lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PPQOXJFDECRPBT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 291.39, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: VAVBDQVWHLBYKB-QDMKHBRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 410.42, ALogP 3.22, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KBRWHYVGRXRJIC-MUJYYYPQSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 408.42, ALogP 2.96, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: CLMVMIDTRWHVDW-REPLKXPHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 426.54, ALogP 3.52, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1
InChIKey: FNYGNFQUTXAHPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 4 hrs
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.48, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: KWOJIBUJJTZEOC-ZERQICDMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 471.6, ALogP 6.11, HBA 5, HBD 0, PSA 55.84, QED 0.28
Compound (SMILES): CC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: SGTMMRVOIYDNDA-OEQHGMQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.5, ALogP 4.81, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: QGUNMAPZPOSWBJ-OEQHGMQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.53, ALogP 5.2, HBA 4, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): CCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: RLRJFORXKGTTPK-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.55, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: SIOFUKNCUIDAPQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 289.38, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: MSFBLSXHRFJARJ-RGUGMKFQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated [35S]GTPgamma binding
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 291.39, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)Oc1cccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: UTNWHVZSHUCJTA-REPLKXPHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 2.85, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PAJUEHORDWKTSQ-ACDBMABISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 3.38, HBA 5, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: BPFSRDSVMKDEAX-BJWYYQGGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.45, ALogP 3.3, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): CCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
InChIKey: RTHQTFRZYVZUTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 4 hrs
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 363.51, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CC(C)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: LDSVWOSADSAVKI-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.55, ALogP 5.44, HBA 4, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1cccs1)c1ccccc1.Cl
InChIKey: NQAZZNVCZFOCRS-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.6, ALogP 6.16, HBA 5, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: YVMRIPHNJBYXOO-YZPAJFGESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 477.63, ALogP 5.65, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: XGEZUDQJNIYFQW-ZERQICDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 491.65, ALogP 5.96, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): C[C@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: MSFBLSXHRFJARJ-YVEFUNNKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated [35S]GTPgamma binding
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 291.39, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C[C@@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: MSFBLSXHRFJARJ-SJKOYZFVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 291.39, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: JQEUMGMNJYJROS-BJWYYQGGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 438.47, ALogP 3.95, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: QOTDZEUUPREESE-MUJYYYPQSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 424.44, ALogP 3.56, HBA 4, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: BHCXDAMJQOPWKM-ACDBMABISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.56, ALogP 3.86, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): CCN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: MCVXWPPVTYUESA-BCDXTJNWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.48, ALogP 3.69, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): CCc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1
InChIKey: LCKSZHZUOCEJKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of JWH133
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.51, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1-c1ccccc1
InChIKey: HTAHRMBUUXSICO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 4 hrs
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 349.48, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.Cl
InChIKey: LXVFBGGRXAZLHH-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.07, ALogP 6.3, HBA 5, HBD 0, PSA 63.68, QED 0.25
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(F)cc1)c1ccccc1.Cl
InChIKey: WWDZXSFEARWHQW-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.62, ALogP 5.79, HBA 5, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.Cl
InChIKey: WUZQHSJYVRZWBG-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.62, ALogP 5.56, HBA 7, HBD 0, PSA 106.82, QED 0.15
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccs1)c1ccccc1.Cl
InChIKey: UICRVWXSTLMGGK-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.66, ALogP 5.71, HBA 6, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: LUFFKVJCMJDOBT-ZXCMXKESSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1207.45
Compound (SMILES): c1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: CXJLWJAYGMWLRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 243.31, ALogP 2.11, HBA 4, HBD 0, PSA 32.51, QED 0.77
Compound (SMILES): CC(F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: AZPCJFGZZMKYRM-BSUDQKQGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.5, ALogP 4.03, HBA 5, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CCC(F)(F)F)C[C@@H]3C2)c1
InChIKey: ZHIFBXYCMMXVQR-BCDXTJNWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.48, ALogP 4.62, HBA 5, HBD 0, PSA 50.6, QED 0.52
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(O)c4ccccc4)C[C@@H]3C2)c1
InChIKey: KYCWFOMNQICMSP-XQLXZJNDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 528.58, ALogP 4.41, HBA 6, HBD 1, PSA 70.83, QED 0.47
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1
InChIKey: ARKYOPPYXOUDRK-REPLKXPHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.53, ALogP 3.44, HBA 6, HBD 1, PSA 70.83, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(Cl)n(-c2ccccc2)c1Cl
InChIKey: NBLDWPZCYAEJHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of JWH133
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.31, ALogP 4.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.Cl
InChIKey: NOOWHGPOAPZGJH-NDJAJSKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: UBTYLBWWUJWWMS-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.61, ALogP 5, HBA 5, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CCCCS(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: DYKMIUZGUZOCLG-BBVDWZSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.64, ALogP 5.39, HBA 5, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)Cc1ccccc1)c1ccccc1.Cl
InChIKey: NUZPOSKBBWWLHH-IIBFRMEYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.65, ALogP 5.79, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): c1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: HIWIXUJADKOVEP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: VAVBDQVWHLBYKB-FICVDOATSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 410.42, ALogP 3.22, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(F)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HRUYZDJOLIPWLW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.37, ALogP 2.9, HBA 5, HBD 2, PSA 89.65, QED 0.65
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(I)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: KRICMVKKVCDVBV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 3961 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.28, ALogP 3.37, HBA 5, HBD 2, PSA 89.65, QED 0.41
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: AQXIMVWUURMKKC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 457.28, ALogP 3.52, HBA 5, HBD 2, PSA 89.65, QED 0.57
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: JQXFBAGVXOGSNK-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of GCAP by analogous luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 290.34, ALogP 2.48, HBA 6, HBD 2, PSA 83.31, QED 0.39
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccc2ccccc12)c1ccccc1.Cl
InChIKey: VLRKCTKJWUHZQM-DFCPDPMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): CC(C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: HQSSEGBEYORUBY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST or His6-tagged SIRT1 using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate incubated for 10 mins in presence of beta-NAD+ by HPLC based assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 394.47, ALogP 6.04, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): Brc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: MJSSERWIBBMXQD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.19, ALogP 2.27, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): Clc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: XJNOJISWTROLSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 278.74, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): Fc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: ZLUOOMMZUAJVNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 262.29, ALogP 1.65, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: BSNKYWSMUAGMDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): CCCc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: YPQGHFUUPYKNGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.02, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N
InChIKey: MSOUCVXDWWIFTI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.39, ALogP 2.79, HBA 7, HBD 2, PSA 103.44, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1
InChIKey: WBAWUASZGVESNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.32, ALogP 2.6, HBA 7, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): Cc1cnn(CC(=O)c2ccc(O)c(O)c2)c1
InChIKey: QPQYGSJBZGMXHI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: AEDVPHAKDUNUHG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.32, ALogP 2.07, HBA 2, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KSGAXVJQIURHFA-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KRFQWVXRVPHWCH-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.27, ALogP 1.74, HBA 5, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIKey: ILEKMJJREWCPRD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of GCAP by analogous luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 2, PSA 75.35, QED 0.56
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12
InChIKey: FEZGMOSKDRYDFY-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.46, ALogP 1.89, HBA 9, HBD 5, PSA 194.66, QED 0.34
Compound (SMILES): Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12
InChIKey: GYNNMKDPYDNNQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 341.22, ALogP 4.15, HBA 6, HBD 2, PSA 90.96, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: KOULRJAJSBRSFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: JSASWRWALCMOQP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1
InChIKey: NWDZABZKWUKYGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12
InChIKey: SCAGPVXSZNKRRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 412.29, ALogP 4.42, HBA 6, HBD 2, PSA 90.96, QED 0.48
Compound (SMILES): COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: KXIZKURDZSSNBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: HFIVKEUYLXPISD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: NCEGDNXACJCNGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): Cc1cccc(C(C)C)c1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: FRCJZUGCJHVMGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 328.44, ALogP 4.28, HBA 6, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1
InChIKey: SNTYDMTYFDXPJP-HXUWFJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.92, ALogP 4.31, HBA 3, HBD 2, PSA 35.5, QED 0.84
Compound (SMILES): CC(=O)N(Cc1ccc([C@H]2CN(C)CCc3cc(Cl)c(O)cc32)cc1)C1CCC1
InChIKey: DUJWQCUJEVGZHQ-JOCHJYFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.96, ALogP 4.57, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21
InChIKey: GMKSWUJYABRINI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.57, ALogP 4.52, HBA 2, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: ZTKOUSVWVUFWQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 4.56, HBA 4, HBD 3, PSA 88.73, QED 0.4
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1
InChIKey: HEHKUMIGMLBRDW-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.02, ALogP 3.98, HBA 4, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)C1
InChIKey: FDYARYSVVYXICE-HSZRJFAPSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki = 4331 nM (pChEMBL 5.360000133514404)
Descriptors: MW 471.02, ALogP 4.49, HBA 4, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(N)cc3CC[C@@H]21
InChIKey: WUHZOOKLPVGRAI-PKOBYXMFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NS(C)(=O)=O)cc3CC[C@@H]21
InChIKey: NUYPKYQEAJIFFC-AZUAARDMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.94, ALogP 3.35, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: FQUQVJCZFGUICL-PZJWPPBQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.96, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: VOTBDUBBSJTEPA-PZJWPPBQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 4.12, HBA 3, HBD 3, PSA 64.6, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: ONNVZWUGBZVDOD-PZJWPPBQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 4.55, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N)c3CC[C@@H]21
InChIKey: VLPGZLXTGTZSSM-PKOBYXMFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: ZAMASFSDWVSMSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.81, ALogP 4.75, HBA 5, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C#N)c3CC[C@@H]21
InChIKey: CXUYOOFBSRHYSG-AZUAARDMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 338.84, ALogP 3.85, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): COC(=O)c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: TZMNVWQJGVVEND-AZUAARDMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 371.86, ALogP 3.77, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: RANYBZPZDFYJIV-QFBILLFUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 3987 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.83, ALogP 3.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(Br)c3CC[C@@H]21
InChIKey: BXQUKLOIAUHWPJ-PKOBYXMFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 392.72, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C=O)c3CC[C@@H]21
InChIKey: DCYQDLXNSVPRHU-AZUAARDMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 5972 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.84, ALogP 3.79, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(CO)c3CC[C@@H]21
InChIKey: FZRWUKVGDQMBQT-AZUAARDMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 6281 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.85, ALogP 3.47, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21
InChIKey: XVAIBFITQWHLML-NZQKXSOJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 396.92, ALogP 4.11, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/O)c3CC[C@@H]21
InChIKey: QVUZSJNQXRQOLM-DTKOAWRHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.85, ALogP 3.79, HBA 4, HBD 2, PSA 56.06, QED 0.46
Compound (SMILES): CO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: XSNJPPIVERUUQP-OMJZWIOZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 7506 nM (pChEMBL 5.119999885559082)
Descriptors: MW 370.88, ALogP 3.96, HBA 4, HBD 1, PSA 45.06, QED 0.64
Compound (SMILES): CCO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: HSUMSZZOHVUKPB-ROZQTZPBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 5886 nM (pChEMBL 5.230000019073486)
Descriptors: MW 384.91, ALogP 4.35, HBA 4, HBD 1, PSA 45.06, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21
InChIKey: YUNGHULYKDVTOC-JJQUOXMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 8344 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.98, ALogP 5.53, HBA 4, HBD 1, PSA 45.06, QED 0.42
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/Oc4ccccc4)c3CC[C@@H]21
InChIKey: GTVFZXONQFRIKN-WBBPVWTJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 432.95, ALogP 5.39, HBA 4, HBD 1, PSA 45.06, QED 0.45
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21
InChIKey: ALORGORVZSRMKI-AZGAKELHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 414.94, ALogP 5.52, HBA 3, HBD 1, PSA 47.26, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21
InChIKey: ZFVZMDQRPQIZMH-UKILVPOCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 434.92, ALogP 5.56, HBA 4, HBD 1, PSA 66.61, QED 0.42
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RGAFBRYQCWMODS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by enzyme kinetics assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 470.55, ALogP 5.33, HBA 5, HBD 0, PSA 50.03, QED 0.26
Compound (SMILES): COc1ccc(-c2cccc3c2CC[C@H]2[C@H]3c3cc(O)c(Cl)cc3CCN2C)cc1
InChIKey: PZVTYIIWLUKKIK-AZGAKELHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 419.95, ALogP 5.66, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1
InChIKey: WLMBSKSEPQCRJV-OAHLLOKOSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: Antagonist activity at P2X5 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccs4)c3CC[C@@H]21
InChIKey: PRPIHWHFWBQGCY-NZQKXSOJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 395.95, ALogP 5.71, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccncc4)c3CC[C@@H]21
InChIKey: OPAOHONEUXVLNP-LADGPHEKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.91, ALogP 5.04, HBA 3, HBD 1, PSA 36.36, QED 0.63
Compound (SMILES): O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21
InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of human AhR expressed in Saccharomyces cerevisiae YCM3 coexpressing ARNT incubated for 18 hrs
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 262.27, ALogP 2.81, HBA 4, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O
InChIKey: QDYYSPGKYXWGSL-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 335.47, ALogP 4.72, HBA 3, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NYOUWNQJCVZGBR-ZVVXMFRTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 653.79, ALogP 0.73, HBA 6, HBD 9, PSA 234.1, QED 0.04
Compound (SMILES): CC(=O)NCC(=O)N(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: YBYMKNFNNNSTAX-GMTSZFNJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03