lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: RJYWGOOFOASGOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 621.87, ALogP 6.53, HBA 7, HBD 0, PSA 80.67, QED 0.19
Compound (SMILES): C=C(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: CSCOWQRMRPBTSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 633.89, ALogP 6.7, HBA 7, HBD 0, PSA 80.67, QED 0.14
Compound (SMILES): CC(=O)NCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: DUXAJLNFRUGTRP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 122.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 664.9, ALogP 5.26, HBA 8, HBD 1, PSA 109.77, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: GAVOICPUHQICOB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 649.93, ALogP 7.17, HBA 7, HBD 0, PSA 80.67, QED 0.18
Compound (SMILES): CCCCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: QDLADSKESQSXNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 649.93, ALogP 7.31, HBA 7, HBD 0, PSA 80.67, QED 0.15
Compound (SMILES): CC(C)CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: RLOWMEOOGXHRCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 649.93, ALogP 7.17, HBA 7, HBD 0, PSA 80.67, QED 0.16
Compound (SMILES): CC(C)CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: FWJHBDBMRLMYEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 663.96, ALogP 7.56, HBA 7, HBD 0, PSA 80.67, QED 0.15
Compound (SMILES): C[N+](C)(CCNC(=O)C(=O)NCC[N+](C)(C)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]
InChIKey: PJULDAJZAGFSGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.47, ALogP 3.08, HBA 2, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: RVTWPOKVLZLSIF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](Cc3ccc4ccc(C[n+]5ccc6ccccc6c5)cc4c3)ccc2c1
InChIKey: ZHFUMQHTNVXJLM-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.54, ALogP 5.82, HBA 0, HBD 0, PSA 7.76, QED 0.32
Compound (SMILES): OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QMFGBEZGNANPPC-VIKDOMDASA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4 component 2 by surface plasmon resonance method
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 542.69, ALogP -0.54, HBA 12, HBD 8, PSA 178.53, QED 0.09
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: XDAYRUFVBXUGIK-XMODHHRKSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4 component 2 by surface plasmon resonance method
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.69, ALogP 0.49, HBA 11, HBD 7, PSA 158.3, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCCCCCCCCCCCCS)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: IRUGNGIDNXATAJ-AGTZLAJMSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4 component 2 by surface plasmon resonance method
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 583.74, ALogP -0.4, HBA 12, HBD 8, PSA 187.4, QED 0.08
Compound (SMILES): COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)c(F)c2)c1
InChIKey: XCYPPUAPQPUXSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Inhibition of rat TAAR1
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 420.51, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: FZPZGTIAZCNVFY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.42, ALogP 4.09, HBA 5, HBD 1, PSA 84.71, QED 0.63
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: KLFVWQCQUXXLOU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Antagonist activity at human TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 378.39, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCCC2
InChIKey: YJVCOVKCTYVELW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha ligand binding domain expressed in HEK293T cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.45, ALogP 4.37, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O
InChIKey: BCNKEBQQBXYCHE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUY3
Assay: Inhibition of Pseudomonas aeruginosa NAT using isoniazed substrate by acetyl-coA hydrolysis assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 346.43, ALogP 2.41, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccc(C3CCCC3)cc2)C1=O
InChIKey: WULAWOWBKGPGCA-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUY3
Assay: Inhibition of Pseudomonas aeruginosa NAT using isoniazed substrate by acetyl-coA hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.43, ALogP 2.41, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
InChIKey: AGOYDEPGAOXOCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HYWCKSHSBGMFFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: URDDZDCIBYBQCB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.39, ALogP 3.52, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HIPNUROOFUMNSU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NRYURYQHEDZXCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.39, ALogP 3.38, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NXJOSCHYVJGECZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.41, ALogP 3.77, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1cc(C(=O)Nc2nccs2)ccc1NC(=O)CC(C)(C)C
InChIKey: NLVRAFZOIMAUKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 331.44, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F
InChIKey: KEUJAGGJGBWRFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 353.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): O=C1CCc2c(Br)cccc21
InChIKey: UVVYFYLSZIMKMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase L100I mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.06, ALogP 2.58, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: HSJXVJRZFPZLSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase L100I mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.15, ALogP 1.63, HBA 4, HBD 0, PSA 61.6, QED 0.49
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)CCC2
InChIKey: OZQPZHZGJWHZRU-XYOKQWHBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase L100I mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 175.23, ALogP 2.37, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): COC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: LBEKFAUAYVGHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase L100I mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 220.06, ALogP 2.36, HBA 3, HBD 1, PSA 52.32, QED 0.58
Compound (SMILES): C=CCNc1scnc1S(=O)(=O)c1ccccc1
InChIKey: QLQXZGSSALZPDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase L100I mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.37, ALogP 2.57, HBA 5, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): O=C(c1ccncc1)c1ccc(Cl)cc1
InChIKey: YMTFKKLFLLAFNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase L100I mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 217.66, ALogP 2.97, HBA 2, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCc2ncccc21
InChIKey: RKYPEHTYXRPKFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase L100I mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 209.25, ALogP 2.41, HBA 2, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Cl)c1
InChIKey: JATLXGAUZPZTKI-PXNMLYILSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.84, ALogP 4.25, HBA 7, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: USOPBKQVIILZGG-CHHVJCJISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.8, ALogP 5.48, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Br
InChIKey: PMEAQKGKOGFUOS-CHHVJCJISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.25, ALogP 5.59, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(C(F)(F)F)c1
InChIKey: CDGHAZKBGHJYNI-PXNMLYILSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.39, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F
InChIKey: DTWGKFUSEYNFHI-DHDCSXOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.36, ALogP 4.83, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
InChIKey: CEHJREUZXNARDW-JAIQZWGSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.43, ALogP 4.84, HBA 6, HBD 1, PSA 88.42, QED 0.63
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c2ccccc12
InChIKey: LHEAAXNLFNVCGK-NDENLUEZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 4.75, HBA 7, HBD 1, PSA 90.93, QED 0.46
Compound (SMILES): COc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: JPTNNWGUNYMLDB-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): CC1=CC(=O)C(C(C)C)=CC1=O
InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant Plk2 (unknown origin)
Measurement: IC50 = 14720 nM (pChEMBL 4.829999923706055)
Descriptors: MW 164.2, ALogP 1.67, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: XGGTZCKQRWXCHW-WMTVXVAQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]GR205171 from human NK1 receptor in cortex homogenate by liquid scintillation counting
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 616.62, ALogP 6.65, HBA 3, HBD 0, PSA 47.1, QED 0.36
Compound (SMILES): Cc1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: FARGPDWBASZQBS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from human Mcl-1 after 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 336.35, ALogP 4.56, HBA 3, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): COc1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: MTVXIMCLUYDUHS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from human Mcl-1 after 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.35, ALogP 4.26, HBA 4, HBD 0, PSA 71.68, QED 0.71
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: LQPUNUIMIHGZEE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.4, ALogP 5.38, HBA 3, HBD 0, PSA 62.45, QED 0.63
Compound (SMILES): COc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: UQVOXUZIGHRSOD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.42, ALogP 4.62, HBA 4, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): CCC(C)(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: HFPAJOBPOFBWTH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human recombinant Bcl-2 after 30 mins by ELISA
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.53, ALogP 6.3, HBA 3, HBD 0, PSA 53.22, QED 0.51
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: FNSJVQXUTIKAPS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.41, ALogP 4.19, HBA 4, HBD 1, PSA 79.24, QED 0.7
Compound (SMILES): CO[C@@]12CC[C@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YHKUQEWICWSOTO-BSCZKGNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 374.44, ALogP 0.87, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Br)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: DUNBUPMREGAXTH-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.3, ALogP 3.8, HBA 6, HBD 3, PSA 126.56, QED 0.31
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: WPEBHFBKRCKQPE-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 4.63, HBA 6, HBD 3, PSA 126.56, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Oc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: IVOATEIGKYHDTK-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as maximum alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology in presence of 10 uM ATP
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 486.51, ALogP 4.83, HBA 7, HBD 3, PSA 135.79, QED 0.24
Compound (SMILES): Cc1c(N)cccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LTMOSACQMZBZDT-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human P2Y12 expressed in astrocytoma cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.45, ALogP 2.93, HBA 7, HBD 4, PSA 152.58, QED 0.29
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Antagonist activity against rat P2X1 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: FZKKCSCTZRPZIE-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 557.38, ALogP 4.27, HBA 10, HBD 4, PSA 177.26, QED 0.18
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(O)nc(O)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: GJMBLLXANUDGDH-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.48, ALogP 2.37, HBA 12, HBD 6, PSA 217.72, QED 0.14
Compound (SMILES): CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1CC(=O)O.O
InChIKey: AHWOGMYVGNUCOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.49, ALogP 4.29, HBA 3, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): COc1cccc2c1CC(C(=O)N[C@H]1C[C@@H]1c1ccccc1)CC2
InChIKey: GWFJJCPRJHUFIT-QIONWKSUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase in cell free system
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.42, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2nonc2c1
InChIKey: XLYDBSIMZKYIRB-OCCSQVGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase in cell free system
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 279.3, ALogP 2.51, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1nc2cc(NC(=O)N[C@H]3C[C@@H]3c3ccccc3)ccc2o1
InChIKey: HVLSJQKDRGRVML-CABCVRRESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in human HepG2 cells after 30 mins
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 307.35, ALogP 3.81, HBA 3, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): CN(C)c1ccc(CNC(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: TZFDVQWMLQOJIG-MSOLQXFVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.41, ALogP 3.11, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(NC1CCN(c2ccccc2)CC1)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OKBCQVXLHZLMAA-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in human HepG2 cells after 30 mins
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.45, ALogP 3.51, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-COPXMSODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-OSKDUBLUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C\c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-UHIGXLHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C\c2ccccc2)CC3)c1
InChIKey: SXKIHLPEUDLQGT-AHVZZWSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 333.48, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-NKLOVNSTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-NRGKQQJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-KSLSOLTPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-IXLCJGDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-IYRWTZQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-WYQCVQSYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H](C2)N(C[C@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-VIEYARBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: LQAXVQLRZQBAIG-XJAGKKIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 347.5, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RZZCVJKQCRSTKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1)c1ccccn1
InChIKey: MTELUFOIWGSEFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  750 nM (pChEMBL 6.125)
Descriptors: MW 386.24, ALogP 4.89, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(F)c1)c1ccccn1
InChIKey: NYDUFWZZLKDRLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  740 nM (pChEMBL 6.13100004196167)
Descriptors: MW 369.78, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UNOMPAQXSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR expressed in Escherichia coli
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIKey: RAHUOJTWCHPLKH-MOSHPQCFSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of recombinant MKP3 expressed in Escherichia coli
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 524.62, ALogP 2.98, HBA 9, HBD 1, PSA 107.19, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: CTJIZFFMITUMOP-NDENLUEZSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of recombinant MKP3 expressed in Escherichia coli
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 557.02, ALogP 3.23, HBA 9, HBD 1, PSA 116.42, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cccc(OC)c1
InChIKey: CNNXBNAKPOIAQM-NDENLUEZSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of recombinant MKP3 expressed in Escherichia coli
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.55, ALogP 2.27, HBA 9, HBD 1, PSA 116.42, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1c1cccs1
InChIKey: AWUJQOHTFHUCKE-PDGQHHTCSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of recombinant MKP3 expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.6, ALogP 2.89, HBA 10, HBD 0, PSA 88.35, QED 0.46
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCCF)CC3
InChIKey: VAURMGBDDSMOJD-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.37, ALogP 3.87, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: RONFPASSWXANLI-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.45, ALogP 4.37, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): CCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BVBIAGFWBHXIBM-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.8
Compound (SMILES): CCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WFXYNLKNMYICFR-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.63
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XPFXYWKICZQNES-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SMRWXTZCUTYMQO-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MMZBXOUZUBNDST-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.37, ALogP 3.2, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FVKWMLJXSQTSBS-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor low binding site by radioligand displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.45, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: SWSVYEJPIAYSGL-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor low binding site by radioligand displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.43, ALogP 4.27, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: LODBNYQJHVOXNX-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor low binding site by radioligand displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.43, ALogP 4.27, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: ZAJYDMAAHSFWGH-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor low binding site by radioligand displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.4, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FOMVFMMGQCMSQQ-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.37, ALogP 3.49, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Nc1ccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: TXJGVISTPOEKKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.46, ALogP 3.25, HBA 8, HBD 2, PSA 102.08, QED 0.54
Compound (SMILES): COc1ccc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: XZTYTIOLZIKUJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta after 15 mins
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.41, ALogP 1.5, HBA 10, HBD 2, PSA 124.2, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1
InChIKey: WCSNDONKXWSCEI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 258.29, ALogP 0.35, HBA 7, HBD 1, PSA 90.05, QED 0.83
Compound (SMILES): CCCC(=O)NO
InChIKey: CCBCHURBDSNSTJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 103.12, ALogP 0.29, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: PACYBDDVWCBGOG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.64, ALogP 2.52, HBA 8, HBD 1, PSA 126.56, QED 0.43
Compound (SMILES): CC(C)(C)Cc1c[nH]c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: WFOBNYAVMIYRCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: SQDJZWNPXIGNRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): NC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: TZBPRPRBMCXUQP-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain membranes
Measurement: Ki = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 326.25, ALogP 4.3, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): NC(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: VQDHOYFDFLRELQ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain membranes
Measurement: Ki = 77700 nM (pChEMBL 4.110000133514404)
Descriptors: MW 415.15, ALogP 4.52, HBA 2, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: YEAQNUMCWMRYMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 309.34, ALogP 2.29, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MMXMBYOYABEQHL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain membranes
Measurement: Ki = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 354.3, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: YBEMCESPHIGIAC-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain membranes
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 443.2, ALogP 5.12, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): [O-][S+](CCNCCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: QCMUGORVKCWDCX-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain membranes
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 377.55, ALogP 4.75, HBA 2, HBD 1, PSA 35.09, QED 0.41
Compound (SMILES): CN(C)CC[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: FYIWAHGCHKFPFG-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain membranes
Measurement: Ki = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 356.32, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NHCZEDDUCRWXKT-CJKZIAQFSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 889.02, ALogP -3.85, HBA 12, HBD 13, PSA 383.45, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor F/Y7.35A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16