lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(-n2cc(Cc3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WIMXXBHUJSFNRY-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 438.45, ALogP -0.35, HBA 12, HBD 4, PSA 156.26, QED 0.31
Compound (SMILES): CC(=O)N1C[C@H]2C[C@@](C)(c3cccc(O)c3)[C@@H](C)CN2C[C@@H]1c1ccccc1
InChIKey: LMORIEONNILCMK-ULOHNXOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.52, ALogP 3.96, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(C)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: KFASSAPEPBYWOW-RMVZNSSTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: DRPSVNHQYIQOPX-XDFFSJMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.63, ALogP 5.01, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: NVFASTTYRDVPEF-JNHGLSHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.51, ALogP 3.1, HBA 3, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HUPDWIIWCCBRMP-UHVFKWDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-MDFGKDKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): COc1cccc(/C(=C/CNC(C)=O)c2ccccc2)c1
InChIKey: SJNURYXTMIYOKB-WOJGMQOQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 281.36, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(Cl)c(CNc2nc(-n3cc(CC4CCCC4)nn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: FSJVLFODYBZABL-PTGPVQHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.04, ALogP 2.03, HBA 13, HBD 4, PSA 165.49, QED 0.23
Compound (SMILES): COc1cccc(/C(=C/CNC(=O)C2CCC2)c2ccccc2)c1
InChIKey: WKVTZNVDXILPSZ-DEDYPNTBSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Activity at human MT2 receptor expressed in NIH3T3 cells assessed as inhibition of MLT-stimulated [35S]GTPgammaS binding
Measurement: Kd = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 321.42, ALogP 4.04, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc(Cl)c(CNc2nc(N=[N+]=[N-])nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: XAQXKAIELUTQQX-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.85, ALogP 1.65, HBA 11, HBD 4, PSA 183.54, QED 0.23
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-ICGULJKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: FNOMTMVRTBHRET-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.36, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): C[C@H]1CN2C[C@@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-RAKJYXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-MZGVDSNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-WTYSZDEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-KMGZYFLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-FEWCVYDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@@H]2CCCCN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: QSNKCELEYRXWPD-RRQGHBQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 259.39, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CNc1nc(-n2cc(CC3CCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UVCPEXPHSCKQFM-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.47, ALogP -0.21, HBA 12, HBD 4, PSA 156.26, QED 0.41
Compound (SMILES): COc1cccc(C(CCNC(C)=O)c2ccccc2)c1
InChIKey: OJTOLFDTLADRFL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 283.37, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Oc1c(Br)cc(Br)cc1Br
InChIKey: BSWWXRFVMJHFBN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.8, ALogP 3.68, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): BrCC(Br)C1CCC(Br)C(Br)C1
InChIKey: PQRRSJBLKOPVJV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.8, ALogP 4.47, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: SPEFJYZGXZENAF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.37, ALogP 6.12, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1
InChIKey: LAFUMJMKVVCEGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 338.45, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cc(C(=O)NCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: DSRWIKGFKWYMAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 534.66, ALogP 4.96, HBA 7, HBD 3, PSA 110.81, QED 0.21
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3ccccn3)CC2)c1
InChIKey: MJWBNONYVUDZCQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 309.41, ALogP 2.96, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1cc(C(=O)NCCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PRXVIQMGMOKJKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 548.68, ALogP 5.35, HBA 7, HBD 3, PSA 110.81, QED 0.18
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: GNFQEPUBHMMSPE-QJPDEEHLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity on human VDR-mediated transcription of osteocalcin VDRE fused to thymidine kinase promoter/growth hormone reporter gene in CV1 cells
Measurement: ED50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.65, ALogP 7.23, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: CBDXXUZXRDBOGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.37, ALogP 1.99, HBA 5, HBD 2, PSA 68.28, QED 0.77
Compound (SMILES): COc1cc(C(=O)NCCCCCCCCC(=O)NNc2c3c(cc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYJPAVSBBNRJDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 561.72, ALogP 6.35, HBA 6, HBD 3, PSA 97.92, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ZIHQIMALTYQRGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.52, ALogP 4.22, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)C(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: CUKDGTJRZFQGCK-HBXJJCJFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity on human VDR-mediated transcription of osteocalcin VDRE fused to thymidine kinase promoter/growth hormone reporter gene in CV1 cells
Measurement: ED50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.67, ALogP 8.17, HBA 2, HBD 2, PSA 40.46, QED 0.24
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: JHEXIWJRXZGBMA-AFLZJIMUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity on human VDR-mediated transcription of osteocalcin VDRE fused to thymidine kinase promoter/growth hormone reporter gene in CV1 cells
Measurement: ED50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.71, ALogP 7.38, HBA 3, HBD 2, PSA 49.69, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C)c1ccc(Br)cc1)C1CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: OLQGYESZUNMFCC-KMAVCZJNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 705.72, ALogP 3.99, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: XOPHHKQWDWBCDG-DCSNJQJVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 729.7, ALogP 3.35, HBA 8, HBD 8, PSA 211.42, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: WBAKUPSUHRKONA-MNAPGUCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 722.71, ALogP 1.67, HBA 8, HBD 10, PSA 253.09, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: MGDHZAAGZWEIJU-CCMRYFRJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 680.63, ALogP 1.28, HBA 8, HBD 8, PSA 234.28, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RXTVQIZDVTYZLH-DLMOMKDTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 752.74, ALogP 4.13, HBA 7, HBD 8, PSA 206.98, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BGBJLVHKOHYLME-MNAPGUCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 723.7, ALogP 1.85, HBA 8, HBD 9, PSA 246.31, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDBRERAFHAOQBV-RYCFVGSHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 714.69, ALogP 3.04, HBA 8, HBD 7, PSA 204.08, QED 0.05
Compound (SMILES): COc1cc(CCC(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: LHUNFEXUROHDNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.58, ALogP 3.33, HBA 7, HBD 3, PSA 110.81, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: MYDLUAXWIJFAIL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 343.4, ALogP 2.59, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1cc(CCC(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYQHDYWZDYRZLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 506.6, ALogP 3.72, HBA 7, HBD 3, PSA 110.81, QED 0.34
Compound (SMILES): Nc1nc2[nH]cnc2c(=O)[nH]1
InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by fluorimetric titration analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 151.13, ALogP -0.77, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)c2nc[nH]c2[nH]1
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 152.11, ALogP -1.06, HBA 3, HBD 3, PSA 94.4, QED 0.45
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): COc1cc(C(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ORHYETPDBZUFJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.47, ALogP 3.9, HBA 6, HBD 2, PSA 81.71, QED 0.6
Compound (SMILES): COc1cc(CCC(=O)NCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: IOOCYIJIKUOHFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.63, ALogP 4.11, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): COc1cc(C(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: OFCBHLPUPDOGOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464.52, ALogP 3.01, HBA 7, HBD 3, PSA 110.81, QED 0.44
Compound (SMILES): COc1cc(CCC(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: UZTWTDUISHKFGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 534.66, ALogP 4.5, HBA 7, HBD 3, PSA 110.81, QED 0.22
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HHOZIIJUOGFCKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.55, ALogP 3.4, HBA 7, HBD 3, PSA 110.81, QED 0.4
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HZEYALYZZKPABJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 548.68, ALogP 4.89, HBA 7, HBD 3, PSA 110.81, QED 0.19
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: NFVPESCFFWEAEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.33, ALogP 5.53, HBA 4, HBD 1, PSA 76.37, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: PUMMPCXNEPHBNN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 325.41, ALogP 2.2, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: NJHQEWHCSIFEMP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 325.41, ALogP 2.45, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Concentration of compound required to inhibit the binding of radioligand [3H](R)-7-OH-DPAT to Dopamine receptor D3 in rat striatum
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): O=c1[nH]cnc2nc[nH]c12
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP Phe200Trp mutant expressed in Escherichia coli BL21 (DE3) by fluorimetric titration analysis
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 136.11, ALogP -0.35, HBA 3, HBD 2, PSA 74.43, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NNC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: QDPLYGJRLOCVME-SDHOMARFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 704.69, ALogP 3.14, HBA 8, HBD 8, PSA 203.22, QED 0.03
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)NN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: USHOYDAZJAGGNO-QGMKSFRFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 721.89, ALogP 1.8, HBA 10, HBD 8, PSA 229.52, QED 0.02
Compound (SMILES): CCOC(=O)C(CC(C)C)NC(=O)NN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: DLHYQNXCNZFAHS-DRNWNIILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 687.87, ALogP 1.61, HBA 10, HBD 8, PSA 229.52, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NNC(=O)Nc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: XTQUESUAWAQCON-HJOGWXRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.77, ALogP 2.15, HBA 8, HBD 8, PSA 203.22, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: TZODCMWFXOTDNK-FKBYEOEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 655.65, ALogP 3.44, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: GVTZNVAHOSYMTK-PRKPZBFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 669.68, ALogP 3.83, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDYLFWYFTHNPLS-GSDHBNRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 719.7, ALogP 3.73, HBA 8, HBD 8, PSA 211.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: AFEHWDXGHZSXGW-GSDHBNRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 703.7, ALogP 4.02, HBA 7, HBD 7, PSA 191.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: GPZZZKGHNBJWKG-VPEKBSMISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 679.69, ALogP 3.45, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: NNDYJWLIXNEDOW-FKBYEOEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 655.65, ALogP 3.44, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: CFOZOOXNCIABHM-FKBYEOEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 604.75, ALogP 2.27, HBA 7, HBD 7, PSA 191.19, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C)c1ccc(Br)cc1)C1CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: OLQGYESZUNMFCC-RYCFVGSHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 705.72, ALogP 3.99, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): COc1cc(C(=O)NCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: JJFPAWUNOIIHJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.58, ALogP 3.79, HBA 7, HBD 3, PSA 110.81, QED 0.29
Compound (SMILES): COc1cc(C(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PJWMHJCVVYVTMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.6, ALogP 4.18, HBA 7, HBD 3, PSA 110.81, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: GDQXRMJXFNQXMJ-QYHUGZLJSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Activity at human VPAC1 receptor in CHO cells by measuring cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3148.65
Compound (SMILES): COc1cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: JYTGRKGSBZXXDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 520.63, ALogP 4.57, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): CCC(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: RZXVFVRPSNXVEC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.4, ALogP 2.03, HBA 6, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1nsnc1OCCCOCCCOCCCOc1nsnc1-c1cccnc1
InChIKey: AKPSMQSQINOOPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 3.12, HBA 12, HBD 0, PSA 110.6, QED 0.29
Compound (SMILES): COc1nsc(OCCCOCCCOCCCOc2nsnc2-c2cccnc2)n1
InChIKey: NWZNQDANKXXDFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 3.12, HBA 12, HBD 0, PSA 110.6, QED 0.29
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: XNPQHVAEYPMNED-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1
InChIKey: JBJWLRHFBRZPOP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to human CXCR1 assessed as dissociation constant incubated for 6 to 24 hrs by radioligand binding assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)s1
InChIKey: FVNZKJFLVPSOMX-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.5, ALogP 3.37, HBA 7, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood by CD11b assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): Cc1ccc([C@@H](C)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1
InChIKey: ACYREHAZQPOKBX-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCL1-induced human neutrophil chemotaxis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 383.4, ALogP 2.51, HBA 7, HBD 3, PSA 111.88, QED 0.44
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)o1
InChIKey: LINCELSOWBPXFG-MRXNPFEDSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.44, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)o1
InChIKey: QPGNAJBQDXRPEA-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.46, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIKey: MYFOCPUZNAPZSE-NRFANRHFSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.49, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: MRECCTXLXCELBU-BXKMTCNYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.95, ALogP 6.31, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: PGDYOGMNQCUWMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.66, ALogP 1.64, HBA 14, HBD 0, PSA 119.41, QED 0.25
Compound (SMILES): COc1nsnc1OCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: IMKYINSUEJXTJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.5, ALogP 1.59, HBA 11, HBD 0, PSA 91.72, QED 0.55
Compound (SMILES): COc1nsnc1OCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: DMFXETUOWLUQID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.55, ALogP 1.61, HBA 12, HBD 0, PSA 100.95, QED 0.42
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCO)C1
InChIKey: ZSNOBCQCTZOWGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.48, ALogP 0.68, HBA 9, HBD 1, PSA 86.17, QED 0.51
Compound (SMILES): COc1nsc(OCCOCCOCCOCCOc2nsnc2C2C=CCCN2C)n1
InChIKey: PUNXWODWMDLZDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 487.6, ALogP 1.84, HBA 13, HBD 0, PSA 110.18, QED 0.26
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: CNXHSGKYYXSHMP-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.95, ALogP 6.44, HBA 3, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): O=C1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UCFITUSUJMLGAM-KGLIPLIRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.3, ALogP 1.65, HBA 5, HBD 1, PSA 103.99, QED 0.51
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R W279A mutant expressed in CHO cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)N3C2=O)c2ccccc12
InChIKey: GJUHMTILINLNQN-BTJLNZGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity against rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay relative to DHT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 317.35, ALogP 3.03, HBA 3, HBD 0, PSA 64.41, QED 0.76
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12
InChIKey: NHBIWLQQJPSMNP-CABCVRRESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR in MDA453 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 307.31, ALogP 1.61, HBA 4, HBD 1, PSA 84.64, QED 0.81
Compound (SMILES): COc1cccc(Cn2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c1
InChIKey: SVFXUUPHSNMZMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1)CCCC3
InChIKey: POYFPBLOVRVCKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 3.94, HBA 5, HBD 2, PSA 77.24, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(F)cc1)CCCC3
InChIKey: RDDFBAPIHCKOCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.45, ALogP 4.08, HBA 5, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1[N+](=O)[O-])CCCC3
InChIKey: OWDDOOZVDQHYQH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: CWDRVGKNJWGVJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc([N+](=O)[O-])cc1)CCCC3
InChIKey: QTWUJCCPMWZOOB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(C)cc1)CCCC3
InChIKey: QTVIWMLMXFVZIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.49, ALogP 4.25, HBA 5, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1OC)CCCC3
InChIKey: RYUHYOLRLQUVHQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc(OC)c1)CCCC3
InChIKey: SCKWNQRIZNNYFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): c1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): N#Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75