lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(CCNC(C)=O)c2ccccc2)c1
InChIKey: OJTOLFDTLADRFL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.37, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCC(=O)NCCC(c1ccccc1)c1cccc(OC)c1
InChIKey: UBHZOCWVPQNOBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.4, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)OCCC)cc2)cc1)C(C)CC
InChIKey: QXDJJMAFMVDQQV-SSRYPQIASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 867.14, ALogP 5.53, HBA 10, HBD 7, PSA 227.28, QED 0.04
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OCCC)cc2)cc1)C(C)CC
InChIKey: NDZDPLMDTMLBIJ-KDVFXEFXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 967.26, ALogP 7.1, HBA 11, HBD 7, PSA 239.59, QED 0.03
Compound (SMILES): Oc1c(Br)cc(Br)cc1Br
InChIKey: BSWWXRFVMJHFBN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.8, ALogP 3.68, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): BrCC(Br)C1CCC(Br)C(Br)C1
InChIKey: PQRRSJBLKOPVJV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.8, ALogP 4.47, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CNc1nc(-c2cn(Cc3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UUGLTPWFMHMLIW-KHTYJDQRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.45, ALogP -0.21, HBA 12, HBD 4, PSA 156.26, QED 0.32
Compound (SMILES): CNc1nc(-c2cn(Cc3cccc(OC)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DDQQKJAAJWVZAV-VGKBRBPRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.47, ALogP -0.21, HBA 13, HBD 4, PSA 165.49, QED 0.28
Compound (SMILES): CCC(=O)NCC(Cc1ccccc1)c1cccc(OC)c1
InChIKey: DMVCVXDOIUIWDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.4, ALogP 3.55, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(=O)NC/C(=C\c1ccccc1)c1ccccc1
InChIKey: VIAPBZYGIMAGQP-SFQUDFHCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 251.33, ALogP 3.36, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(=O)NC/C(=C/c1ccccc1)c1ccccc1
InChIKey: VIAPBZYGIMAGQP-ATVHPVEESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 251.33, ALogP 3.36, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: KBCMNHBVNAHCTG-CYDSXYMQSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1024.32
Compound (SMILES): CCCC(=O)NCCC(c1ccccc1)c1cccc(OC)c1
InChIKey: MNMQPNNPSHIDEI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 311.43, ALogP 4.13, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: SPEFJYZGXZENAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.37, ALogP 6.12, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccccc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: CSLWBVUNYDJLBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.33, ALogP 6.31, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CNc1nc(-c2cn(Cc3cccc(Cl)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DJQKAKFNNBFTLQ-KHTYJDQRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.89, ALogP 0.44, HBA 12, HBD 4, PSA 156.26, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(-n4ccnn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VWGHFBMIRAPKSQ-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 389.38, ALogP -1.8, HBA 12, HBD 4, PSA 165.13, QED 0.39
Compound (SMILES): CCC(=O)NCCc1cccc(Cc2ccccc2)c1
InChIKey: LYFVZZBFUOXIGL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 267.37, ALogP 3.35, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(Cc2ccccc2)c(CCNC(C)=O)c1
InChIKey: PTSBKKMDLCDTQY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 283.37, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: RNIDAYMXGCIYFM-ZGAURXLBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 967.22, ALogP 6.4, HBA 11, HBD 8, PSA 238.21, QED 0.03
Compound (SMILES): CC(=O)NCC=C(c1ccccc1)c1ccccc1
InChIKey: ODZDHRHIPUCJAG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 251.33, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: ANDFYSNGCMZLQG-OMVKNPSUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1009.3
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: BAFMARVIPPIEQR-RYEJLEHRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1166.52
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli MV1190 cells preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CCCCc1cn(-c2nc(NC)c3ncn([C@@H]4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: KKMQZSVEHSFONP-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 445.48, ALogP -0.45, HBA 12, HBD 4, PSA 165.13, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(-n4cc(-c5ccccn5)nn4)nc32)[C@H](O)[C@@H]1O
InChIKey: RKEDXKOLJCMJFR-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 466.46, ALogP -0.73, HBA 13, HBD 4, PSA 178.02, QED 0.28
Compound (SMILES): COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1
InChIKey: LAFUMJMKVVCEGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.45, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cc(C(=O)NCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: DSRWIKGFKWYMAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.66, ALogP 4.96, HBA 7, HBD 3, PSA 110.81, QED 0.21
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3ccccn3)CC2)c1
InChIKey: MJWBNONYVUDZCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.41, ALogP 2.96, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1cc(C(=O)NCCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PRXVIQMGMOKJKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 548.68, ALogP 5.35, HBA 7, HBD 3, PSA 110.81, QED 0.18
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: GNFQEPUBHMMSPE-QJPDEEHLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Stabilization of human [35S]VDR against trypsin digestion by protease assay
Measurement: ED50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.65, ALogP 7.23, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: CBDXXUZXRDBOGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 309.37, ALogP 1.99, HBA 5, HBD 2, PSA 68.28, QED 0.77
Compound (SMILES): COc1cc(C(=O)NCCCCCCCCC(=O)NNc2c3c(cc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYJPAVSBBNRJDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 5.99 nM (pChEMBL 8.220000267028809)
Descriptors: MW 561.72, ALogP 6.35, HBA 6, HBD 3, PSA 97.92, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ZIHQIMALTYQRGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.52, ALogP 4.22, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)C(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: CUKDGTJRZFQGCK-HBXJJCJFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Stabilization of human [35S]VDR against trypsin digestion by protease assay
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.67, ALogP 8.17, HBA 2, HBD 2, PSA 40.46, QED 0.24
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F
InChIKey: JHEXIWJRXZGBMA-AFLZJIMUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Stabilization of human [35S]VDR against trypsin digestion by protease assay
Measurement: ED50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.71, ALogP 7.38, HBA 3, HBD 2, PSA 49.69, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C)c1ccc(Br)cc1)C1CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: OLQGYESZUNMFCC-KMAVCZJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 705.72, ALogP 3.99, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LJZUOIBSYJRCOZ-RYCFVGSHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 653.79, ALogP 2.42, HBA 8, HBD 7, PSA 204.08, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@@H](C)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LJZUOIBSYJRCOZ-KMAVCZJNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 653.79, ALogP 2.42, HBA 8, HBD 7, PSA 204.08, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: XOPHHKQWDWBCDG-DCSNJQJVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 729.7, ALogP 3.35, HBA 8, HBD 8, PSA 211.42, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: WBAKUPSUHRKONA-MNAPGUCWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 722.71, ALogP 1.67, HBA 8, HBD 10, PSA 253.09, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: MGDHZAAGZWEIJU-CCMRYFRJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 680.63, ALogP 1.28, HBA 8, HBD 8, PSA 234.28, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RXTVQIZDVTYZLH-DLMOMKDTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 752.74, ALogP 4.13, HBA 7, HBD 8, PSA 206.98, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BGBJLVHKOHYLME-MNAPGUCWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 723.7, ALogP 1.85, HBA 8, HBD 9, PSA 246.31, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDBRERAFHAOQBV-RYCFVGSHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 714.69, ALogP 3.04, HBA 8, HBD 7, PSA 204.08, QED 0.05
Compound (SMILES): COc1cc(CCC(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: LHUNFEXUROHDNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.58, ALogP 3.33, HBA 7, HBD 3, PSA 110.81, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: MYDLUAXWIJFAIL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Agonist activity at rat D4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.4, ALogP 2.59, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1cc(CCC(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYQHDYWZDYRZLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.6, ALogP 3.72, HBA 7, HBD 3, PSA 110.81, QED 0.34
Compound (SMILES): Nc1nc2[nH]cnc2c(=O)[nH]1
InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP Phe159Trp mutant expressed in Escherichia coli BL21 (DE3) by fluorimetric titration analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 151.13, ALogP -0.77, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)c2nc[nH]c2[nH]1
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.11, ALogP -1.06, HBA 3, HBD 3, PSA 94.4, QED 0.45
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): O=c1[nH]c(=S)c2nc[nH]c2[nH]1
InChIKey: RJOXFJDOUQJOMQ-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64550
Assay: Inhibition of UGT1A in rat hepatocytes preincubated for 2 mins followed by UDPGA addition measured after 45 mins by HPLC analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 168.18, ALogP 0.31, HBA 3, HBD 3, PSA 77.33, QED 0.5
Compound (SMILES): COc1cc(C(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ORHYETPDBZUFJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.47, ALogP 3.9, HBA 6, HBD 2, PSA 81.71, QED 0.6
Compound (SMILES): COc1cc(CCC(=O)NCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: IOOCYIJIKUOHFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.63, ALogP 4.11, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): COc1cc(C(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: OFCBHLPUPDOGOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 464.52, ALogP 3.01, HBA 7, HBD 3, PSA 110.81, QED 0.44
Compound (SMILES): COc1cc(CCC(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: UZTWTDUISHKFGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 534.66, ALogP 4.5, HBA 7, HBD 3, PSA 110.81, QED 0.22
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HHOZIIJUOGFCKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.55, ALogP 3.4, HBA 7, HBD 3, PSA 110.81, QED 0.4
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HZEYALYZZKPABJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 548.68, ALogP 4.89, HBA 7, HBD 3, PSA 110.81, QED 0.19
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: NFVPESCFFWEAEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.33, ALogP 5.53, HBA 4, HBD 1, PSA 76.37, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: PUMMPCXNEPHBNN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Agonist activity at rat D4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
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), Rattus norvegicus
UniProt: P30729
Assay: Agonist activity at rat D4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.41, ALogP 2.45, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 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: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 621.77, ALogP 2.15, HBA 8, HBD 8, PSA 203.22, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: TZODCMWFXOTDNK-FKBYEOEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.58, ALogP 3.79, HBA 7, HBD 3, PSA 110.81, QED 0.29
Compound (SMILES): COc1cc(C(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PJWMHJCVVYVTMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 506.6, ALogP 4.18, HBA 7, HBD 3, PSA 110.81, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[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: Displacement of [125I]PACAP27 from human VPAC2 receptor expressed in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Activity at human PAC1 receptor in CHO cells by measuring cAMP accumulation
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 3148.65
Compound (SMILES): CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: QCEWCMMSOWEHFC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.47, ALogP 4.55, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: JYTGRKGSBZXXDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 520.63, ALogP 4.57, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 490.86, ALogP 7.34, HBA 2, HBD 1, PSA 38.33, QED 0.36
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: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.4, ALogP 2.03, HBA 6, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: SZTZUGGWPZIINA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): COc1nsnc1OCCCOCCCOCCCOc1nsnc1-c1cccnc1
InChIKey: AKPSMQSQINOOPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 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)c1ccc2c(c1)OCO2
InChIKey: ARPPAIXHGDGLEQ-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: XNPQHVAEYPMNED-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1
InChIKey: JBJWLRHFBRZPOP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)s1
InChIKey: FVNZKJFLVPSOMX-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by ADP-Glo assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
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: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 606.82, ALogP 6.28, HBA 7, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2CO)CC1
InChIKey: YMEKXPCNYWVNEK-SHUZPENHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay
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): C[C@H](NC(=O)C(C)(C)Oc1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: WADFFGDAIJGNFH-MHECFPHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 411.46, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIKey: MYFOCPUZNAPZSE-NRFANRHFSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
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: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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-substrate-inhibitor complex
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32