lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: HGKNZSUHDCFNCK-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.39, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1ccc(CN2CCCNC2=O)cc1
InChIKey: XAKRTOIHMJCULO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 204.27, ALogP 1.91, HBA 1, HBD 1, PSA 32.34, QED 0.78
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: 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): 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.52, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: MDJXVNPGUMTAIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.85, ALogP 5.51, HBA 6, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): CC(NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)C(C)(C)C
InChIKey: LFEVGZWEYUFFNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.88, ALogP 5.76, HBA 6, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): N#CC1(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1
InChIKey: YWPPSSYPMDECLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 522.79, ALogP 4.38, HBA 7, HBD 1, PSA 101.42, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIKey: KPNZECKKRFLENY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.85, ALogP 4.53, HBA 7, HBD 0, PSA 72.08, QED 0.38
Compound (SMILES): COc1ccc2cc(C(C)(O)CCN(C)C)ccc2c1
InChIKey: POONFQAWROMMSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 273.38, ALogP 3.01, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COCCCCCCCCCCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: GBSPCFNYBNTCMP-CLCOLTQESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.7, ALogP 6.29, HBA 6, HBD 1, PSA 82.06, QED 0.13
Compound (SMILES): CCCCCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: BLWSKYNXCIWAJB-XSFVSMFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 426.59, ALogP 4.73, HBA 6, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): CCCCCCCCCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: CYYWCMKXPXJMRW-HKOYGPOVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 482.7, ALogP 6.29, HBA 6, HBD 1, PSA 82.06, QED 0.13
Compound (SMILES): COCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: PZMAWIALQBCSQD-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.51, ALogP 3.14, HBA 7, HBD 1, PSA 91.29, QED 0.22
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 349.48, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCCCC3)c(F)c2)n1
InChIKey: JMQKQWJOUXTMOM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 477.9, ALogP 4.1, HBA 7, HBD 2, PSA 109.06, QED 0.42
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(F)(F)CC3)c(F)c2)n1
InChIKey: RNQBAXJIHWGMKD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 513.88, ALogP 4.35, HBA 7, HBD 2, PSA 109.06, QED 0.3
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(CF)CF)c(F)c2)n1
InChIKey: KCYRENAMDIHNMV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.82, ALogP 3.08, HBA 7, HBD 2, PSA 109.06, QED 0.31
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: 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 = 19300 nM (pChEMBL 4.710000038146973)
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: 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 = 31400 nM (pChEMBL 4.5)
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: 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 = 6880 nM (pChEMBL 5.159999847412109)
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 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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 407.55, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): CCCCOc1ccc(CNC(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: ULJSSIFMAROIAL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.37, ALogP 5.17, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CCCCOc1ccc(CNC(=O)Oc2cccc(Cl)c2)cc1
InChIKey: RFAALCRYXIMHGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.82, ALogP 4.81, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCCCOc1ccc(CNC(=O)Oc2ccc(F)cc2F)cc1
InChIKey: OHKUODJKULFCPB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 335.35, ALogP 4.43, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCCOc1ccc(CNC(=O)Oc2ccccc2F)cc1
InChIKey: XSSVFUMMMRTXER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 317.36, ALogP 4.29, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCCCOc1ccc(CNC(=O)Oc2cccnc2)cc1
InChIKey: CZFYUEMAFQHRFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 300.36, ALogP 3.55, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CCCCOc1ccc(CNC(=O)Oc2ccc(F)cc2)cc1
InChIKey: BVPXJSVMJYBIRX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 317.36, ALogP 4.29, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CN1C(=O)c2ccc(Nc3ccccc3)cc2C1=O
InChIKey: DAHJVNUHBMYWCF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 252.27, ALogP 2.66, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIKey: VNMDQIVHQBLBMU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 266.3, ALogP 2.96, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CN1C(=O)c2ccc(Nc3ccc(Br)cc3)cc2C1=O
InChIKey: DYRSNSJHBRDLJD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 331.17, ALogP 3.42, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CN1C(=O)c2ccc(Nc3ccc(I)cc3)cc2C1=O
InChIKey: AIZUHTVHAMBNDQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.17, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIKey: DNLZVBOWVXKCLE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 282.3, ALogP 2.66, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CN1C(=O)c2ccc(Nc3ccc(O)cc3)cc2C1=O
InChIKey: AQRYHSYORMJYOX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 268.27, ALogP 2.36, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: BWQTWPFTINQQEK-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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): COc1ccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)cc1OC1CCCC1
InChIKey: CRMAUZQHGCAUDQ-ACDBMABISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.45, ALogP 3.3, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1
InChIKey: BJRRQLARBAAZAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 592.92, ALogP 6.1, HBA 7, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: IDIGKAPLMBJHSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 627.36, ALogP 6.76, HBA 7, HBD 0, PSA 72.08, QED 0.21
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ARIZXJMCKDVHLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 661.81, ALogP 7.41, HBA 7, HBD 0, PSA 72.08, QED 0.19
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)CC2)c1C
InChIKey: APEHOLXRKDECSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 620.97, ALogP 6.72, HBA 7, HBD 0, PSA 72.08, QED 0.21
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ncccn2)CC1
InChIKey: XSWYXYFJTWIMAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 594.89, ALogP 4.89, HBA 9, HBD 0, PSA 97.86, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIKey: DYALZCVOTKMGKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 496.4, ALogP 3.87, HBA 7, HBD 0, PSA 72.08, QED 0.42
Compound (SMILES): COc1ccc2cc(C(C)(O)CCN(C)Cc3ccccc3)ccc2c1
InChIKey: WWJQOULLANYACZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.47, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): COc1ccc2cc(C(C)(O)CCN3CCCCC3)ccc2c1
InChIKey: QYDUURMPROTJFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 313.44, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(CCC(C)(O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIKey: ITEHTJWDXLSLGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 345.49, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): COc1ccc2cc(/C(C)=C/CN(C)Cc3ccccc3)ccc2c1
InChIKey: SRRKCCOPYLAHAA-QGOAFFKASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 331.46, ALogP 5.38, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): COc1ccc2cc(/C(C)=C/CN3CCCCC3)ccc2c1
InChIKey: FSABBJVGKPIBNU-MHWRWJLKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 295.43, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COCCOCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: DHHYVZCGNYNTMM-YBFXNURJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 444.57, ALogP 3.16, HBA 8, HBD 1, PSA 100.52, QED 0.17
Compound (SMILES): CC(C)CCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: XRKYTTJRFDFHSZ-UDWIEESQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.59, ALogP 4.58, HBA 6, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCOC2CCCC2)C(=O)O1
InChIKey: JLXYXSJLRIQZLH-XDHOZWIPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 424.58, ALogP 4.48, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): CCCCCCCCCOCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VWNNTFMAYRNRIC-XSFVSMFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 426.59, ALogP 4.73, HBA 6, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCO)C(=O)O1
InChIKey: SWMBURPVXGGAJC-XNTDXEJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.46, ALogP 2.51, HBA 6, HBD 2, PSA 93.06, QED 0.35
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 391.56, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC(OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: SMGQUGAHPLFTAC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.33, ALogP 5.2, HBA 5, HBD 1, PSA 88.15, QED 0.53
Compound (SMILES): CC(OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: TUQWAKHRTDVQCD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.35, ALogP 5.68, HBA 5, HBD 1, PSA 71.08, QED 0.39
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: KBUHAHRNTQWANT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.82, ALogP 5.17, HBA 4, HBD 1, PSA 64.36, QED 0.52
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: 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 = 2610 nM (pChEMBL 5.579999923706055)
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 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 = 9700 nM (pChEMBL 5.010000228881836)
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: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at alpha4beta2 nAChR in rat brain synaptosomes assessed as inhibition of nicotine-induced 86Rb+ efflux by liquid scintillation spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at alpha4beta2 nAChR in rat brain synaptosomes assessed as inhibition of nicotine-induced 86Rb+ efflux by liquid scintillation spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.65, ALogP 5.96, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: HAJFSNBTGAUVST-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 236.27, ALogP 3.03, HBA 4, HBD 1, PSA 59.92, QED 0.5
Compound (SMILES): CCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: DAVIGWYJZIPGFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 250.3, ALogP 3.42, HBA 4, HBD 1, PSA 59.92, QED 0.49
Compound (SMILES): CCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: DFYKIRMDPFHHCI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 264.32, ALogP 3.81, HBA 4, HBD 1, PSA 59.92, QED 0.37
Compound (SMILES): CCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: OBNDMPDDMGXHSO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 278.35, ALogP 4.2, HBA 4, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: OTUAPVMKCJEVBD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 292.38, ALogP 4.59, HBA 4, HBD 1, PSA 59.92, QED 0.33
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: YXHJSUXZTSOPMI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 306.41, ALogP 4.98, HBA 4, HBD 1, PSA 59.92, QED 0.3
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: CZUCVARHDLBFBC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 320.43, ALogP 5.37, HBA 4, HBD 1, PSA 59.92, QED 0.27
Compound (SMILES): CN1C(=O)c2ccc(Nc3ccc([125I])cc3)cc2C1=O
InChIKey: AIZUHTVHAMBNDQ-RFLHHMENSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 378.17, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.64
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: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
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: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 291.39, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C=CC(C)c1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: MUNQAHSITQJDLI-YQYDADCPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.21, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): C=CC(C)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: RHJPWMPPRBFFQD-OTOKDRCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C/C=C/COc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: VRGMZUXQIPKQOS-HQMUEHRGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 0, PSA 12.47, QED 0.7
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp study
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp study
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
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: 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 = 4910 nM (pChEMBL 5.309999942779541)
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: 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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.48, ALogP 3.69, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): CCN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIKey: QVWLYHLOGDMERL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 510.43, ALogP 4.26, HBA 7, HBD 0, PSA 72.08, QED 0.39
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1
InChIKey: HAFMBZFWWNABCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 558.47, ALogP 5.45, HBA 7, HBD 0, PSA 72.08, QED 0.28
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: OXIZTOKOHUSQLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 592.92, ALogP 6.1, HBA 7, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)CC2)c1C
InChIKey: RTHDKKSJUWSFDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 586.53, ALogP 6.07, HBA 7, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): COc1ccc2cc(C(C)CCN(C)Cc3ccccc3)ccc2c1
InChIKey: JMYRECYSHPHFSC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 333.48, ALogP 5.47, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): COc1ccc2cc(C(C)CCN3CCCCC3)ccc2c1
InChIKey: APTONOMDAVOMLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 297.44, ALogP 4.83, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCO)C(=O)O1
InChIKey: BILGEJGOAACGBI-XMHGGMMESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 412.57, ALogP 4.07, HBA 6, HBD 2, PSA 93.06, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCCO)C(=O)O1
InChIKey: DFCYEUFARMLJCI-PTGBLXJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.68, ALogP 5.63, HBA 6, HBD 2, PSA 93.06, QED 0.15
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/CCCCCCCCCCCCCCCO)C(=O)O1
InChIKey: DFCYEUFARMLJCI-NKFKGCMQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.68, ALogP 5.63, HBA 6, HBD 2, PSA 93.06, QED 0.15
Compound (SMILES): CCCCCCCCC(O)CCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: OEBCANQLXDGDBC-CJLVFECKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 468.68, ALogP 5.63, HBA 6, HBD 2, PSA 93.06, QED 0.16
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1.6 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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 12.7 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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.9, ALogP 4.53, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Br)n1-c1ccccc1
InChIKey: WNKLJQSFIHJYLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 414.35, ALogP 4.64, HBA 3, HBD 1, PSA 46.92, QED 0.8
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 381.55, ALogP 4.6, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: QLFJCVRFLSNGGK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 2587 nM (pChEMBL 5.590000152587891)
Descriptors: MW 406.87, ALogP 5.73, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): CCCc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: AJBUBZZVUZAPMY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.9, ALogP 6.12, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: NEGMGEHDSZVJCE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.81, ALogP 6.18, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: ICCRQBSOWSXYRZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 413.26, ALogP 5.82, HBA 4, HBD 1, PSA 64.36, QED 0.45
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: 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 = 10800 nM (pChEMBL 4.96999979019165)
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: 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 = 4680 nM (pChEMBL 5.329999923706055)
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: 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 = 18100 nM (pChEMBL 4.739999771118164)
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: 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 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 483.66, ALogP 5.71, HBA 6, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): CCCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: JNUCPQPMMFLJDL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 334.46, ALogP 5.76, HBA 4, HBD 1, PSA 59.92, QED 0.24
Compound (SMILES): CCCCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: VUIWYGFHHJXEAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 348.49, ALogP 6.15, HBA 4, HBD 1, PSA 59.92, QED 0.21