lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(NC23CC4CC(CC2C4)C3)SC12CCCC2
InChIKey: GXHSOLWRHSMNFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 290.43, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: NLIRDIJPNPPVES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.59, ALogP 7.56, HBA 3, HBD 0, PSA 25.61, QED 0.22
Compound (SMILES): CNCCN[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: UPPWDLKGVZSHCS-NLFFAJNJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 489.08, ALogP 4.51, HBA 4, HBD 2, PSA 47.61, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: DJUMIBAWSMGVLY-CLOONOSVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.06, ALogP 4.04, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: IPSFANQKYGITFT-BCHFMIIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 533.09, ALogP 4.05, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: CETOWTIWZXCWLA-WINIVTDRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 549.54, ALogP 4.56, HBA 5, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)[C@@H](C)N)C(C)C)CC1
InChIKey: BGNHNMCZDLGXJG-UDCNLSRBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.54, ALogP 4.69, HBA 5, HBD 2, PSA 87.9, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: FISNMOAZOFAUNZ-PIKZIKFNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.57, ALogP 5.29, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): CCC1(C)SC(NC2CCCCCC2)=NC1=O
InChIKey: BCGPLZDZWSCWQN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 254.4, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CCCC1(C)SC(NC2CCCCCC2)=NC1=O
InChIKey: PQXVEAATFKMFDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 268.43, ALogP 3.49, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): CCC1(C)SC(NC2CCCCCCC2)=NC1=O
InChIKey: YRMKTQIBOUAZCQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 268.43, ALogP 3.49, HBA 3, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): CCCC1(C)SC(NC2CCCCCCC2)=NC1=O
InChIKey: SBTHYUAUBLEDJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 282.45, ALogP 3.88, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCC1(C)SC(NC23CC4CC(CC2C4)C3)=NC1=O
InChIKey: NKXZODWCNYSDGW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 278.42, ALogP 2.95, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCC1(CC)SC(NC2CCCCCCC2)=NC1=O
InChIKey: RRKMMOVWARNROX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 282.45, ALogP 3.88, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1N=C(NC2CCCCCCC2)SC12CCCC2
InChIKey: JRXIMHQYNOCOAW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 280.44, ALogP 3.63, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): CCC1(CC)SC(NC23CC4CC(CC2C4)C3)=NC1=O
InChIKey: AMSJQALMTUAGIU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 292.45, ALogP 3.34, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC(=O)c1c(-c2ccc(OCCCCCCCN(C)Cc3ccccc3)cc2)oc2ccccc12
InChIKey: BPXXDQJYLUMYSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 469.63, ALogP 7.76, HBA 4, HBD 0, PSA 42.68, QED 0.15
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccccc2)cc1)Cc1ccccc1
InChIKey: HBYBQDJZTXGWDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 531.7, ALogP 8.79, HBA 4, HBD 0, PSA 42.68, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: ASTZQAAKBGEWAA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 545.72, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.1
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: AEOBYHAZFRJFPZ-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 545.51, ALogP 5.04, HBA 6, HBD 1, PSA 79.25, QED 0.33
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: MOPYTTWBRBUOEQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.64, ALogP 5.44, HBA 4, HBD 2, PSA 63.84, QED 0.42
Compound (SMILES): C/C(O)=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
InChIKey: CNZIQHGDUXRUJS-PTNHGACKSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16615
Assay: Inhibition of human SERCA2b expressed in COS7 cells microsomal membranes preincubated for 10 mins followed by addition of ATP and measured after 40 mins by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.44
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HOVAGTYPODGVJG-PZRMXXKTSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA by ITC method
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): Clc1ccc2/c(=N/CCCCCCCC/N=c3/c4ccc(Cl)cc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: WHHZVFMOVGVTHG-YIVISXGPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 549.55, ALogP 6.43, HBA 6, HBD 0, PSA 60.36, QED 0.23
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: QBTWRBDYIMWDCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 414.35, ALogP 3.36, HBA 7, HBD 3, PSA 132.8, QED 0.44
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)NC(C)(C)C)ncn3)cccc2s1
InChIKey: DFWCPUUEAHOEHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 544.56, ALogP 6.44, HBA 7, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: JISXMAUKSAFECY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.48, ALogP 4.69, HBA 7, HBD 4, PSA 147.91, QED 0.31
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2[nH]c1=O
InChIKey: QBFKAXSBCHLQJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.44, ALogP 4.42, HBA 8, HBD 3, PSA 148.77, QED 0.31
Compound (SMILES): Cn1cc(CC(N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): CN1C(=O)N(C)[C@@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)CC[N+]4(C)C)C1=O
InChIKey: UEKKREMMIOJMRO-VWLOTQADSA-O
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.51, ALogP 0.79, HBA 7, HBD 3, PSA 146.03, QED 0.41
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccs1
InChIKey: PAVJYVVZIJTAHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.68, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2nc(N)sc2C1
InChIKey: WIZIUHWXARABLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 429.63, ALogP 3.13, HBA 7, HBD 1, PSA 57.86, QED 0.7
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2nc(N)sc2C1
InChIKey: MTSRJJUOIYINNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 468.5, ALogP 4.42, HBA 6, HBD 1, PSA 48.63, QED 0.65
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: AHNMVVBJGPOWFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.66, ALogP 3.9, HBA 6, HBD 1, PSA 48.63, QED 0.62
Compound (SMILES): NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: LJXBRWHMXHBTHF-VKAVYKQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 19010.78 nM (pChEMBL 4.71999979019165)
Descriptors: MW 276.77, ALogP 1.89, HBA 4, HBD 1, PSA 56.2, QED 0.87
Compound (SMILES): NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UBJUTJSKBLDPOR-SDXDJHTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 484.17 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.8, ALogP 2.28, HBA 4, HBD 1, PSA 56.2, QED 0.88
Compound (SMILES): NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: YFZCRTGOTFAQNL-MNDPQUGUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 304.83, ALogP 2.67, HBA 4, HBD 1, PSA 56.2, QED 0.86
Compound (SMILES): NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: HKCWCYUGTZIPER-JZJYNLBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 1485.94 nM (pChEMBL 5.829999923706055)
Descriptors: MW 318.85, ALogP 3.06, HBA 4, HBD 1, PSA 56.2, QED 0.83
Compound (SMILES): NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: OLOJLUJCUZFPLE-UZYVYHOESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 4064.43 nM (pChEMBL 5.389999866485596)
Descriptors: MW 332.88, ALogP 3.45, HBA 4, HBD 1, PSA 56.2, QED 0.79
Compound (SMILES): NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UXJXXAOJZYIMOU-QOCHGBHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 127.94 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.91, ALogP 3.84, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccncc4)ncn3)cccc2[nH]c1=O
InChIKey: SPEZGVQUSUFDTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 519.44, ALogP 4.42, HBA 8, HBD 3, PSA 148.77, QED 0.31
Compound (SMILES): Nc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: GVJATBRTOXPQPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 415.34, ALogP 2.75, HBA 8, HBD 3, PSA 145.69, QED 0.46
Compound (SMILES): COCCNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: YYNXFZSNJFLEFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.42, ALogP 3.23, HBA 9, HBD 3, PSA 140.93, QED 0.35
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N[C@@H]4CCCO4)ncn3)cccc2[nH]c1=O
InChIKey: RBQDHWHGGZPTNU-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 485.43, ALogP 3.72, HBA 9, HBD 3, PSA 140.93, QED 0.39
Compound (SMILES): C#CCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2nc(N)sc2C1
InChIKey: GUCAXHFLECNGRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.6, ALogP 2.35, HBA 7, HBD 1, PSA 57.86, QED 0.69
Compound (SMILES): C#CCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2nc(N)sc2C1
InChIKey: AWFHSDHVMOYPMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.47, ALogP 3.65, HBA 6, HBD 1, PSA 48.63, QED 0.66
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2[nH]ncc2C1
InChIKey: LHOJVHKKDRWEEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.54, ALogP 2.8, HBA 4, HBD 1, PSA 38.4, QED 0.82
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2oncc2C1
InChIKey: SYVXHALPVYBOLF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 368.52, ALogP 3.07, HBA 5, HBD 0, PSA 35.75, QED 0.75
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nocc2C1
InChIKey: FVLVETKUEQQGET-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 368.52, ALogP 3.07, HBA 5, HBD 0, PSA 35.75, QED 0.75
Compound (SMILES): NCCCCCCCC/N=c1/c2ccccc2nc2n1CCCCCC2
InChIKey: AAGBKGWTUZNICF-GYHWCHFESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 3357.38 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.54, ALogP 4.35, HBA 4, HBD 1, PSA 56.2, QED 0.72
Compound (SMILES): O=C(CCCCC1CCSS1)NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VRAHJBQLGGBZGL-LVWGJNHUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 2837.92 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.09, ALogP 4.76, HBA 6, HBD 1, PSA 59.28, QED 0.43
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VDSHKVZXKLNIOW-RWEWTDSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 4581.42 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.12, ALogP 5.15, HBA 6, HBD 1, PSA 59.28, QED 0.38
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: URDLCVRXQXLMDY-PNHLSOANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 4385.31 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.14, ALogP 5.54, HBA 6, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCCN4CCOCC4)ncn3)cccc2[nH]c1=O
InChIKey: OHJXUHGHYSMZRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 528.5, ALogP 2.91, HBA 10, HBD 3, PSA 144.17, QED 0.33
Compound (SMILES): CC(C)CN1CCCCC1CNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: XVWRWBMMOYPTHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 568.6, ALogP 5.09, HBA 9, HBD 3, PSA 134.94, QED 0.27
Compound (SMILES): COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIKey: IAXLCGSBTVEGJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 487.44, ALogP 3.41, HBA 9, HBD 4, PSA 154.06, QED 0.23
Compound (SMILES): COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIKey: YQSRLPBNYNZCNV-NSHDSACASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 501.47, ALogP 3.8, HBA 9, HBD 4, PSA 154.06, QED 0.28
Compound (SMILES): Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIKey: JZMOAZXNIHAUEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.36, ALogP 2.94, HBA 8, HBD 4, PSA 158.82, QED 0.36
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RYTXLXDKGBGSQO-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.59, ALogP 4.26, HBA 4, HBD 1, PSA 41.73, QED 0.49
Compound (SMILES): N[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RYTXLXDKGBGSQO-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.59, ALogP 4.26, HBA 4, HBD 1, PSA 41.73, QED 0.49
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nnsc2C1
InChIKey: JICSOUQQDNPUEL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.58, ALogP 2.93, HBA 6, HBD 0, PSA 35.5, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nn[se]c2C1
InChIKey: PFIKDGAKWFWZIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.47
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2c[nH]nc2C1
InChIKey: MNBXINPRAIZJNI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.54, ALogP 2.8, HBA 4, HBD 1, PSA 38.4, QED 0.82
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: MOUMPLMHTHTRSN-FVDSYPCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 743.02 nM (pChEMBL 6.130000114440918)
Descriptors: MW 507.17, ALogP 5.93, HBA 6, HBD 1, PSA 59.28, QED 0.29
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VAVMWACIIVWIPI-WCTVFOPTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 1940.89 nM (pChEMBL 5.710000038146973)
Descriptors: MW 521.2, ALogP 6.32, HBA 6, HBD 1, PSA 59.28, QED 0.25
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: FXVZHGQXWALIBO-IKPAITLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 535.22, ALogP 6.71, HBA 6, HBD 1, PSA 59.28, QED 0.22
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCC/N=c1/c2ccccc2nc2n1CCCCCC2
InChIKey: IJVNXTLLQREAOE-GCUVURNUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 542.86, ALogP 7.22, HBA 6, HBD 1, PSA 59.28, QED 0.2
Compound (SMILES): COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)nc2N)n1
InChIKey: NVGCLOHABULKAE-JTQLQIEISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.46, ALogP 3.2, HBA 10, HBD 4, PSA 166.95, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: SPVLIWURVCWIKT-NDEPHWFRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.6, ALogP 4.95, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CO[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: SPVLIWURVCWIKT-MUUNZHRXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.6, ALogP 4.95, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C[C@@H](F)Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VXDRWSRRRHADME-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.56, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C[C@H](F)Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VXDRWSRRRHADME-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 468.56, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccccc1.Cl
InChIKey: SLQVHPCGONHBGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.26, ALogP 1.99, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc2[nH]ccc2c1
InChIKey: TYLOEMFGLQBHPE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS 3Clpro measured by rate of reaction
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: UKFMBLJGGNWPFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.58, ALogP 5.79, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): C=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: BEEXRDPWWKFYAY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.6, ALogP 5.51, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)SS1)C(N)=O
InChIKey: OWUWTNRTKGNXIY-GINGGRPQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst5 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1004.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSCC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: NPEOLRRQBJZIFT-QSEPGMEZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst5 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1060.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LSNCPDOPCVHFBM-GFDUUSBCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst5 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1177.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CCSSCC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OVOKPOUPCJMKAF-AOASHZSCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst5 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1205.43
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-OCZUONHDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human sst3 receptor expressed in CCL39 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-YXXMKNPKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-MRUYGLOCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-XQLDPLCWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1079.32
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-JLBWMKLDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-VLIXYCBKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-HPDSAWRDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-NAPJYLFMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ICTKRFHZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ACPZUUFISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ICTKRFHZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ACPZUUFISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-UAYIBRAQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-KABUIKOUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-UAYIBRAQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-KABUIKOUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-DABNOFJPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-HNPUDBNDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XVEYJZIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XILZHTRWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-XQYXZNFASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1135.38
Compound (SMILES): CC(=O)N[C@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-LRVFNMPTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst2 receptor expressed in CCL39 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1135.38
Compound (SMILES): CC(O)(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: AIFFHNCKAUEKKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.6, ALogP 4.99, HBA 4, HBD 1, PSA 35.94, QED 0.44
Compound (SMILES): CC(O)(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: RMWQLXLFYHDPRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444.62, ALogP 4.71, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JJFAOKMTNYBVNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.56, ALogP 4.5, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZFPHIEDKJKNXOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.58, ALogP 4.22, HBA 4, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): Oc1ccc2c3c1OC[C@H]1CC[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]34C1
InChIKey: JZJBSYXZSHJNQX-ULQLWLPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in ICR mouse whole brain
Measurement: IC50 = 57.29 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.45, ALogP 2.59, HBA 4, HBD 2, PSA 52.93, QED 0.87