lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1ccccc1F
InChIKey: RZBHCOGGSKQEEW-QGOAFFKASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 2.55, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)NN=C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: OBIMSARJMGBMKZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 2.55, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)NN=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WJJVLYZQFHNJFD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 2.55, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4
InChIKey: OVACCXPNQSWBBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDC2
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 279.25, ALogP 2.99, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: PFCZHZXBHLCYQX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 518.61, ALogP 4.87, HBA 7, HBD 1, PSA 99.39, QED 0.35
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: AAVLZBRYSUDDNJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.37, ALogP 6.05, HBA 5, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): CCCCCc1cc(N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MKHRIWOFCWQUPT-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 313.49, ALogP 5.61, HBA 2, HBD 1, PSA 35.25, QED 0.45
Compound (SMILES): CCCCCc1cc(C#N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MGLIKSZSFISFMY-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 323.48, ALogP 5.9, HBA 2, HBD 0, PSA 33.02, QED 0.51
Compound (SMILES): CCCCCc1cc(NC(=O)OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: SAKDMMKLUSBZCX-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.52, ALogP 6.21, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCCc1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: VLGXPMQVNFFWTM-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.58, ALogP 5.4, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CCCCCc1cc(NC(N)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: NSXPHGOSDJTOEQ-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.51, ALogP 5.52, HBA 2, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 30 mins by ADP-Glo reagent based analysis
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-SNVBAGLBSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant PKCbeta2 by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nnc(N)s3)n2)cc1
InChIKey: SEBVWAFSMXRBNF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.44, ALogP 1.93, HBA 11, HBD 3, PSA 137.75, QED 0.56
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1
InChIKey: PBBVMKJEAHQRJG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 532.6, ALogP 7.05, HBA 5, HBD 1, PSA 92.91, QED 0.19
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PPRQYPUZIMEEKB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.43, ALogP 4.06, HBA 5, HBD 0, PSA 75.92, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: OCSRDWUUZPIFLH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.42, ALogP 3.46, HBA 6, HBD 0, PSA 88.81, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: HNIDATBYDXCKRE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.37, ALogP 2.91, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): CCCCCc1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: RKDIXFVBQQPLOX-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 370.54, ALogP 5.78, HBA 2, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCCCCc1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: FDZCABOEVJFVLY-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.52, ALogP 5.99, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CCCCCc1cc(NC(=O)CN(C)C)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CEWGTMQVOUFERG-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.59, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCCCc1cc(NC(=O)c2ccncc2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MLDUENUKSLQMMZ-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 418.58, ALogP 6.68, HBA 3, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): CN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: PQVFTFGHDAAJKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 315.42, ALogP 4.2, HBA 2, HBD 1, PSA 42.82, QED 0.79
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: GKEBHUWSZCPTCV-ZKHPSEPVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: SVAJWTUKSSVNFJ-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.6, ALogP 6.41, HBA 4, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: GYGFWUNSKKZJNC-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: HGKNZSUHDCFNCK-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2cc(C)oc2c1-3
InChIKey: JYVZTPDWQHAHNI-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 5.27, HBA 2, HBD 0, PSA 16.38, QED 0.64
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(C)c(C)oc2c1-3
InChIKey: CQLSIMBCYSNKPJ-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.58, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PPQOXJFDECRPBT-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.54, ALogP 3.52, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): Cc1c(C(=O)NC[C@H]2C[C@@H]3C[C@H](C2)C3(C)C)ncn1-c1ccccc1
InChIKey: CQIUWBKHCDNSQM-BJWYYQGGSA-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 after 20 mins
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.47, ALogP 3.98, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1nc(C(=O)NC[C@H]2C[C@@H]3C[C@H](C2)C3(C)C)c(C)n1-c1ccccc1
InChIKey: NFRUWGAYSYEKIJ-BCDXTJNWSA-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 after 20 mins
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 351.49, ALogP 4.29, HBA 3, HBD 1, PSA 46.92, QED 0.89
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: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 20 mins
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: 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 = 3800 nM (pChEMBL 5.420000076293945)
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: 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 = 8050 nM (pChEMBL 5.090000152587891)
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: 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 = 4750 nM (pChEMBL 5.320000171661377)
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: 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 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.55, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: BWQTWPFTINQQEK-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 3.87, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: SIOFUKNCUIDAPQ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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: RUWAMTNSIGQJMG-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 4.49, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): C=CCOc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: DQHOPVHCOMQTNV-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.01, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: NZGYOYHJUVTVOA-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: MSFBLSXHRFJARJ-RGUGMKFQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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: 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 = 3.96 nM (pChEMBL 8.399999618530273)
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: 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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 408.55, ALogP 3.38, HBA 5, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): COc1ccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)cc1OC1CCCC1
InChIKey: CRMAUZQHGCAUDQ-ACDBMABISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.39, HBA 6, HBD 1, PSA 68.62, QED 0.72
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.45, ALogP 3.3, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): Cc1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c(C)n1-c1ccccc1
InChIKey: UKWWRGPCYHAWJG-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 after 20 mins
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 349.48, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1nc(C(=O)NC2C3CC4CC(C3)C2C4)c(C)n1-c1ccccc1
InChIKey: LNFIGJSRRJNZFD-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 after 20 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.45, ALogP 3.65, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1nc(C(=O)NCc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1
InChIKey: RITJZSQTXIWOPC-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 after 20 mins
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 373.38, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, 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: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.51, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCCCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
InChIKey: QXLOUNSVCXFKFD-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 after 20 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.56, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.73
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
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: 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 = 3020 nM (pChEMBL 5.519999980926514)
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: 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 = 10700 nM (pChEMBL 4.96999979019165)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 > 3450 nM (pChEMBL 5.461999893188477)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 > 7290 nM (pChEMBL 5.13700008392334)
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: 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 = 3.76 nM (pChEMBL 8.430000305175781)
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: 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 = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 436.48, ALogP 3.69, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): COc1ccc2cc(C(C)CCN(C)Cc3ccccc3)ccc2c1
InChIKey: JMYRECYSHPHFSC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa-type opioid receptor in guinea pig brain homogenate
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 333.48, ALogP 5.47, HBA 2, HBD 0, PSA 12.47, QED 0.57
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 after 20 mins
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
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: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 349.48, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)n1-c1ccccc1
InChIKey: JRRFTWPNVIAEOB-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 after 20 mins
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.9, ALogP 4.53, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CSc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
InChIKey: KBHMFUOYMFGCCE-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 after 20 mins
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 381.55, ALogP 4.6, HBA 4, HBD 1, PSA 46.92, QED 0.79
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: 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 = 3240 nM (pChEMBL 5.489999771118164)
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: 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 = 3000 nM (pChEMBL 5.519999980926514)
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: 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 = 4230 nM (pChEMBL 5.369999885559082)
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: 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 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 483.66, ALogP 5.71, HBA 6, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: TZKNCCSAQUKSHR-LFIBNONCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.29, ALogP 3.28, HBA 4, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NOBFZHFZGYXQAM-ZNXZROCSSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]Pancreatic polypeptide from human neuropeptide Y4 receptor in human HEK293 cells after 40 mins
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 3113.38
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]Pancreatic polypeptide from human neuropeptide Y4 receptor in human HEK293 cells after 40 mins
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1207.45
Compound (SMILES): c1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: CXJLWJAYGMWLRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: 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 = 4.44 nM (pChEMBL 8.350000381469727)
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: 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 = 10.5 nM (pChEMBL 7.980000019073486)
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: 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 = 2.79 nM (pChEMBL 8.550000190734863)
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: 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 = 5.74 nM (pChEMBL 8.239999771118164)
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 after 20 mins
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.31, ALogP 4.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1C1CCCCC1
InChIKey: HIGMKCMBOFFCOW-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 after 20 mins
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.53, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.85
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: 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 = 13400 nM (pChEMBL 4.869999885559082)
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: 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 = 2090 nM (pChEMBL 5.679999828338623)
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: 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 = 11800 nM (pChEMBL 4.929999828338623)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.28, ALogP 3.52, HBA 5, HBD 2, PSA 89.65, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9Cn2cc([C@]3(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@@]93C)nn2)O[C@@H]8Cn2cc([C@]3(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@@]83C)nn2)O[C@@H]7Cn2cc([C@]3(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@@]73C)nn2)O[C@@H]6Cn2cc([C@]3(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]63C)nn2)O[C@@H]5Cn2cc([C@]3(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]53C)nn2)O[C@@H]4Cn2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)nn2)nn1
InChIKey: ZMGYCBZCGUWFKB-JTHXQFIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha-mediated ERE activity in human T47D/PKC cells coexpressing PKCalpha after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3398.98
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: JQXFBAGVXOGSNK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.34, ALogP 2.48, HBA 6, HBD 2, PSA 83.31, QED 0.39
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: MISJWMBJLVUJBP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
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: 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 = 4140 nM (pChEMBL 5.380000114440918)
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 human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells assessed as stimulation of calcium flux by FLIPR assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells assessed as stimulation of calcium flux by FLIPR assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells assessed as stimulation of calcium flux by FLIPR assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 262.29, ALogP 1.65, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cccc(O)c2)n1
InChIKey: BVILRROQNWDJLL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: UZKCWMIGVQICOC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.37, ALogP 3.08, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): Cc1cc(C)nc(NCc2ccc(O)c(O)c2)n1
InChIKey: BXUDLAZFJYWMFQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 245.28, ALogP 2.12, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(O)c(O)c2)oc1C
InChIKey: MVGGHOKPKRVPIN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 2.24, HBA 4, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)oc1C
InChIKey: WJDKMPMCRDGFHG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 275.3, ALogP 2.28, HBA 4, HBD 3, PSA 82.7, QED 0.75
Compound (SMILES): CC(NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: KBIYVGIDQMDTMC-YZSQISJMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Arg-His- Lys-Lys(Ac) as substrate after 1 hr by Fluor de Lys fluorescence based assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 430.53, ALogP 5.34, HBA 4, HBD 2, PSA 78.76, QED 0.41
Compound (SMILES): O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1-c1ccccc1
InChIKey: KIPCUWCLMUBIQX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.34, ALogP 3.6, HBA 5, HBD 0, PSA 65.1, QED 0.35
Compound (SMILES): Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: BSNKYWSMUAGMDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells assessed as stimulation of calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.39, ALogP 2.79, HBA 7, HBD 2, PSA 103.44, QED 0.47