lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc(Cl)c1
InChIKey: ACRMRXLXLOKVTF-NMYGXFKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 was determined in guinea pig homogenate using [3H]U-69593 as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.89, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccccc1
InChIKey: VXTNVJSXQHOWKY-RTQHKTNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 was determined in guinea pig homogenate using [3H]U-69593 as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: GQDPBBJVCORJOK-NMYGXFKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 was determined in guinea pig homogenate using [3H]U-69593 as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
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: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 78.3, QED 0.37
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
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: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
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: Effective concentration for intracellular cAMP accumulation in human melanocortin 5 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
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: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 I329G mutant expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
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: Ki = 0.65 nM (pChEMBL 9.1899995803833)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding at norepinephrine transporter
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
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 high affinity uptake of [3H]dopamine into striatal nerve endings (synaptosomes)
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
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 2
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor of Guinea pig brain homogenate using [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin
Measurement: IC50 = 7997 nM (pChEMBL 5.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor of Guinea pig brain homogenate using [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor of Guinea pig brain homogenate using [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor of Guinea pig brain homogenate using [3H]c[D-Pen2,p-Cl-Phe4,D-Pen5]enkephalin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  170 nM (pChEMBL 6.769999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 7.93 nM (pChEMBL 8.100000381469727)
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 CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysis
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-3 receptor expressed on CHO cells
Measurement: Ki = 115.1 nM (pChEMBL 6.940000057220459)
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 283 K
Measurement: Kd = 2.49 nM (pChEMBL 8.600000381469727)
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: Inhibitory activity of compound against human purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.104 nM (pChEMBL 9.979999542236328)
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), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 797.99, ALogP 2.91, HBA 10, HBD 7, PSA 221.49, QED 0.08
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), Mus musculus
UniProt: P56389
Assay: Compound was tested in vivo for its ability to inhibit mouse kidney cytidine deaminase (CDA)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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), Homo sapiens
UniProt: P32320
Assay: Cytidine Deaminase Inhibition in human liver
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 human Adenosine A1 receptor expressed in CHO-K1 cells
Measurement: Kd = 1.26 nM (pChEMBL 8.899999618530273)
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 Y247W mutant expressed in HEK293 cells assessed as [3H]IP accumulation after 45 mins
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
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: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 in human H295R cells assessed as decrease in testosterone levels after 24 hrs by ELISA
Measurement: IC50 <= 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 449.78 nM (pChEMBL 6.349999904632568)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of CHO-K1 cells expressing glucocorticoid receptor
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1192.48
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
InChIKey: OTPPYWCIUOIPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.47, ALogP 4.08, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]ccc34)cc2)cc1
InChIKey: MDRPHHDESWTRFX-UHFFFAOYSA-O
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Homo sapiens (human) dopamine D4.4 receptor
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
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]spiperone from low affinity antagonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
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]quinpirole from high affinity agonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Homo sapiens (human) dopamine D4.4 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Homo sapiens (human) dopamine D4.4 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
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: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibitory concentration against binding of [3H]spiperone to human D4 dopaminergic receptor
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards Endothelin B receptor in human girardi heart cell membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards Endothelin B receptor in human girardi heart cell membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards Endothelin B receptor in human girardi heart cell membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 667.79, ALogP 0.8, HBA 8, HBD 6, PSA 213.59, QED 0.25
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Vasorelaxation as Adenosine A2A receptor activity in rat aorta
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.52, ALogP 1.2, HBA 9, HBD 4, PSA 148.41, QED 0.37
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MT2 from mouse MC4R expressed in HEK293 cells
Measurement: EC50 = 6.56 nM (pChEMBL 8.180000305175781)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 2326.7
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: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO expressed as Kd
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 855.09, ALogP 4.47, HBA 12, HBD 4, PSA 157.74, QED 0.19
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen
Measurement: Ki = 8.51 nM (pChEMBL 8.069999694824219)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB03
Assay: Inhibition of human ELOVL3 expressed in Pichia pastoris SND1168
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Binding affinity to rat GalR2
Measurement: Ki = 34100 nM (pChEMBL 4.46999979019165)
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/c1cccc(Cl)c1
InChIKey: ACRMRXLXLOKVTF-NMYGXFKOSA-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 (2)
Measurement: Ki = 16.33 nM (pChEMBL 7.789999961853027)
Descriptors: MW 344.89, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccccc1
InChIKey: VXTNVJSXQHOWKY-RTQHKTNXSA-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 (2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: GQDPBBJVCORJOK-NMYGXFKOSA-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 (2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: WTXUQELELLOXJS-VHQZPVSYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 3921 nM (pChEMBL 5.409999847412109)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
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: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 YIS328-330AAA mutant expressed in HEK293 cells
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding at norepinephrine transporter
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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: Binding affinity towards dopamine transporter using [3H]- mazindol as radioligand in rat striatal membranes
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
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): 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: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1 nM (pChEMBL 9)
Descriptors: MW 438.96, ALogP 3.54, HBA 4, HBD 2, PSA 70.13, QED 0.62