lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccccc2C(F)(F)F)c1
InChIKey: NBUORYOOVRDRSG-VQHVLOKHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration required to produce 50% inhibition of the response was determined; range-0.431.85 uM
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCO)C(C)(C)CCC1
InChIKey: JOSHOGBFUULHNI-LYKFAKFTSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to human recombinant His-MBP-tagged RBP4 (19 to 201 residues) expressed in Escherichia coli BL21(DE3)pLysS using biotin-aminohexanoic acid-CPSSHSSLTERHKILHRLLQEGSPS-CONH2 peptide as substrate assessed as dissociation constant preincubated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 343.51, ALogP 4.63, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Nc1sccc1C(=O)c1ccccc1
InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.27, ALogP 2.56, HBA 3, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: VIFRKOWCKUMHOG-IZZDOVSWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.41, ALogP 3.67, HBA 5, HBD 0, PSA 48, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Cl)[n+]([O-])c1
InChIKey: PDUDHZZXAYPQQK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.67, ALogP 1.93, HBA 3, HBD 2, PSA 76.27, QED 0.38
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(/C=C/C)c1OC
InChIKey: UOIQTDSJJJBQGF-YDFGWWAZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 310.4, ALogP 3.31, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc(Cl)[n+]([O-])c1
InChIKey: RFKIYQPLNFZGKK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.79, ALogP 3.49, HBA 2, HBD 1, PSA 56.04, QED 0.45
Compound (SMILES): C=CCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: RGQNCLHDKJDUKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 256.31, ALogP 1.8, HBA 5, HBD 2, PSA 87.05, QED 0.8
Compound (SMILES): CNC1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: HBHHFUIZPMLGCC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 261.37, ALogP 1.96, HBA 3, HBD 3, PSA 52.49, QED 0.76
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]cn1
InChIKey: BUCCIUNKBVPPSI-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 1.52, HBA 4, HBD 4, PSA 111.9, QED 0.51
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)O
InChIKey: LKTLFIMGQSMIDT-BNKUZUHGSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 332.18, ALogP 2.9, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCC[N+](C)(C)C)NC(=O)C(C)(C)C.[I-]
InChIKey: ZMMGOSBSIHIGTO-ZFLMLRCISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 512.8, ALogP 5.57, HBA 4, HBD 3, PSA 87.66, QED 0.11
Compound (SMILES): N=C(N)c1ccc(C[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)P(=O)(O)c2ccccc2)cc1
InChIKey: FKZWUFKVHFUMBK-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.54, ALogP 3.27, HBA 4, HBD 5, PSA 142.29, QED 0.14
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCN(C)C)NC(=O)C(C)(C)C
InChIKey: UAJCZBPGGHQBNM-QKTRXYFASA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 497.77, ALogP 5.42, HBA 5, HBD 3, PSA 90.9, QED 0.15
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCCN(C)C)NC(=O)C(C)(C)C
InChIKey: RDSRQFIVDVLDIZ-ZLGJCFISSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 511.79, ALogP 5.81, HBA 5, HBD 3, PSA 90.9, QED 0.13
Compound (SMILES): CC(c1csc2ccccc12)N(O)C(N)=O
InChIKey: AMMPGBYIKIGTPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@H](C(=O)O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: AMTRDAGYBPKFPS-GRCLCJPMSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1595.83
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LGJAFDOWLBEYOQ-NDOCVWRHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 926.14, ALogP 3.34, HBA 7, HBD 10, PSA 259.29, QED 0.05
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWCGKHLZPNFSY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 261.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC12CCC(N)C(CO)(Cc3ccc(O)cc31)C2
InChIKey: TYULFMDMDFGHME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 247.34, ALogP 1.7, HBA 3, HBD 3, PSA 66.48, QED 0.71
Compound (SMILES): CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: LCGRSLFZYGRZGX-BDTNELKKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 777.94, ALogP 0.01, HBA 10, HBD 8, PSA 252.38, QED 0.08
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)c(OC)c1
InChIKey: NIBGUYJNZFITBL-CSKARUKUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration required to produce 50% inhibition of the response was determined; range-0.461.81 uM
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: QQVCTYISHLKPPR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 469.63, ALogP 5, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: FBZSHCHGNUZBDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.64, ALogP 4.84, HBA 4, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): COc1ccc(C(=O)CCc2cccc([N+](C)(C)Cc3ccccc3)c2)cc1OC.[Br-]
InChIKey: VVWXNGIIQUHYII-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 404.53, ALogP 5.29, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): COc1ccc(C(=O)CCc2cccc([N+](C)(C)C)c2)cc1OC.[Br-]
InChIKey: RWGFBXYIJXUAEW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.43, ALogP 3.72, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1ccc(Cl)[n+]([O-])c1
InChIKey: WUYOUADFBDRPLL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.56, ALogP 2.83, HBA 2, HBD 1, PSA 56.04, QED 0.38
Compound (SMILES): C=CC[N+](C)(C)c1ccc(OCC(=O)c2ccc(OC)c(OC)c2)cc1.[Br-]
InChIKey: JMEQOTLHOPXGLF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 3.72, HBA 4, HBD 0, PSA 44.76, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)[n+]([O-])c2)cc1
InChIKey: ULDKOPGQRVFVCU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.78, ALogP 3.52, HBA 2, HBD 1, PSA 56.04, QED 0.52
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFDHCUNXEPNTLZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 498.67, ALogP 5.23, HBA 4, HBD 0, PSA 53.73, QED 0.36
Compound (SMILES): NCCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]cn1
InChIKey: FFJQEWTUFSJPIY-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 1.63, HBA 5, HBD 5, PSA 137.92, QED 0.3
Compound (SMILES): CN(CCCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: UFICFJNNTWVADE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.97, ALogP 5.32, HBA 3, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: SQCNBRHPDWAEHY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.69, ALogP 5.6, HBA 4, HBD 0, PSA 64.41, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CS(=O)(=O)CCCc1ccccc1
InChIKey: LKJBYCXPZZJYGW-AJVLTAKJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 615.75, ALogP 1.84, HBA 7, HBD 4, PSA 175.81, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CSCCCc1ccccc1
InChIKey: YILOECGGEHYBNX-AJVLTAKJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.75, ALogP 3.16, HBA 6, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNCCc1ccccc1
InChIKey: FKRXECWXOZRRNL-AFWZDCSMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 552.67, ALogP 1.63, HBA 6, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)OC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: PSJOYKASTCTBMB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 521.66, ALogP 5.78, HBA 5, HBD 0, PSA 73.64, QED 0.39
Compound (SMILES): Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: QILUJNITRUUHBK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 481.64, ALogP 4.6, HBA 4, HBD 2, PSA 76.36, QED 0.46
Compound (SMILES): CC(c1sc2ccccc2c1Cl)N(O)C(N)=O
InChIKey: ZZWPKUZQVSNZSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.74, ALogP 3.39, HBA 3, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)NCCO
InChIKey: XFFOHYIARWNWEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 280.35, ALogP 2.36, HBA 4, HBD 3, PSA 72.8, QED 0.59
Compound (SMILES): Cc1ccc(N2CCNCC2)c2occc12
InChIKey: UCNFTIGXPRJLHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 216.28, ALogP 2.15, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): Brc1coc2c(N3CCNCC3)cccc12
InChIKey: OMXMAEZJPXGDCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.15, ALogP 2.6, HBA 3, HBD 1, PSA 28.41, QED 0.87
Compound (SMILES): Cc1coc2c(N3CCNCC3)cccc12
InChIKey: AOXVGMLNSHXMQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 216.28, ALogP 2.15, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): CCCCOc1ccc(C(C)N(O)C(C)=O)cc1
InChIKey: BQOAJAIUXPRROV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.33, ALogP 3.16, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CC(C)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIKey: BHZNWCVELYRWOJ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 625.77, ALogP 6.81, HBA 5, HBD 3, PSA 101.04, QED 0.13
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: CAQMZXXSQMJODK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.64, ALogP 5.61, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: GNTYQHBOBNXATQ-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 2.6, HBA 4, HBD 4, PSA 120.52, QED 0.43
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2cccc3[nH]ccc23)CC1
InChIKey: RYDKSVOIYJIUMD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 492.67, ALogP 6.47, HBA 3, HBD 1, PSA 42.58, QED 0.35
Compound (SMILES): COc1ccc(C(=O)COc2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1OC.[Br-]
InChIKey: AXJBMINJWJMKKL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 4.73, HBA 4, HBD 0, PSA 44.76, QED 0.38
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: LXIQLCKAIYEIEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.66, ALogP 5.39, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)COC(=O)CCc1ccccc1
InChIKey: GVTHNXFMWGWNOV-ODDWRRRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 581.67, ALogP 1.97, HBA 7, HBD 4, PSA 167.97, QED 0.21
Compound (SMILES): CC(c1cc2cccc(Cl)c2s1)N(O)C(N)=O
InChIKey: YRTPFOANHOXENX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.74, ALogP 3.39, HBA 3, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)NCCCCCO
InChIKey: CPABFTWITIHUPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.43, ALogP 3.53, HBA 4, HBD 3, PSA 72.8, QED 0.41
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)NCc1ccccc1
InChIKey: OPKMOMLBGMFHNK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.42, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): Cc1ccccc1OCC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: FNERFHNEKHXCAW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 382.48, ALogP 4.06, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): COc1ccc(N2CCNCC2)cc1
InChIKey: MRDGZSKYFPGAKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12
InChIKey: YAZFQMGHZPMSNZ-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 3.12, HBA 4, HBD 5, PSA 136.31, QED 0.25
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO-induced beta-arrestin-2 recruitment at mu opioid receptor-1 (unknown origin) expressed in CHO cells preincubated for 30 mins followed by DAMGO addition measured after 90 mins by beta-galactosidase complementation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.5, ALogP 2.87, HBA 7, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFQMAIZBNWWGPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-DRYRGIGMSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to human recombinant His-MBP-tagged RBP4 (19 to 201 residues) expressed in Escherichia coli BL21(DE3)pLysS using biotin-aminohexanoic acid-CPSSHSSLTERHKILHRLLQEGSPS-CONH2 peptide as substrate assessed as dissociation constant preincubated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIKey: ZDSRCGGVWAFNMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.67, ALogP 6.47, HBA 3, HBD 1, PSA 42.58, QED 0.35
Compound (SMILES): C=C(C)C[N+](C)(C)c1cccc(O)c1.[Br-]
InChIKey: RRPMQMRUEOLDST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.28, ALogP 2.54, HBA 1, HBD 1, PSA 20.23, QED 0.58
Compound (SMILES): C=C(C)C[N+](C)(C)c1ccccc1O.[Br-]
InChIKey: VFAXFIVWARGRRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.28, ALogP 2.54, HBA 1, HBD 1, PSA 20.23, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CCc2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1OC.[Br-]
InChIKey: BIUZXTJQUBOUIP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.53, ALogP 5.29, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: DJTKZXWZMWHUDH-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(SCc2ccccc2)cc1
InChIKey: WARMFKFSFBIBIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 301.41, ALogP 4.28, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CC(C)C(=O)N(O)C(C)c1ccc(OCc2ccccc2)cc1
InChIKey: TVONVJMSMXDELB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.4, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): NC(=O)N(O)CC#Cc1ccc(Oc2ccc(F)cc2)o1
InChIKey: LMKILXJEWYALMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.25, ALogP 2.33, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: OLZHFFKRBCZHHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.28, ALogP 2.72, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JZSYDTXBIMSNGM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested for inhibiting [3H]pirenzepine Binding to Muscarinic receptor (M1) receptor in Rat Cortex Homogenates
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 364.46, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): Fc1cc(N2CCNCC2)c2occc2c1
InChIKey: QRDPMRFJBZFVDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 220.25, ALogP 1.98, HBA 3, HBD 1, PSA 28.41, QED 0.8
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: PGLMCDFGQNAYCR-RMKNXTFCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 343.34, ALogP 3.52, HBA 6, HBD 0, PSA 87.9, QED 0.33
Compound (SMILES): CC(C)CC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PMEHBRFAMNGGEP-VYIIXAMBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.47, ALogP 2.87, HBA 3, HBD 4, PSA 82.19, QED 0.55
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: UNMJSSQZDQBGDS-OCFLPWLCSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 915.11, ALogP 1.36, HBA 9, HBD 11, PSA 340.7, QED 0.03
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2
InChIKey: BIHUYFMOJNBLCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 284.36, ALogP 2.25, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc2c1OCO2
InChIKey: KUCXTHHJKATBCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 288.31, ALogP 1.36, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: DCRSGBFAFLZIKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 298.39, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: TYRPKYSOJTWTJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 284.36, ALogP 2.12, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C34CCN(C)C(C2)[C@]42C=C[C@@]1(OC)[C@@H]([C@@](C)(O)CCc1ccc(O)cc1)C2
InChIKey: PCDVNUSHMPVTOE-HYIJIBOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for the inhibition of [3H]naltrexone binding to Opioid receptor mu 1 in rat brain homogenates.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.64, ALogP 4, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SMLLMWDCKCAQKV-GAFQZNBDSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1622.85
Compound (SMILES): C#CCOc1ccc(CC[C@](C)(O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5C23CCN(C)C4C6)cc1
InChIKey: BMDPYWQQCYKUEQ-MIDKIABVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for the inhibition of [3H]naltrexone binding to Opioid receptor mu 1 in rat brain homogenates.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 541.69, ALogP 4.31, HBA 6, HBD 1, PSA 60.39, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CCc2ccc([N+](C)(C)C)cc2)cc1OC.[Br-]
InChIKey: LQMBUTGLJQYGAL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.43, ALogP 3.72, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2)cc(OC)c1OC
InChIKey: MFDFEQQOFGIZAS-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-]
InChIKey: BDHFKXHNMQPNQB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.36, ALogP 1.89, HBA 4, HBD 1, PSA 90.18, QED 0.68
Compound (SMILES): Clc1ccc(C(CCNCCCCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: ZJIDIEKNIVXLLL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.94, ALogP 4.98, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)COC(=O)NCc1ccccc1
InChIKey: GFFIQGSPZYRGPI-SBJNEVENSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 582.65, ALogP 1.72, HBA 7, HBD 5, PSA 180, QED 0.2
Compound (SMILES): Cc1nc(-c2ccncc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: IFESUQBEIVOUSO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 560.75, ALogP 6.45, HBA 6, HBD 0, PSA 65.46, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: NZFYIDWRHCRROY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 559.76, ALogP 7.06, HBA 5, HBD 0, PSA 52.57, QED 0.25
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: FUVHGJXBAITLDM-BIUJTGHWSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 830, ALogP 2.33, HBA 8, HBD 9, PSA 276.3, QED 0.04
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c(OC)c1
InChIKey: YSYWPONDQFMMTC-BQYQJAHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration required to produce 50% inhibition of the response was determined; range-0.541.16 uM
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.33, ALogP 4.63, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@](C)(O)[C@H](CC(C)C)CN1CC2
InChIKey: YAAPCPQDGSHWSB-WRWLIDTKSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular monoamine transporter 2 (VMAT2)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 333.47, ALogP 3.42, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): CN(C)C(=O)c1ccccc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KLFXUVZSZBYWAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 524.71, ALogP 5.69, HBA 4, HBD 0, PSA 47.1, QED 0.42
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: USKHZVUKGMGKMN-IPLXQDJTSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 744.89, ALogP 3.3, HBA 7, HBD 7, PSA 211.9, QED 0.1
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@](O)(C(C)(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: KJFMTWUSGJYIOO-BOCKYXSRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular monoamine transporter 2 (VMAT2)
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 375.55, ALogP 4.45, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): CCC[C@]1(O)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(C)C
InChIKey: IARHALMJEVDPDT-JUXOCIIHSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular monoamine transporter 2 (VMAT2)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.53, ALogP 4.2, HBA 4, HBD 1, PSA 41.93, QED 0.82
Compound (SMILES): C=CCOc1ccc(CC[C@](C)(O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5C23CCN(C)C4C6)cc1
InChIKey: CVOGJHCKKMXLND-MIDKIABVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for the inhibition of [3H]naltrexone binding to Opioid receptor mu 1 in rat brain homogenates.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.7, ALogP 4.86, HBA 6, HBD 1, PSA 60.39, QED 0.46
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)ccc1O
InChIKey: GCVVFJQMEBKWCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.31, ALogP 1.67, HBA 5, HBD 3, PSA 98.05, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ATQZLXCPGRCBSZ-RZKYVOMISA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 844.97, ALogP -0.31, HBA 9, HBD 11, PSA 354.69, QED 0.03
Compound (SMILES): CCC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)[C@@H](C)CC
InChIKey: KEJZDCMBBMEBSN-QJTPPLBGSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 683.86, ALogP -1.87, HBA 8, HBD 10, PSA 311.6, QED 0.03
Compound (SMILES): CCC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)[C@@H](C)CC
InChIKey: WNMJJSOJFSGNGI-GAXORZTASA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 759.95, ALogP -0.65, HBA 8, HBD 10, PSA 311.6, QED 0.03
Compound (SMILES): N=C(CCCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: BODDNEXOKSACRX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]pyrilamine from histamine H1 receptor in male Sprague-Dawley rat brain membranes
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.91, ALogP 4.57, HBA 3, HBD 3, PSA 77.45, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: MVVBMTAWECNSCX-IFFUJQLBSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1707.96
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: RFGZTVPEILNJDL-NRFANRHFSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.78, HBA 3, HBD 3, PSA 83.22, QED 0.54
Compound (SMILES): O=C(N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ACCMOVKLHALALF-OALUTQOASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 441.51, ALogP 2.5, HBA 5, HBD 5, PSA 120.52, QED 0.33
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(F)cc2)c(OC)c1
InChIKey: OJHYANRTZZNWTR-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.33, ALogP 3.75, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: STEYJZQRPPIMHU-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 407.51, ALogP 4.17, HBA 3, HBD 3, PSA 83.22, QED 0.5
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCCCN
InChIKey: UFBGJICNPAXIJT-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 2.71, HBA 4, HBD 4, PSA 109.24, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(=O)O
InChIKey: IIRJFVOPVAWNSL-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 2.05, HBA 4, HBD 4, PSA 120.52, QED 0.53
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2ccccc2)CC1
InChIKey: FMYPVSDFWPESIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.63, ALogP 5.98, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): CCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: RDVWHSCDZBZWKT-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 564.78, ALogP 5.99, HBA 7, HBD 3, PSA 104.21, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: ZWPAONRBGWEHFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 467.66, ALogP 6.29, HBA 3, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(Br)cc3)CC2)CC1
InChIKey: UWYRPZAYLGOTBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 484.48, ALogP 5.64, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CC[C@]1(O)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(C)C
InChIKey: TUNMGCULOKMBNJ-BLIXFSHQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular monoamine transporter 2 (VMAT2)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.88