincubated with U50,488 alone for 90 mins by radioligand competition binding assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 2937.41
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: PVXOGRBWNHUOLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of S1P5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MUHYHLFUAPFACM-FIHPKFJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 654.62, ALogP 6.2, HBA 5, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 518.5, ALogP 5.29, HBA 6, HBD 3, PSA 118.69, QED 0.29
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: RRLSYCFYLABDNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-QLWRWLBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha4beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): COc1cc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LRSSMJXTQUVHEA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.95, ALogP 3.38, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as binding affinity of U50,488 to orthosteric binding site at 1 uM coincubated with U50,488 alone for 90 mins by radioligand competition binding assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2937.41
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: PVXOGRBWNHUOLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibition of LPA1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MUHYHLFUAPFACM-FIHPKFJVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 654.62, ALogP 6.2, HBA 5, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.5, ALogP 5.29, HBA 6, HBD 3, PSA 118.69, QED 0.29
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: RRLSYCFYLABDNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-QLWRWLBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Inhibition of human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as binding affinity of U50,488 to orthosteric binding site at 3 uM coincubated with U50,488 alone for 90 mins by radioligand competition binding assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 2937.41
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: PVXOGRBWNHUOLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MUHYHLFUAPFACM-FIHPKFJVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 654.62, ALogP 6.2, HBA 5, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: RRLSYCFYLABDNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as binding affinity of U50,488 to orthosteric binding site at 10 uM coincubated with U50,488 alone for 90 mins by radioligand competition binding assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2937.41
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as binding affinity of U50,488 to orthosteric binding site at 30 uM coincubated with U50,488 alone for 90 mins by radioligand competition binding assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 2937.41
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Inhibition of LPA5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production by measuring U50,488 EC50 at 0.03 uM pretreated for 30 mins followed by coincubation with U50,488 measured after 30 mins by HTRF assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 2937.41
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production by measuring U50,488 EC50 at 0.1 uM pretreated for 30 mins followed by coincubation with U50,488 measured after 30 mins by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 2937.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production by measuring U50,488 EC50 at 0.3 uM pretreated for 30 mins followed by coincubation with U50,488 measured after 30 mins by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 2937.41
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production by measuring U50,488 EC50 at 1 uM pretreated for 30 mins followed by coincubation with U50,488 measured after 30 mins by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 2937.41
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production by measuring U50,488 EC50 at 3 uM pretreated for 30 mins followed by coincubation with U50,488 measured after 30 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2937.41
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production by measuring U50,488 EC50 at 10 uM pretreated for 30 mins followed by coincubation with U50,488 measured after 30 mins by HTRF assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2937.41
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KXVHZUQGYBMICH-LORAGRMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Positive allosteric modulator activity in mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as beta-arrestin recruitment by measuring U50,488 EC50 at 10 uM using furimazine as a substrate pretreated for 5 mins followed by ligand addition coincubation with U50,488 measured for 35 mins by BRET assay
Measurement: EC50 = 10411 nM (pChEMBL 4.980000019073486)
Descriptors: MW 2937.41
Compound (SMILES): Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: PHLVHKVYPBUWOL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.36, ALogP 4.85, HBA 3, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Inhibition of rat alpha2beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: QWFWQJOFUNDIAZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.37, ALogP 3.89, HBA 4, HBD 3, PSA 90.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1706.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1706.98
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1
InChIKey: STJUOXLNLDTWBR-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 381.48, ALogP 2.66, HBA 5, HBD 2, PSA 74.16, QED 0.57
Compound (SMILES): CCCCSC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: BCTDTDIGWKYFBU-ZWUHGNBASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 720.82, ALogP 2.42, HBA 15, HBD 5, PSA 181.03, QED 0.13