lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCCN=S)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JWJRPPUYZVLUJO-KXIGMZGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.54, ALogP 2.07, HBA 7, HBD 2, PSA 74.52, QED 0.69
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)[C@H]1N2C
InChIKey: BGWLJJSQLYVDMU-XPZHSIPCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N=[N+]=[N-])cc1)N2C
InChIKey: AKKSGHAZLOYFMU-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at dopamine transporter.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 78.3, QED 0.37
Compound (SMILES): CCC(=O)Nc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: NJRKQUXFDHDYET-QYFVKBAZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.43, ALogP 2.77, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBUFEUFAYRCEIZ-LQWITFIISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 961.06, ALogP 0.96, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N1CC(OS(=O)(=O)O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHNBBRXFWBWHAP-FNJMPPHBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1055.2
Compound (SMILES): CCCC1CCN([C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)[C@H]1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OS(=O)(=O)O)cc1
InChIKey: UIOFZBXVGACHJB-JXBJRDHYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1029.18
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: WTXUQELELLOXJS-VHQZPVSYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 4824 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.56, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: JHKFTIBAMCJBQD-QLOLRVAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 301.43, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1[C@@H](c2ccc3ccccc3c2)CC2CC[C@H]1N2C
InChIKey: ITFWLAOOLMWNLG-QGLXBCBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: WZTGKIRRMQSWDD-JCCCHCCOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 285.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC#Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: GUCRCELZXLFQHY-QLOLRVAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 297.4, ALogP 2.8, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCCCO)cc2)CC2CC[C@H]1N2C
InChIKey: QKQUUCCRWCTPKN-JWFWCLOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.48, ALogP 2.94, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: UQXSYPCRCBWDAJ-BIELFDCTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 373.5, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: AJNSXFPWDVDTMJ-JKYAZJQKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 359.47, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: ZOIJNZDRMQITDU-VHQZPVSYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2CC[C@H]1N2C
InChIKey: ITFWLAOOLMWNLG-YKPIGIGISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: HXDZQIWCTXMQLS-GILXENHESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.55, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(-c3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: HGNMYGRBKGXPFK-JWFWCLOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: XCAGZFQBRONDCI-JKYAZJQKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 363.5, ALogP 4.21, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: SVXULVSCQFVWRW-BIELFDCTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 377.53, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C=C(c1ccccc1)c1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: HVLZZLCPCRNKEL-JKYAZJQKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.49, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: XSGUWAKXYGKJRX-PWAJEDTMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(/C=C/Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: IOQBOELZPGCGID-YARVYDIESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.51, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: MQZCTSZOSLGBFX-WVUKXSLMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.49, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C/C=C\c1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-DZKZXTAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: YJCDHAJJLSUBDS-XRKFEHARSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1523.76
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RTIRQTFTSPTYEP-QMBHAVLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Activity at wild type human NTR1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N=S)cc1
InChIKey: ICAAADUJGSYLFX-JTVPBKEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.99, ALogP 5.05, HBA 5, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-DNDYEEKYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-HOAMVYINSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN(C(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)[C@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: CSGHZVOFTNBYSW-UXHICEINSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.56, ALogP 2.06, HBA 9, HBD 7, PSA 196.73, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NCCNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZIIJZNDBDMLLKR-KMEINJDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AAPZKHUHCWNLSN-WPVLUZQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZGDVJSJVDHYWCU-WPVLUZQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KEKDAHGCQWGQQA-WPVLUZQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 from Guinea pig brain homogenate using [3H]DAMGO
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1347.68
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZNFHTAUUBDJHTE-VQTJNVASSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 438.96, ALogP 3.54, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-DRTPXWCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: UEUPDYPUTTUXLJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-DUKWROKLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 4253.71
Compound (SMILES): N[C@@](CC(c1ccccc1)c1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: QSTDCUJNEBAZGO-RIFZZMRRSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.39, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): CCCCCCC[C@H]1OC(=O)CC(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: NJNAHFYVTBZQHU-YMVSWQSCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 489.65, ALogP 4.3, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-ZPNQYTIUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-2 receptor expressed on CHO cells
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1178.84
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIKey: IJLXLZGJDSJGIQ-BILPMHSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Dissociation constant for [3H]-ORG2058 at human progesterone receptor at 278 K
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): OC[C@H]1N[C@@H](c2n[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O
InChIKey: UMACXNRGXRACLJ-PRMBHOGLSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 267.25, ALogP -2.21, HBA 8, HBD 6, PSA 147.41, QED 0.36
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: DOQMCKFDYQAPMT-RKBYHFBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 797.99, ALogP 2.91, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YPERDMXQKOFCQT-JMBSJVKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 568.68, ALogP -0.37, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UCKYOOZPSJFJIZ-XVKVHKPRSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Cytidine Deaminase Inhibition in human liver
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 248.24, ALogP -2.84, HBA 6, HBD 5, PSA 122.49, QED 0.36
Compound (SMILES): O=C1NCC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QHDXLNWQRHMXSE-KFUBRKPTSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Cytidine Deaminase Inhibition in mouse Kidney
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.26, ALogP -2.8, HBA 6, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC[18F])c1=O
InChIKey: GGGMDKJPUXTDAW-SJPDSGJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity for porcine Adenosine A1 receptor
Measurement: Kd = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 322.38, ALogP 2.31, HBA 5, HBD 1, PSA 72.68, QED 0.89
Compound (SMILES): [3H]c1cccc(C2(N(C)C(C)=O)CCN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c1
InChIKey: DZOJBGLFWINFBF-YMLTZNMGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 H316F mutant expressed in HEK293 cells assessed as [3H]IP accumulation after 45 mins
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1O[11CH3]
InChIKey: UVSWWUWQVAQPJR-BJUDXGSMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human brain sigma1 receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): [3H]C1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: AEMFNILZOJDQLW-GAFYTTOSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)O[11CH3])CCN(CCc2ccccc2)CC1
InChIKey: YDSDEBIZUNNPOB-JVVVGQRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding constant for Opioid receptor mu 1 in mouse
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 394.51, ALogP 3.68, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): C[C@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIKey: MLIWWOXSMXQECL-DREVHPFMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AFGDPPHTYUQKOF-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: HJJUMSXYWWUISZ-FOKJYPAESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 305.46, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DKVSUQWCZQBWCP-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 282.38, ALogP 3.64, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: PUQSDJZESAQGQS-OWSLCNJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor expressed in Escherichia coli
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 272.39, ALogP 3.55, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-FOESNBFUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1192.48
Compound (SMILES): Nc1nc(O)c2nc(S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KZELNMSPWPFAEB-UMMCILCDSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 315.31, ALogP -1.99, HBA 11, HBD 6, PSA 159.77, QED 0.34
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(O[11CH3])cc2)cc1)C(=O)O
InChIKey: ZZEXJLFHXHHYNW-FAUQPBOCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.46, ALogP 2.34, HBA 5, HBD 3, PSA 121.8, QED 0.62
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: MCYWJNDIVYMDSF-XDKQCGSTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 685.52, ALogP 1.27, HBA 16, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: CXUPIKFOYBQLBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 356.38, ALogP 2.87, HBA 6, HBD 0, PSA 92.76, QED 0.58
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
InChIKey: OTPPYWCIUOIPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.47, ALogP 4.08, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O
InChIKey: OPQCVWLIKQKWEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 418.42, ALogP 2.6, HBA 4, HBD 2, PSA 72.2, QED 0.64
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]ccc34)cc2)cc1
InChIKey: MDRPHHDESWTRFX-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from low affinity antagonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 287.37, ALogP 2.78, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): Brc1ccc(-[n+]2cc[n+](Cc3ccccc3)cc2)c2cc[nH]c12
InChIKey: XRQBUGNQFZLQGU-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]quinpirole from high affinity agonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.26, ALogP 3.54, HBA 0, HBD 1, PSA 23.55, QED 0.54
Compound (SMILES): Clc1ccc2[nH]ccc2c1-[n+]1cc[n+](Cc2ccccc2)cc1
InChIKey: NUZVTKAQWGCWOR-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from low affinity antagonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 321.81, ALogP 3.43, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]cnc34)cc2)cc1
InChIKey: NVMWQGNZMUKJTG-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from low affinity antagonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 288.35, ALogP 2.18, HBA 1, HBD 1, PSA 36.44, QED 0.58
Compound (SMILES): FC(F)(F)c1nc2c(-[n+]3cc[n+](Cc4ccccc4)cc3)cccc2[nH]1
InChIKey: ZVPRVTLQVCJGOP-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from low affinity antagonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 356.35, ALogP 3.19, HBA 1, HBD 1, PSA 36.44, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: PPZTWULNRJVIQD-JXMROGBWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 2.98, HBA 2, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc[nH]1
InChIKey: PUNZDUDEXOCVDM-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1
InChIKey: KYXZRVWDPKJJNO-ZZXKWVIFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 276.68, ALogP 3.47, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1
InChIKey: YDWXSDVWDOHIBJ-VMPITWQZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1
InChIKey: LSBMYKIAIHFUIH-SOFGYWHQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: KTBMAYJEAQEYNY-RMKNXTFCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: KHGLUQBJFCWTSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.8, ALogP 3.72, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1
InChIKey: XDZKBRJLTGRPSS-BGZQYGJUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-QUYKADENSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(C)(C)CCC1
InChIKey: UVITUJIIRZWOPU-IKHKGIBASA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity for retinoic acid receptor RAR gamma
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 567.68, ALogP 4.43, HBA 7, HBD 5, PSA 145.55, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-FPFJYUFZSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): OC[C@H]1O[C@H](Oc2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OEUGQYOMKCJJLJ-LCSWDSHXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of [3H]spiperone to human D2 dopaminergic receptor
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.46, ALogP -0.29, HBA 9, HBD 7, PSA 151.87, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OBNJEEOFTPJHQY-RPEQPCMISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 699.6, ALogP 1.49, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: DURQGRPWKJTJCL-YTFMROOWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 634.73, ALogP 1.04, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: ZAKOLOWBBBGFHG-YHWCJKPGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 667.79, ALogP 0.8, HBA 8, HBD 6, PSA 213.59, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: HFYXIJPNTYGTQI-ZKZAADFESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 3345.84
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WFGDXVZGFMAXNH-VMHVOBJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 452.52, ALogP 1.2, HBA 9, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): C[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: QVQNVZKEOBKPNJ-BQBZGAKWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 249.23, ALogP -0.29, HBA 8, HBD 1, PSA 112.99, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-GDIOOMNQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-IQOAFJSOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MT2 from mouse MC3R expressed in HEK293 cells
Measurement: EC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-CFQMNPQXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-FKOFVIELSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 2326.7
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GRUDSXXHTCXYAX-VZLRIKMUSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1573.78
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)CSSCC(=O)N[C@@]13CCC(=O)[C@]4(C)Oc5c(O)ccc6c5[C@@]41CCN(CC1CC1)[C@@H]3C6)CCC2=O
InChIKey: DHHKGYXJJAWJDM-FIYJTVGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa1 binding to bovine striatal membrane
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 855.09, ALogP 4.47, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: LVAXIKIVPNIRLY-LRGKQRPYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 474.67, ALogP 5.21, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNC(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: RDSXSJQZTCPEAY-GXZPSDDCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 467.66, ALogP 5.74, HBA 2, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-MJEROREJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: FJCIWANMQSLZNY-WLNZHLEZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.6, ALogP 7.09, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccn1)C2
InChIKey: WYCGDOXAJCYGEC-FVQHAEBGSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of mouse ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: ABFWCAYAWMISPA-YBULGZATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.62, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIKey: IKNOZZKXIDSTRN-GPOMZPHUSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 678.83, ALogP 6.53, HBA 7, HBD 4, PSA 152.76, QED 0.09
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: LXZKXTMMLCZMTC-KKCXEUFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6