lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIKey: NUZPENCTXJLJCY-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: CEHVTERMWMYLCP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.35, ALogP 3.43, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NO)N[N+](=O)[O-]
InChIKey: DHENBWAOBADTQO-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.38, ALogP 0.53, HBA 6, HBD 6, PSA 169.48, QED 0.1
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCN=[N+]=[N-])c3C(C1)C2
InChIKey: IRXMRJWMAGHOQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 353.86, ALogP 5.61, HBA 3, HBD 1, PSA 73.68, QED 0.25
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCN=[N+]=[N-])c3C(C1)C2
InChIKey: HQUSYPKQXVWTEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.88, ALogP 6, HBA 3, HBD 1, PSA 73.68, QED 0.23
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCO)c3C(C1)C2
InChIKey: SYDCSACHOOPYMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 342.87, ALogP 4.68, HBA 3, HBD 2, PSA 45.15, QED 0.79
Compound (SMILES): CC1=CC2Cc3nc4ncccc4c(N)c3C(C1)C2
InChIKey: YGJVNJHITFLVDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 251.33, ALogP 3.21, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(C)(=O)=O
InChIKey: NDRNIFSBRLCSCZ-OCAPTIKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 191.3, ALogP 1.21, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: AJPTYRJZJJWEKE-AOOOYVTPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.26, ALogP 3.95, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccccc1
InChIKey: JINDARNDFYFWDT-TXEJJXNPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 253.37, ALogP 2.64, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIKey: XZYRAPQLDBVPJJ-BETUJISGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 267.39, ALogP 2.95, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: HOUVPLOZMHLJPB-OKILXGFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.48, ALogP 3.94, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4c(Br)cc(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: BXTWOLBSTCDPCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.18
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: AELXUYMSGIUIDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2306 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.93, ALogP 4.45, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: SSKMNRNNTQWAQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(Cc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VLHYTYIUFKCLLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.55, ALogP 5.59, HBA 9, HBD 2, PSA 124.4, QED 0.29
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NFPYWBMZBCSKTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3251 nM (pChEMBL 5.489999771118164)
Descriptors: MW 513.95, ALogP 4.65, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GFLQNZHMVJDODR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 463.5, ALogP 4.52, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: VQTCVICDZZKIIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YXNHZEGLDMXIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: VLWKGKLLSDSKFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GIZJFZFSTGLKAS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.38, ALogP 2.29, HBA 9, HBD 1, PSA 112.37, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VFQCDIMXSQNEPN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 459.51, ALogP 3.97, HBA 9, HBD 1, PSA 112.37, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: COTKHURBAYVFIM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.55, ALogP 4.56, HBA 9, HBD 1, PSA 112.37, QED 0.31
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SYESLDXKRRTBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: RNDOSOMHDANIOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZLVKAFAJRCAQAS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.48, ALogP 4.98, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MFEDLIMXIUUSEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 391.37, ALogP 2.59, HBA 8, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: TWQZDHMGTHQJOG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.52, ALogP 4.69, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): O=C(Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: DQISRGLAFBOHSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 553.63, ALogP 6.14, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: MNELWFLAKYOMKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: JEQYPTSYIYWQSD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: BUPUMUMUABAVNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.37, ALogP 5.27, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: IHCCZGZWMAXCAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WHPZFJZIANMYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 441.37, ALogP 3.47, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AFUJBRCTPIZSNN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGMFJNIWCNZAIC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 99.8 nM (pChEMBL 7)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWVWAUCUOBLJRU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: AFSNHUCXKASIMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.27, ALogP 3.76, HBA 8, HBD 1, PSA 103.14, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LTBIZNONWUAKEZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.82, ALogP 2.94, HBA 9, HBD 1, PSA 112.37, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: GJKDVRRUKCQKHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.97, ALogP 5.04, HBA 9, HBD 1, PSA 112.37, QED 0.28
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KASKCLZTEOJTOF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SZEMNKQDKREGQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 546.42, ALogP 5.85, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FPCTUKFYWXDOAK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 553.63, ALogP 6.22, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: CLBNKLILBCVMBG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NTKJQGBWJRLWPG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 497.95, ALogP 4.81, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): C(#Cc1ccc(CN2CCOCC2)cc1)CCN1CCCCC1
InChIKey: QTHFIFDZWPIKFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 312.46, ALogP 2.75, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccncc1
InChIKey: ZADZPMDXYSNLMR-AHEHSYJASA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccncc1
InChIKey: YETMBJKXXXQJMA-SRFURKKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.32, ALogP 2.52, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)C(O)CO)c1=O
InChIKey: PRZKVPSEKMHFIS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.44, ALogP 1.81, HBA 7, HBD 4, PSA 116.48, QED 0.4
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: ATKAHMGTXSZKDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.37, ALogP 5.73, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: BWJBMJWNVIDIJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.76, ALogP 5.86, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: IAGOXDYBSMBVIL-UZUOBHKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 451.66, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: HEQXWHBUIGRMGN-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.62, ALogP 3.6, HBA 5, HBD 5, PSA 76.55, QED 0.34
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: HYAJQVPDGGFBHY-NYERXWLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O
InChIKey: HRAQDVZJYIAWOV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 434.42, ALogP 2.44, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIKey: JIMZYWHOJZKVBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-long expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 451.49, ALogP 1.74, HBA 9, HBD 1, PSA 118.66, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: FFDHLEGSHFJYQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-long expressed in CHO cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 518.41, ALogP 3.81, HBA 8, HBD 1, PSA 109.43, QED 0.26
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: UQQZLMXUYGQJIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-long expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 503.43, ALogP 3.91, HBA 7, HBD 1, PSA 75.52, QED 0.45
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: IYCKLSMGGKQPDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.74, ALogP 6.18, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: DKASLTCDRLHHOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 473.79, ALogP 6.8, HBA 4, HBD 1, PSA 51.85, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: SNGZAESGNGFDDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.82, ALogP 6.48, HBA 4, HBD 1, PSA 51.85, QED 0.35
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC2CCCCCC2)[C@H](Cc2ccc(O)cc2)C1
InChIKey: ORZNDHUCZUUQIO-FIRIVFDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.76, ALogP 6.24, HBA 4, HBD 2, PSA 38.74, QED 0.34
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(N)=O)c1=O
InChIKey: APYONNMRNATNGB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.41, ALogP 3, HBA 5, HBD 3, PSA 102.04, QED 0.57
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: KXJLSOCOYQLHGA-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: JDQHSTJUSKJHSV-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIKey: RJHIDTUVERQXBY-VNEVMUOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.63, ALogP 4.09, HBA 3, HBD 1, PSA 18.51, QED 0.67
Compound (SMILES): O=C(CO)NCCn1c(=O)c(C(F)(F)F)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21
InChIKey: QNXMXQBKDPEQJB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 488.39, ALogP 3.15, HBA 6, HBD 3, PSA 96.25, QED 0.44
Compound (SMILES): O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: LFQLOBUDZGJGBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-long expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 560.49, ALogP 4.52, HBA 8, HBD 1, PSA 109.43, QED 0.2
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: APFSSRHVRZNBHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.76, ALogP 5.86, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: IWCQTTZIUAHSAM-HRAFCDAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCCCCC1
InChIKey: VKSKBVPCQVKGJZ-RTBURBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.56, ALogP 3.69, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YTZNMQJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: POZXHKGYVSZVAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-long expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 545.52, ALogP 4.62, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): COc1cc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3cccc3)c2C)c(Br)c(OC)c1OC
InChIKey: HOHQXCNIAXNTID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.29, ALogP 6, HBA 7, HBD 1, PSA 79.54, QED 0.27
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCC(C)CC1
InChIKey: MXWMCVCPOFWZJL-CSODTCANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.56, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.52
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: BOUSYECNGBAOLG-GOTACUBISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.63, ALogP 4.33, HBA 3, HBD 3, PSA 36.09, QED 0.46
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CC2CCC1C2
InChIKey: CMBPMYHWNWHXNI-YPKSLRHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.57, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-IFCBQDNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: PNTNSMSMAYYHKD-RSXGOPAZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 415.67, ALogP 4.53, HBA 4, HBD 2, PSA 38.74, QED 0.59
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-JZDWVIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: QQKXBYYVXQLJDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.79, ALogP 5.9, HBA 4, HBD 1, PSA 51.85, QED 0.38
Compound (SMILES): COc1cc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3c(C)ccc3C)c2C)c(Br)c(OC)c1OC
InChIKey: NAUPZBVHOMKGCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 622.35, ALogP 6.61, HBA 7, HBD 1, PSA 79.54, QED 0.24
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: VDZAXKFDMWGNHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.85, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.33
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: RHACIVBNVYPEIU-JZZHCZAOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 427.68, ALogP 4.48, HBA 4, HBD 4, PSA 56.32, QED 0.37
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)CC1
InChIKey: UILVGEBFXMYUSF-LJQANCHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.52, ALogP 2.58, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YMOXTTMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: XZGMQUSVBDCMJR-NYERXWLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CCCC1
InChIKey: SONVDUXBUZEESD-QZTJIDSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 297.53, ALogP 3.3, HBA 3, HBD 3, PSA 36.09, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: NZZLEAMVCUJNNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.24, ALogP 6.56, HBA 4, HBD 1, PSA 51.85, QED 0.32
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: JNVQWCOBTNAZDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 536.29, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CC3CCC2C3)[C@@H](Cc2ccccc2)C1
InChIKey: WNLAEJMYTMOPKR-PFPYMUTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.75, ALogP 5.86, HBA 3, HBD 1, PSA 18.51, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3cccc3)c2C)cc1Cl
InChIKey: KIGJOTJQCMMLTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 503.82, ALogP 5.91, HBA 5, HBD 1, PSA 61.08, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3c(C)ccc3C)c2C)cc1Cl
InChIKey: DGWIWHRBJPCYLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 531.87, ALogP 6.53, HBA 5, HBD 1, PSA 61.08, QED 0.29
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CCCC2)[C@@H](Cc2ccccc2)C1
InChIKey: RHYCSWWHAWJGGM-KYJUHHDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.71, ALogP 5.61, HBA 3, HBD 1, PSA 18.51, QED 0.48
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AOYPEHQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: CASPBZLKADMKDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 536.29, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: VZADTQBJFLJQCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.37, ALogP 5.57, HBA 4, HBD 1, PSA 51.85, QED 0.59
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: UWWDOKLXEBCOJG-YADHBBJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1
InChIKey: ULAUZVPJDXLUMS-SVBPBHIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.65, ALogP 4.69, HBA 3, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)[C@@H](C(C)C)C1
InChIKey: BOSMAOZGZNCESZ-FYYLOGMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 3.6, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: MGMPNYZTTXRVSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.24, ALogP 6.56, HBA 4, HBD 1, PSA 51.85, QED 0.32
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: OZRGAUZGCNDUKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 403.31, ALogP 4.95, HBA 4, HBD 1, PSA 51.85, QED 0.67
Compound (SMILES): CC(C)CCN1CCN([C@@H](CNCc2ccccc2)C(C)C)C[C@H]1C(C)C
InChIKey: HBWOTJZPLCDEDR-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.63, ALogP 4.49, HBA 3, HBD 1, PSA 18.51, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CC2CCC1C2
InChIKey: XJIKOUBPTNQIHF-XDZYFCLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.71, ALogP 5.27, HBA 3, HBD 1, PSA 18.51, QED 0.55
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)[C@@H](C(C)C)C1
InChIKey: VPTJLDZKNJLOMA-ILBGXUMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.64, ALogP 4.14, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: RRUMZUULISYKFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 459.42, ALogP 6.35, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: QSUKVYYQRUISGS-YADHBBJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: FOTBBGPMLPJLQW-HRAFCDAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CCCC1
InChIKey: AVRAEXAPKKMLGI-UIOOFZCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.67, ALogP 5.02, HBA 3, HBD 1, PSA 18.51, QED 0.6
Compound (SMILES): O=C(CO)NCCN1C(=O)COc2ccc(NCc3ccc(Cl)c(Cl)c3)cc21
InChIKey: YFHCFMDYCXILIY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 424.28, ALogP 2.44, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: NMCGYKVAVOLUJZ-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.64, ALogP 3.99, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CC(C)(C)CCN1CCN([C@@H](CNCc2ccccc2)Cc2ccc(O)cc2)C[C@@H]1Cc1ccc(O)cc1
InChIKey: UQPKVSYUMZDOJU-IHLOFXLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 515.74, ALogP 5.46, HBA 5, HBD 3, PSA 58.97, QED 0.32
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-RSHLLYCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: UGFQTTONVSTIIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.74, ALogP 6.18, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: NCDDGJXXXGZHCT-JBSJSSKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.64, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.35