lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
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: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 325.41, ALogP 2.45, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: YZQPIPKDFBKFLH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.38, ALogP 3.16, HBA 3, HBD 1, PSA 59.28, QED 0.66
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
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: 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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 136.11, ALogP -0.35, HBA 3, HBD 2, PSA 74.43, QED 0.52
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)CC=N2
InChIKey: LOSIULRWFAEMFL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Compound is evaluated for competitive inhibition against xanthine oxidase from cow's milk
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 150.14, ALogP -0.39, HBA 4, HBD 2, PSA 84.13, QED 0.53
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 704.69, ALogP 3.14, HBA 8, HBD 8, PSA 203.22, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NNC(=O)NCc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: YACSJWSTKSLQEM-SDHOMARFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 653.79, ALogP 1.97, HBA 8, HBD 8, PSA 203.22, QED 0.04
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 621.77, ALogP 2.15, HBA 8, HBD 8, PSA 203.22, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NNC(=O)c1ccco1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: FUXXMQBZGSJJCR-ONTIZHBOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 596.71, ALogP 1.35, HBA 9, HBD 7, PSA 204.33, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NNC(=O)Cc1ccco1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: FCLHVCBTGYBQPM-FIXSFTCYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 610.74, ALogP 1.28, HBA 9, HBD 7, PSA 204.33, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NNS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: GPNWBOHQSHRZOO-HJOGWXRNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 711.7, ALogP 2.62, HBA 9, HBD 7, PSA 208.26, 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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C1CCCCC1
InChIKey: DUAICTIIBXCAAZ-SDHOMARFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 695.72, ALogP 4.36, 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](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: AFEHWDXGHZSXGW-GSDHBNRESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)(C)C
InChIKey: QKIKHWOCEVLRKJ-QNWVGRARSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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)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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.58, ALogP 3.79, HBA 7, HBD 3, PSA 110.81, QED 0.29
Compound (SMILES): C=Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: FFGUCIAXMYUXMW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 337.42, ALogP 2.53, HBA 3, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(F)c1
InChIKey: RRYPAIGRVJFTQE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.38, ALogP 2.28, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1ccc(F)cc1
InChIKey: SMTXGNDHLSQCHW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 329.38, ALogP 2.28, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccc(F)cc12)C(=O)NCC1CC(Br)=NO1)OCc1cnc2ccccc2c1
InChIKey: SUDBOOMQYSPULE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 568.4, ALogP 4.31, HBA 6, HBD 3, PSA 117.7, QED 0.29
Compound (SMILES): COc1cc(C(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PJWMHJCVVYVTMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.6, ALogP 4.18, HBA 7, HBD 3, PSA 110.81, QED 0.26
Compound (SMILES): CCOc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: HVRQNODQEAIUQA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 355.44, ALogP 2.29, HBA 4, HBD 1, PSA 68.51, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: IBAUXWGAMLDSHW-KCQDCZGMSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Activity at human VPAC2 receptor in CHO cells by measuring cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3916.54
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Activity at human VPAC2 receptor in CHO cells by measuring cAMP accumulation
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 3148.65
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1ccccc1F
InChIKey: JUPMIVCGRSCHEU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.38, ALogP 2.28, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(Cl)c1
InChIKey: BOKRXHMBFMDKLV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.83, ALogP 2.79, HBA 3, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: QCEWCMMSOWEHFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 326.47, ALogP 4.55, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCC1CC(Br)=NO1)OCc1cnc2ccccc2c1
InChIKey: SUDBOOMQYSPULE-BVHINDKJSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 568.4, ALogP 4.31, HBA 6, HBD 3, PSA 117.7, QED 0.29
Compound (SMILES): O=C(OCc1ccc2ccccc2n1)[C@@H]1CCCN1C(=O)NCC1CC(Br)=NO1
InChIKey: AUFGBLXYMJFVFK-LWKPJOBUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 461.32, ALogP 2.95, HBA 6, HBD 1, PSA 93.12, QED 0.69
Compound (SMILES): N#Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: MCZLHNBAUWKVFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 336.4, ALogP 1.76, HBA 4, HBD 1, PSA 83.07, QED 0.68
Compound (SMILES): Cc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1Cl
InChIKey: GVBWYBNCQFFBKM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 359.86, ALogP 2.85, HBA 3, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): CC(C)Oc1cccc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: JEOUWGCAMDIIJZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 369.47, ALogP 2.93, HBA 4, HBD 1, PSA 68.51, QED 0.63
Compound (SMILES): O=C(CN1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(OC(F)(F)F)c1
InChIKey: BXFVNILYDIGYSV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 395.38, ALogP 3.04, HBA 4, HBD 1, PSA 68.51, QED 0.62
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1cnc2ccccc2c1
InChIKey: PIFGNWBIBJGKIT-FPOVZHCZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 527.38, ALogP 3.39, HBA 7, HBD 3, PSA 122.14, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1cnc2ccccc2c1
InChIKey: SUDBOOMQYSPULE-CVDCTZTESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 568.4, ALogP 4.31, HBA 6, HBD 3, PSA 117.7, QED 0.29
Compound (SMILES): COc1cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: JYTGRKGSBZXXDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.63, ALogP 4.57, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): Cc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1F
InChIKey: DFUMNURDHJNHTI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.4, ALogP 2.33, HBA 3, HBD 1, PSA 59.28, QED 0.68
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 beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): O=C1[C@H]2C[C@@H](O)CN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: KMNZKQMPKMHVAZ-YMTOWFKASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR in MDA453 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 327.3, ALogP 1.65, HBA 5, HBD 1, PSA 103.99, QED 0.51
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: HAMLZAXSMZZNHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.86, ALogP 7.34, HBA 2, HBD 1, PSA 38.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: HAMLZAXSMZZNHH-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.86, ALogP 7.34, HBA 2, HBD 1, PSA 38.33, QED 0.36
Compound (SMILES): N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NO
InChIKey: JBUNLVGTUDRHFF-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.2, ALogP -0.03, HBA 5, HBD 3, PSA 118.49, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: XWQMGESVWMBPAQ-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 180.21, ALogP 0.06, HBA 3, HBD 3, PSA 75.35, QED 0.45
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)NO)cc1
InChIKey: ZCCGNLKNMSEDCY-VIFPVBQESA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 194.23, ALogP 0.37, HBA 3, HBD 3, PSA 75.35, QED 0.48
Compound (SMILES): CC(C)c1ccc(C[C@H](N)C(=O)NO)cc1
InChIKey: HHXXPFZDXSPSSG-NSHDSACASA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 222.29, ALogP 1.19, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: RWKNSFIDNNELKM-AWEZNQCLSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.31, ALogP 1.73, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)NO
InChIKey: YAAKBFZQPSYWDN-AWEZNQCLSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 301.3, ALogP 1.64, HBA 5, HBD 3, PSA 118.49, QED 0.44
Compound (SMILES): N[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)NO
InChIKey: XTQMTUGWCDMXAS-AWEZNQCLSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 301.3, ALogP 1.64, HBA 5, HBD 3, PSA 118.49, QED 0.44
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)C(=O)NO
InChIKey: UGSUYVUMEJOTRP-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 198.2, ALogP 0.2, HBA 3, HBD 3, PSA 75.35, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NO
InChIKey: YDIDRLKDMSKUDO-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 216.19, ALogP 0.34, HBA 3, HBD 3, PSA 75.35, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)NO
InChIKey: RNLPOHYSCWKXSF-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.65, ALogP 0.72, HBA 3, HBD 3, PSA 75.35, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(Br)cc1)C(=O)NO
InChIKey: RWBWFEHEQVJVDF-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 259.1, ALogP 0.82, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccc(I)cc1)C(=O)NO
InChIKey: AJEPKWPHKPETBM-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 306.1, ALogP 0.67, HBA 3, HBD 3, PSA 75.35, QED 0.44
Compound (SMILES): N[C@@H](Cc1ccccc1I)C(=O)NO
InChIKey: VDVBDTOMINXTQL-QMMMGPOBSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 306.1, ALogP 0.67, HBA 3, HBD 3, PSA 75.35, QED 0.44
Compound (SMILES): N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NO
InChIKey: YEJAVIRJCNETBI-ZETCQYMHSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448, ALogP 0.98, HBA 4, HBD 4, PSA 95.58, QED 0.32
Compound (SMILES): N[C@H](C(=O)NO)c1ccc(O)cc1
InChIKey: CGHJCSRMNSHBQI-ZETCQYMHSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 182.18, ALogP -0.1, HBA 4, HBD 4, PSA 95.58, QED 0.38
Compound (SMILES): N[C@@H](CCc1ccc(O)cc1)C(=O)NO
InChIKey: FCEPGXBLKUGTSX-VIFPVBQESA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 210.23, ALogP 0.16, HBA 4, HBD 4, PSA 95.58, QED 0.42
Compound (SMILES): O=C(NO)[C@H](Cc1ccc(O)cc1)NCc1ccccc1
InChIKey: CPXISZBTGFMLRW-HNNXBMFYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK measured as poly-E4Y phosphorylation by acid precipitation assay in presence of 0.2 mM CoCl2
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 286.33, ALogP 1.6, HBA 4, HBD 4, PSA 81.59, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NO
InChIKey: IXHTVNGQTIZAFS-BYPYZUCNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 189.22, ALogP -1.92, HBA 4, HBD 6, PSA 137.25, QED 0.1
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 345.4, ALogP 2.03, HBA 6, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O
InChIKey: HATZRSBFZYTSOM-UHFFFAOYSA-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 365.39, ALogP 2.05, HBA 6, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: SZTZUGGWPZIINA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): N[C@H]1C[C@@H](C(=O)O)CC1=C(C(F)(F)F)C(F)(F)F
InChIKey: CXGRSTBDABKESY-UCORVYFPSA-N
Target: Ornithine aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P04181
Assay: Inhibition of human recombinant OAT using 1 mM alpha-ketoglutarate as substrate
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 277.16, ALogP 2.23, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): C[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: UPKKNBLBSMFFIU-LBPRGKRZSA-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.42, ALogP 2.61, HBA 6, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): COc1nsnc1OCCCOCCCOCCCOc1nsnc1-c1cccnc1
InChIKey: AKPSMQSQINOOPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 100 nM (pChEMBL 7)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.57, ALogP 3.12, HBA 12, HBD 0, PSA 110.6, QED 0.29
Compound (SMILES): CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ILEJORXRDPNPIM-HNNXBMFYSA-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 393.44, ALogP 3, HBA 6, 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)c1ccc2c(c1)OCO2
InChIKey: ARPPAIXHGDGLEQ-CQSZACIVSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.45, ALogP 2.73, HBA 8, HBD 3, PSA 117.2, QED 0.38
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: SZTZUGGWPZIINA-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as activation of K+ currents
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)n1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1)OC1CCCC1
InChIKey: XBBHPAUHRNRYHB-HEVIKAOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 646.76, ALogP 6.68, HBA 7, HBD 1, PSA 75.52, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCCC1)[C@H](Cc1ccccc1)n1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1
InChIKey: YUTGAQFISUCJNV-CONSDPRKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 612.74, ALogP 6.49, HBA 7, HBD 1, PSA 75.52, QED 0.27
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]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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: Binding affinity to CXCR2
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
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: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2cn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)nn2)CC1
InChIKey: CLLDFXDWUITORQ-LRHLLKFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 627.23, ALogP 6.63, HBA 7, HBD 1, PSA 75.52, QED 0.2
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3cn([C@@H](Cc4ccccc4)[C@H](Cc4ccccc4)NC(=O)OC4CCCC4)nn3)CC2)c1
InChIKey: KUAKEQSMHJWJBL-GIWKVKTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 606.82, ALogP 6.28, HBA 7, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2cn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)CC3CCCC3)nn2)CC1
InChIKey: YSKBMUWMMVYVGD-GIWKVKTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 625.26, ALogP 6.65, HBA 6, HBD 1, PSA 66.29, QED 0.19
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2cn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCOC3)nn2)CC1
InChIKey: WNHMZWJBRKWDKI-AXIPTUPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 629.21, ALogP 5.47, HBA 8, HBD 1, PSA 84.75, QED 0.24
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nnn([C@@H](Cc4ccccc4)[C@H](Cc4ccccc4)NC(=O)OC4CCCC4)c3[Si](C)(C)C)CC2)c1
InChIKey: UQGYMHCYYKLYQA-LFGICVIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 679
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nnn([C@@H](Cc4ccccc4)[C@H](Cc4ccccc4)NC(=O)OC4CCCC4)c3CO)CC2)c1
InChIKey: KQAQFCYCPZTDAQ-JUKUECOXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.84, ALogP 5.77, HBA 8, HBD 2, PSA 95.75, QED 0.2
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nnn([C@@H](Cc4ccccc4)[C@H](Cc4ccccc4)NC(=O)OC4CCCC4)c3[C@H](C)O)CC2)c1
InChIKey: NKUFPCIQTCZRMY-NUVMXGFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 650.87, ALogP 6.33, HBA 8, HBD 2, PSA 95.75, QED 0.18
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nnn([C@@H](Cc4ccccc4)[C@H](Cc4ccccc4)NC(=O)OC4CCCC4)c3[C@@H](C)O)CC2)c1
InChIKey: NKUFPCIQTCZRMY-OBQHMVRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 650.87, ALogP 6.33, HBA 8, HBD 2, PSA 95.75, QED 0.18
Compound (SMILES): CC[C@H](O)c1c(CN2CCN(c3cc(C)ccc3C)CC2)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1
InChIKey: KXMNWSIMAXNPPJ-XHFCRVKJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 664.9, ALogP 6.72, HBA 8, HBD 2, PSA 95.75, QED 0.16
Compound (SMILES): CC[C@@H](O)c1c(CN2CCN(c3cc(C)ccc3C)CC2)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1
InChIKey: KXMNWSIMAXNPPJ-HDOVXUBWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 664.9, ALogP 6.72, HBA 8, HBD 2, PSA 95.75, QED 0.16
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2CO)CC1
InChIKey: YMEKXPCNYWVNEK-SHUZPENHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 657.26, ALogP 6.12, HBA 8, HBD 2, PSA 95.75, QED 0.19
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2[C@H](C)O)CC1
InChIKey: FJJMMLZBKOBRAP-XVVMYKDKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 671.29, ALogP 6.68, HBA 8, HBD 2, PSA 95.75, QED 0.17
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2[C@@H](C)O)CC1
InChIKey: FJJMMLZBKOBRAP-ZILBYDESSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 671.29, ALogP 6.68, HBA 8, HBD 2, PSA 95.75, QED 0.17
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: WADFFGDAIJGNFH-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
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: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 409.44, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: IROBMYGWVLTDFP-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.97, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cccc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: PAHGBCUEXOTPIT-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.96, ALogP 6.17, HBA 2, HBD 1, PSA 38.33, QED 0.46
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-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 = 1520 nM (pChEMBL 5.820000171661377)
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 in live HEK293T cells expressing CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 457.95, ALogP 6.31, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccccn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: KSKXQOGPSBZBSW-PGRDOPGGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 422.96, ALogP 5.42, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c([N+](=O)[O-])c1O
InChIKey: YRUXCIVASPUJCF-DQEYMECFSA-N
Target: Anthranilate synthase component 1 (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: P00898
Assay: Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-inhibitor complex
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 684.1, ALogP 2.64, HBA 9, HBD 6, PSA 240.29, QED 0.07
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 1000 nM (pChEMBL 6)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.6, ALogP 1.84, HBA 13, HBD 0, PSA 110.18, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIKey: NCJVIVGBSNCLBW-OALUTQOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.47, ALogP 5.04, HBA 3, HBD 1, PSA 87.09, QED 0.42
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: VQOOAQMFUGGWKX-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.4, ALogP 6.08, HBA 3, HBD 1, PSA 51.22, QED 0.45