lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: ZOSJGYJNTJABMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.91, ALogP 0.59, HBA 8, HBD 1, PSA 88.27, QED 0.64
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: IZZYMZMFVIGDTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 412.49, ALogP 0.33, HBA 8, HBD 1, PSA 88.27, QED 0.59
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: CGFQYESPMKJYLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.94, ALogP 0.98, HBA 8, HBD 1, PSA 88.27, QED 0.57
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: BUYJPECXLSATLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.43, ALogP 0.18, HBA 7, HBD 1, PSA 85.03, QED 0.71
Compound (SMILES): CCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: BBRMJCAPNGJKEM-AQASXUMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 251.41, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: VTHDBKWCMXGCAR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.28, ALogP 2.2, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): CCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: RQZGKGURVNBHPS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 2.98, HBA 4, HBD 1, PSA 80.67, QED 0.38
Compound (SMILES): CCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: ZIFGGKAWZJCJSY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.36, ALogP 3.37, HBA 4, HBD 1, PSA 80.67, QED 0.36
Compound (SMILES): CCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: KVMOIGGQFIAKFX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 310.39, ALogP 3.76, HBA 4, HBD 1, PSA 80.67, QED 0.34
Compound (SMILES): CCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: QQXCUACNIJHCDI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 324.42, ALogP 4.15, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: KAEZUCMIGJWRNA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 352.47, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: AVCKXTBTQNIPQF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 366.5, ALogP 5.32, HBA 4, HBD 1, PSA 80.67, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: YQVBLGRCRJBAGX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.53, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: QVTCGJSULDGKCO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.58, ALogP 6.49, HBA 4, HBD 1, PSA 80.67, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: ISMLXUVVBRLIPH-KTKRTIGZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 406.56, ALogP 6.27, HBA 4, HBD 1, PSA 80.67, QED 0.13
Compound (SMILES): CNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: QJAQMNJNQKHFGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA
Measurement: Ki = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 318.83, ALogP 3.32, HBA 2, HBD 2, PSA 43.42, QED 0.83
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: CLSOANYZXBPPHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA
Measurement: Ki = 26880 nM (pChEMBL 4.570000171661377)
Descriptors: MW 332.86, ALogP 3.71, HBA 2, HBD 2, PSA 43.42, QED 0.84
Compound (SMILES): CCCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: OYZOABKCEIYFIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA
Measurement: Ki = 33250 nM (pChEMBL 4.480000019073486)
Descriptors: MW 346.89, ALogP 4.1, HBA 2, HBD 2, PSA 43.42, QED 0.82
Compound (SMILES): CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc[nH]1
InChIKey: CJTHMEMTOLJQLE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 2.68, HBA 3, HBD 2, PSA 52.65, QED 0.86
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc[nH]1
InChIKey: FLVTUMNZUXUUEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.44, ALogP 3.07, HBA 3, HBD 2, PSA 52.65, QED 0.85
Compound (SMILES): CCCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc[nH]1
InChIKey: HDNWRKLZTXZHSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB
Measurement: Ki = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 342.47, ALogP 3.46, HBA 3, HBD 2, PSA 52.65, QED 0.82
Compound (SMILES): COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc[nH]3)C2)cc1
InChIKey: PYGUTGPRQBDIHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver MAOB
Measurement: Ki = 37120 nM (pChEMBL 4.429999828338623)
Descriptors: MW 376.49, ALogP 4.57, HBA 3, HBD 2, PSA 52.65, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BGGTUZUVWQJOOJ-CKWXOEDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1136.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HTNOITRQNGWBCW-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1192.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1210.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PWPFRWYBVBHLLB-HBTMXKHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1226.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HZMLMXFDGHXQOO-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1192.27
Compound (SMILES): CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ANWNICGWIMZWIK-UPKFDLETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1206.3
Compound (SMILES): c1ccc2c(CCO[C@@H]3CCCC[C@H]3N3CCOCC3)cccc2c1
InChIKey: JQQLXARPNNPHPC-FGZHOGPDSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human potassium channel Kv1.5 by patch-clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.48, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Clc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCOCC2)cc1Cl
InChIKey: XYNMOULGJNGXPD-QZTJIDSGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human potassium channel Kv1.5 by patch-clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.31, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O=C1CCN([C@@H]2CCCC[C@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-FGZHOGPDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human heart sodium channel Nav1.5 by patch-clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O
InChIKey: NLTOTZSPOYWSSP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase by fluorimetric high throughput method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(O)cc3O2)cc1CC=C(C)C
InChIKey: FPCMTBOAYZALFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 338.4, ALogP 4.62, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: OAAPAFSEMHJNTF-BJMVGYQFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(OC)cc3O2)cc1
InChIKey: YAEYGSBLDUIDTP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): O=C1CCN([C@H]2CCCC[C@@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-VXKWHMMOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human potassium channel Kv1.5 by patch-clamp method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CCC(C)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIKey: WUSUIPCZTUWOIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 312.41, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cl.NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: RVKVVMXTPQCCIX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): Cl.NCCc1ccc(Oc2ccccc2)cc1
InChIKey: DDPZOCJKUCGMIQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 213.28, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cl.NCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: UFLUBZOANZCOMO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 243.31, ALogP 3.21, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CN(C)CCCOc1ccc(Oc2ccccc2)cc1.Cl
InChIKey: AVVMRCDRNBRCJJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 271.36, ALogP 3.81, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): Cl.NCCCOc1cccc(Oc2ccccc2)c1
InChIKey: FXQIACHUCDDENF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 243.31, ALogP 3.21, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CNCCCOc1ccc(Oc2ccccc2)cc1.Cl
InChIKey: UXMOODBIEZMGHC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 257.33, ALogP 3.47, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): Cl.NCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SOAGCQGIZZDMLE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.31, ALogP 2.17, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): Cl.NCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ALNYSTUMOZNCIA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.33, ALogP 2.56, HBA 3, HBD 2, PSA 64.35, QED 0.79
Compound (SMILES): Cl.NCCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SNFNDCNGADACGC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): Cl.NCCCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: OHRFHYAPCLBOPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 298.39, ALogP 3.34, HBA 3, HBD 2, PSA 64.35, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: PHOYTYCEPDQPRG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: HOQBCXZJDHTGBV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CN(C)CCCCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: QCMAQSVILKGFOL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.41, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CN(C)CCCCCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: IHMVANALPHZKRS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.44, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Cl.NCC(c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: APTYMINYEAZQBG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 4.57, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cl.NCC(c1ccccc1)c1cccc(Oc2ccccc2)c1
InChIKey: HXFAGZRJCFZXLX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 4.57, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cl.c1ccc(Oc2ccc3c(c2)C(c2ccccc2)CNCC3)cc1
InChIKey: KHTLQJGQVIMNML-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 4.76, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Cl.c1ccc(Oc2ccc3c(c2)CCNCC3c2ccccc2)cc1
InChIKey: ZXPVCTZCMXQKMA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 4.76, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC(C)(CN)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: KNUYDDKACABLFK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.33, ALogP 3.72, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(CN)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: RIDQAFGCXDLLJP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 227.31, ALogP 3.54, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): Cl.NCC(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: ZYXWEPHFDGARII-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.4, ALogP 4.76, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): Cl.NCC(C#Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: SMOHEJYMYJPXNW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 4.57, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): Cl.NCCc1ccc(Oc2ccccc2)c2ccccc12
InChIKey: ZPTHAVAISLYUGA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 263.34, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cl.NCC(c1ccccc1)c1ccc(O)c2ccccc12
InChIKey: ALKVUXCRWMJADM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 3.64, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): COc1ccc(C(CN)c2ccccc2)c2ccccc12.Cl
InChIKey: UYHMDVUOXHJPPH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.37, ALogP 3.94, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): Cl.NCC(c1ccccc1)c1ccc(Oc2ccccc2)c2ccccc12
InChIKey: QRXWCYYCRSGUGS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 5.72, HBA 2, HBD 1, PSA 35.25, QED 0.5
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LJUZIHDRCVUPHL-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 585.71, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILQNJTWDEDHFTC-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: WGUOAUNVYIRMQJ-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 3451 nM (pChEMBL 5.460000038146973)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: GBRVPIBAPYVZMY-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJYUYBYISGYHKS-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: UOAMTSKGCBMZTC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.49, ALogP 5.6, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KIPQYPCUMMQKJB-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NGVFBRDVYVEPFY-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 601.7, ALogP 1.21, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VSPCTLNQMKBUFW-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 629.76, ALogP 1.82, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
InChIKey: KFLSQRYJYCLKBS-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
InChIKey: NHSNBLRALWOIIA-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AAXFHBRSEVMRCW-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FZEQHIVEBCRYJC-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 641.81, ALogP 2.68, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): Cc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMMDWGMVKHLYTG-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 627.79, ALogP 2.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PUIMPGYMFMJIOK-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 655.84, ALogP 3.24, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1
InChIKey: XYBSIYMGXVUVGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.8, ALogP 6.53, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1
InChIKey: WHPVYXDFIXRKLN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 564.69, ALogP 7.29, HBA 1, HBD 0, PSA 9.23, QED 0.35
Compound (SMILES): CC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: AFRPVDHJWCJLNM-SLBCVNJHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta galactosidase
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): OC[C@@H]1C[C@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIKey: FKQQQROPNALGDM-ARADLNFTSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus (strain ATCC 43494 / DSM 8903)
UniProt: A4XI97
Assay: Inhibition of Caldicellulosiruptor saccharolyticus beta galactosidase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 219.24, ALogP -3.12, HBA 6, HBD 5, PSA 104.39, QED 0.34
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIKey: FKQQQROPNALGDM-ZLFMKPOPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta galactosidase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 219.24, ALogP -3.12, HBA 6, HBD 5, PSA 104.39, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
InChIKey: JODRRUQCPGURFJ-CPNJWEJPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccc(F)cc4)CC3)C1CO2
InChIKey: CVKQUGPVDVFRAT-ONEGZZNKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): Nc1ccccc1Cl
InChIKey: AKCRQHGQIJBRMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 127.57, ALogP 1.92, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCOC(=O)c1ccccc1C(=O)OCC
InChIKey: FLKPEMZONWLCSK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.24, ALogP 2.04, HBA 4, HBD 0, PSA 52.6, QED 0.73
Compound (SMILES): CCC(C)c1ccccc1OC(=O)NC
InChIKey: DIRFUJHNVNOBMY-UHFFFAOYSA-N
Target: Ace-orthologous acetylcholinesterase (SINGLE PROTEIN), Nephotettix cincticeps
UniProt: Q9NJH6
Assay: Inhibition of drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 207.27, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.35, ALogP 3.58, HBA 6, HBD 0, PSA 53.47, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: CNKHSLKYRMDDNQ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.82, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1
InChIKey: HPNSNYBUADCFDR-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.52, ALogP 4.52, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: NISLLQUWIJASOV-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.37, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): c1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIKey: YGJVZCBHFFYTPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.35, ALogP 2.95, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): C=Cc1c(-c2ccccc2)nn(CCCC)c(=O)c1N
InChIKey: PTSMMFFDBIGIGG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.94, HBA 4, HBD 1, PSA 60.91, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at Androgen receptor (unknown origin) transfected in mouse C2C12 cells measured by luciferase reporter assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): Cc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: INWVYYLEFLPGMU-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.74, ALogP 1.9, HBA 3, HBD 1, PSA 67.57, QED 0.86
Compound (SMILES): Cc1c(N2C[C@@H]3[C@H](O)CC[C@@H]3C2=O)ccc(C#N)c1Cl
InChIKey: CUPZZXGHRQKNST-GMXVVIOVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.75, ALogP 2.25, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIKey: CISLHASSAIGRLX-DUFXMDAXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 305.77, ALogP 2.28, HBA 3, HBD 1, PSA 67.57, QED 0.87
Compound (SMILES): CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-CORIIIEPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-WCFLWFBJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@H]2C)ccc(C#N)c1Cl
InChIKey: CISLHASSAIGRLX-LJWDBELGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 305.77, ALogP 2.28, HBA 3, HBD 1, PSA 67.57, QED 0.87
Compound (SMILES): CC[C@@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-OSAQELSMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-DRZSPHRISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIKey: CISLHASSAIGRLX-MRCXROJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.77, ALogP 2.28, HBA 3, HBD 1, PSA 67.57, QED 0.87
Compound (SMILES): CC[C@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-NJZAAPMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-KGYLQXTDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): CC[C@@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-UXIGCNINSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-WXHSDQCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl
InChIKey: RSDGTWFEQYRSGQ-BMFZPTHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 333.82, ALogP 2.92, HBA 3, HBD 1, PSA 67.57, QED 0.9
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NGGBGFKKADSXPM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1
InChIKey: WFOFPVXMPTVOTJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as ratio of cellular protein product over substrate after 72 hrs
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.82, ALogP 3.68, HBA 7, HBD 0, PSA 77.17, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VJRBXIHTQMRKQY-JXSIFGCMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM 09151-2 from dopamine D2 receptor in lamb striatum membrane after 2 hrs
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 628.75, ALogP 2.52, HBA 5, HBD 4, PSA 140.63, QED 0.29
Compound (SMILES): CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC(C(N)=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: SEGYWWXDIPIQNQ-XRPSMJEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM 09151-2 from dopamine D2 receptor in lamb striatum membrane after 2 hrs
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 735.82, ALogP 3.26, HBA 7, HBD 4, PSA 183.77, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N1c2ccccc2C[C@H]1C(N)=O
InChIKey: OSBIAWPZBNFCQQ-ODNYIURZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM 09151-2 from dopamine D2 receptor in lamb striatum membrane after 2 hrs
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 703.8, ALogP 3.26, HBA 7, HBD 4, PSA 183.77, QED 0.14