lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CC)c1=O
InChIKey: OINNQZSFRCVAAR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 1.56, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCC)c1=O
InChIKey: ZIDPBCDCDVIDRH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.51, ALogP 2.34, HBA 8, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: BOIXVSBQJYQUBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 510.68, ALogP 3.35, HBA 9, HBD 0, PSA 77.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: YWNZAPOYHSBXAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 524.67, ALogP 2.34, HBA 10, HBD 0, PSA 86.76, QED 0.38
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCCC)c1=O
InChIKey: ATEZNJKGGIGILM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 439.56, ALogP 3.12, HBA 8, HBD 1, PSA 85.29, QED 0.55
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: PCGDFXCJWKWRNP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.74, ALogP 4.13, HBA 9, HBD 0, PSA 77.53, QED 0.29
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIKey: CDLMXVINGGJMMH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 552.72, ALogP 3.12, HBA 10, HBD 0, PSA 86.76, QED 0.32
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(O)cc2)C3)n(C)c1=O
InChIKey: ZJERWSOGIMARLB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 0.2, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CN(C)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIKey: LBVUBDZTRAQKDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 0.43, HBA 9, HBD 0, PSA 77.53, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIKey: XUFLIVVUGPRULF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 1.21, HBA 9, HBD 0, PSA 77.53, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(OCCN4CCCCC4)cc2)C3)n(C)c1=O
InChIKey: XDOOKMXWXIJKMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.59, ALogP 1.36, HBA 9, HBD 0, PSA 77.53, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(OCCN4CCOCC4)cc2)C3)n(C)c1=O
InChIKey: YDZJDLRQIXJMIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468.56, ALogP 0.2, HBA 10, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): CN(CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: SORZLAJXYYGEIQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3484.6 nM (pChEMBL 5.460000038146973)
Descriptors: MW 582.74, ALogP 7.07, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN(C)Cc3cccc(OC(=O)NCCCCCc4ccccc4)c3)ccc12
InChIKey: RIRAXUJPOGFDFJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 459.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 542.68, ALogP 6.5, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CN(CCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: FFAOXMVJVQDCQO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1829.9 nM (pChEMBL 5.739999771118164)
Descriptors: MW 578.71, ALogP 7.35, HBA 6, HBD 1, PSA 81.01, QED 0.08
Compound (SMILES): CN(CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: AIQDEPYUQBAQFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1847.9 nM (pChEMBL 5.730000019073486)
Descriptors: MW 604.75, ALogP 7.86, HBA 6, HBD 1, PSA 81.01, QED 0.1
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCN(C)Cc4cccc(OC(=O)NCCCCCc5ccccc5)c4)cc3oc2=O)cc1
InChIKey: VVVHTKDUIOCALE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2333.3 nM (pChEMBL 5.630000114440918)
Descriptors: MW 634.77, ALogP 7.87, HBA 7, HBD 1, PSA 90.24, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3cc(OCCCN(C)Cc4cccc(OC(=O)NCCCCCc5ccccc5)c4)ccc3oc2=O)cc1
InChIKey: AKOGQQINMRSZAR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2829 nM (pChEMBL 5.550000190734863)
Descriptors: MW 634.77, ALogP 7.87, HBA 7, HBD 1, PSA 90.24, QED 0.09
Compound (SMILES): CN(CCCOc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: XLSDMIVWGMAJHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1465.2 nM (pChEMBL 5.829999923706055)
Descriptors: MW 639.19, ALogP 8.52, HBA 6, HBD 1, PSA 81.01, QED 0.09
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: HAZCMESEHYLZER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2487.4 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.7, ALogP 6.63, HBA 6, HBD 1, PSA 81.01, QED 0.18
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): CCCCCCc1ccc(NC(=O)Oc2cccc(CN(C)CCCOc3ccc4ccc(=O)oc4c3)c2)cc1
InChIKey: NHQAJSNDGMKMKP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.68, ALogP 7.43, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCc2ccccc2)c1
InChIKey: CQTFNVLDNHGYMC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1792.2 nM (pChEMBL 5.75)
Descriptors: MW 542.68, ALogP 6.59, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): CN(CCCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: QUCBXGWIZAVJDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 798.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 556.7, ALogP 6.98, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: YUVUWSUDMVTYOB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1288.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.66, ALogP 6.53, HBA 6, HBD 1, PSA 81.01, QED 0.17
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: XFLYZTYNYBFURZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 767.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 562.75, ALogP 7.41, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1
InChIKey: XYGHSWJYJDPEQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2177.1 nM (pChEMBL 5.659999847412109)
Descriptors: MW 545.72, ALogP 7.52, HBA 6, HBD 1, PSA 72.92, QED 0.15
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: MBQLAHYLZRKMBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 538.6, ALogP 5.51, HBA 8, HBD 1, PSA 108.48, QED 0.16
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JOSKSNIVZAEQFU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 157.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.6, ALogP 5.51, HBA 8, HBD 1, PSA 108.48, QED 0.16
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: WRJZOFVBFRGKHL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 353.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 490.56, ALogP 5.07, HBA 8, HBD 1, PSA 108.48, QED 0.22
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: GCQIEQKAWZGVLF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 108.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.56, ALogP 5.07, HBA 8, HBD 1, PSA 108.48, QED 0.22
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: GCIRMUZDXUFWGH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 236.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 524.58, ALogP 5.45, HBA 8, HBD 1, PSA 108.48, QED 0.18
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: QXCYDBYFEDOWQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 208.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 524.58, ALogP 5.45, HBA 8, HBD 1, PSA 108.48, QED 0.18
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: PPZMDFRSOSZTFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.53, ALogP 5.01, HBA 8, HBD 1, PSA 108.48, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: FQWDVNSBYDXPIO-CQSZACIVSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6HisFlag-Tev-BRPF3 (579 to 706 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: WFXIHQFRQPGCCR-MRXNPFEDSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to NanoLuc-tagged BRPF1 isoform 1 bromodomain (625 to 735 residues) (unknown origin) expressed in HEK293 cells co-transfected with histone H3.3-HaloTag using furimazine as substrate after 18 hrs by NanoBRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.54, ALogP 2.35, HBA 7, HBD 1, PSA 71.74, QED 0.66
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XDMUFNNPLXHNKA-ZTESCHFWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to HIV1 gag polyprotein V370A mutant containing viral like particle
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 691.04, ALogP 8.11, HBA 5, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FTULUKJLHUOBPX-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 614.96, ALogP 9.19, HBA 3, HBD 2, PSA 52.57, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCCC3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AJMWAACBYKBICN-VREVVNBHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 669.01, ALogP 9.64, HBA 3, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KRHLTEMKDHBSKK-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 719.09, ALogP 8.75, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1
InChIKey: DFYVDBLGPYTIAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.42, ALogP 1.94, HBA 5, HBD 1, PSA 92.26, QED 0.75
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: OJIQEAIHEGJBFE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) by reporter probe displacement assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: VYWUTAQQVFMHBW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) by reporter probe displacement assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed by forskolin addition measured after 30 mins by HTRF assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.06761 nM (pChEMBL 10.170000076293945)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 fused with bovine Galphai1 protein expressed in baculovirus infected sf9 cell membrane incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 4511 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(F)cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: WRIGKAXYBAIJRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1ccc(F)c(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: SQNZXGQBXPCSHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 9168 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: RXAHPSAJLZTHFP-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 2857 nM (pChEMBL 5.539999961853027)
Descriptors: MW 458.9, ALogP 5.1, HBA 6, HBD 1, PSA 102.1, QED 0.5
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC
InChIKey: LUMCNRKHZRYQOV-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of Cbx7 (unknown origin) using FITC-labeled SETDB1-K1170me3 peptide as probe by fluorescence polarization assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 398.46, ALogP 2.38, HBA 5, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: VLQRVOAJCWFFQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: AHYITWBFECTSSJ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1
InChIKey: FYDWDCIFZSGNBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant M2 receptor expressed in CHO cells assessed as blocking of muscarinic receptor agonist oxotremorine-induced inhibition of forskolin-mediated cAMP accumulation incubated for 10 mins by topcount liquid scintillation counting
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 597.76, ALogP 4.84, HBA 6, HBD 2, PSA 108.21, QED 0.35
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIKey: CROAHZBZORYJHI-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.33, ALogP 3.38, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIKey: VOPQYGRBHXFGDR-VHEBQXMUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.33, ALogP 3.08, HBA 8, HBD 2, PSA 140.9, QED 0.41
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(O)cc2)c1=O
InChIKey: DJIVMQUGJGLQNZ-VHEBQXMUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.38, ALogP 2.96, HBA 8, HBD 3, PSA 151.9, QED 0.27
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIKey: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=c1c(/N=N/c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: BUEDXYIDAXQIJX-GHVJWSGMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.38, ALogP 4.86, HBA 7, HBD 2, PSA 125.88, QED 0.28
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: LLVFONBLAPHSSW-ISLYRVAYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 324.3, ALogP 3.07, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCCCC1
InChIKey: AFULPXULUUFPNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 270.34, ALogP 3.1, HBA 3, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OGBVWZFRPYZBJN-ACIRYHQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.76, ALogP 3.21, HBA 11, HBD 6, PSA 183.75, QED 0.17
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWCLKOCYGIQUJU-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.64, ALogP 2.15, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): O=S(=O)(O)C[C@H]1C(O[C@@H]2C(O)[C@H](C[C@@H]3[C@@H]4OC[C@H]3OC[C@@H]4O)O[C@H](CO)[C@@H]2OS(=O)(=O)O)O[C@@H]2CO[C@H]1[C@H]2OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KMVMWERUQZGGDY-OVKFURDVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 770.73, ALogP -6.34, HBA 20, HBD 9, PSA 333.42, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(-c5ccccc5)cc4)n3n2)cc1
InChIKey: KJSDXGKJLVBKGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 432.53, ALogP 4.44, HBA 6, HBD 1, PSA 90.35, QED 0.45
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@@H](C)C(=O)O)cc4O3)cc2)c1
InChIKey: VXXMODCVCHGPFW-YEDHMYMQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@@H](C)C(=O)O)cc4O3)nc2)c1
InChIKey: NKFHWFKTJZPFPV-BTBRQUNUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#C/C(=C/c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-JYRVWZFOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.29, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)n(C)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: RSGIEHXOEKBXKV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 633.58, ALogP 8.08, HBA 6, HBD 2, PSA 98.38, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: SCMLGVPMSXTUNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.97, ALogP 4.49, HBA 7, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: ZJDZRYSPJVZFQT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): Cc1c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn(-c2ccc(Cl)c(Cl)c2)c(=O)c1C
InChIKey: AATQZRYKNHNEDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.44, ALogP 6.08, HBA 7, HBD 0, PSA 73.39, QED 0.26
Compound (SMILES): CN(CCn1ccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QXDGRWHIMSRKBI-AFUMVMLFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha H1047R mutant in human HCT116 cells assessed as suppression of PKB phosphorylation at Ser473 preincubated for 15 mins followed by insulin stimulation for 5 mins by immunoblot analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.54, ALogP 2.1, HBA 11, HBD 0, PSA 155.03, QED 0.19
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIKey: AKLYSRCTBBMCDZ-ZZHFZYNASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.52, ALogP 6.54, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1
InChIKey: LIOGFUGTDWLVAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(F)cc3c12
InChIKey: MHURZKJMJCNXDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 261.26, ALogP 3.88, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCCO2
InChIKey: OSLSJEGJCLYVFN-NSCUHMNNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin) using S-2366 as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: AFXWVOVMMKFRCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.37, ALogP 3.53, HBA 7, HBD 0, PSA 63.49, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: FZNAHZCVWVQRSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 649.91, ALogP 7.88, HBA 7, HBD 1, PSA 70.47, QED 0.13
Compound (SMILES): O=C(O)CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: YLYIQDOAPTZMNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1PR1 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.44, ALogP 4.9, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1ccc2c(-c3ccncc3)c[nH]c2n1
InChIKey: TZFBRBFUNGMUNQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COCc1cc(C2CCc3ccc([C@@H](CC(=O)O)C4CC4)cc3O2)ccc1-c1cc(OC)ccc1F
InChIKey: JIVOYFAQIMQUAN-ALLRNTDFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 490.57, ALogP 6.68, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: UADKXECVNWPEOG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.71, ALogP 4.39, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C\CCO2
InChIKey: ZVYLYYBRLJOHMS-RQOWECAXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein incubated for 1 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)c1C
InChIKey: QSROKSRHRICBOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 487.43, ALogP 4.75, HBA 6, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NHDULJUDNAJCLP-GOTSBHOMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccc(F)cc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ANAAEVFNRAOJLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.37, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): O=c1ccc(OCCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UTRVZYIOIFYJIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.44, ALogP 6.25, HBA 7, HBD 0, PSA 73.39, QED 0.23
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1
InChIKey: XQZCDMHOPAXVJP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C2=CCCC2(C)C)c1
InChIKey: WTTTUVQKBWSSEH-BSXJZHEVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 540.68, ALogP 8.74, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: TUYDDIWQXWTNSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.79, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): N#Cc1cc2ccccc2c2[nH]c3ccccc3c12
InChIKey: LKAJNNCDRHAKRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.28, ALogP 4.35, HBA 1, HBD 1, PSA 39.58, QED 0.49
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(Cl)c1
InChIKey: JOQJXCCHSGZUTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 500.93, ALogP 4.95, HBA 7, HBD 0, PSA 73.39, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MZVXIBANHYWBKM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.62, ALogP 3.07, HBA 7, HBD 4, PSA 156.41, QED 0.17
Compound (SMILES): O=C(O)CCCCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: DOOZBFNXMHQNIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1PR1 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.36