lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VFQCDIMXSQNEPN-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 = 1.95 nM (pChEMBL 8.710000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 497.95, ALogP 4.81, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): C=C[C@H](O)[C@@H]1O[C@H](OC)[C@@H]2OC[C@H](OCc3ccccc3)[C@]2(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: IJKSSCBBAGFHNZ-FESSDJLHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 532.63, ALogP 4.43, HBA 7, HBD 1, PSA 75.61, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1c[nH]c2ccccc12
InChIKey: QVYKRCVCIBUXJM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): C=C[C@@H](O)[C@@H]1O[C@H](OC)[C@@H]2OC[C@H](OCc3ccccc3)[C@]2(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: IJKSSCBBAGFHNZ-RAUAQCOESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 532.63, ALogP 4.43, HBA 7, HBD 1, PSA 75.61, QED 0.35
Compound (SMILES): CO[C@H]1O[C@@H]([C@@H](O)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12
InChIKey: WYWAMKOIDUUTQQ-LEVNGWQZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 640.73, ALogP 4.99, HBA 9, HBD 1, PSA 101.91, QED 0.19
Compound (SMILES): CO[C@H]1O[C@@H]([C@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12
InChIKey: RVUSMHLGTHKPQD-QWODULEOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 665.74, ALogP 6.31, HBA 9, HBD 0, PSA 130.44, QED 0.06
Compound (SMILES): CO[C@H]1O[C@@H]([C@@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12
InChIKey: RVUSMHLGTHKPQD-LEVNGWQZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 665.74, ALogP 6.31, HBA 9, HBD 0, PSA 130.44, QED 0.06
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@@]3(OCc4ccccc4)[C@@H](OCc4ccccc4)CO[C@@H]23)n1
InChIKey: VUMJTHCZKOQMNN-ARDXOGRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 728.2, ALogP 5.42, HBA 12, HBD 1, PSA 145.15, QED 0.12
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2[C@@H]2O[C@@H]([C@H](N=[N+]=[N-])C(=O)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]3(OCc4ccccc4)[C@@H](OCc4ccccc4)CO[C@@H]23)n1
InChIKey: OZRPCWAIKHUNKH-KVNSLZTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 845.31, ALogP 7.28, HBA 13, HBD 1, PSA 193.91, QED 0.03
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2[C@@H]2O[C@@H]([C@@H](N=[N+]=[N-])C(=O)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]3(OCc4ccccc4)[C@@H](OCc4ccccc4)CO[C@@H]23)n1
InChIKey: OZRPCWAIKHUNKH-GOSLCCAYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum assessed as hydrolysis of butyrylthiocholine by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 845.31, ALogP 7.28, HBA 13, HBD 1, PSA 193.91, QED 0.03
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): C(#Cc1cccc(CN2CCCCC2)c1)CCN1CCOCC1
InChIKey: LPWULBUSZPCIOO-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 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 312.46, ALogP 2.75, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(C#CCCN2CCCCC2)cc1
InChIKey: BRNCNUHXAAXCET-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 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 270.42, ALogP 2.98, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C(#Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)CCN1CCCCC1
InChIKey: KJUYUPFAJWJDHB-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 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 401.6, ALogP 4.23, HBA 3, HBD 0, PSA 9.72, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccc(C#CCCN2CCCCC2)cc1
InChIKey: UTXXQPKHMURRBG-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 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 298.47, ALogP 3.76, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): C(#Cc1ccc(CN2CCCC2)cc1)CCN1CCCCC1
InChIKey: AFLLBHCLMHXGNC-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 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 296.46, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C(#Cc1ccc(CN2CCOCC2)cc1)CCN1CCCCC1
InChIKey: QTHFIFDZWPIKFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation treated 10 min before histamine challenge
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIKey: GNEXGCZJYUOOFU-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 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 325.5, ALogP 2.66, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccncc1
InChIKey: YETMBJKXXXQJMA-SRFURKKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.32, ALogP 2.52, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): C(#Cc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)CCN1CCCCC1
InChIKey: PBNNHHJLMBMBNF-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 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 400.61, ALogP 5.37, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCN(CC)CCC#Cc1ccc(CN2CCCCC2)cc1
InChIKey: PTFIENMCHFMYSY-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 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 298.47, ALogP 3.76, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCCC1
InChIKey: GQLOHUVPAVPQEC-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 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 296.46, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC(C)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIKey: YISLPZXINLTTCO-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 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 353.55, ALogP 3.44, HBA 3, HBD 0, PSA 9.72, QED 0.75
Compound (SMILES): C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCSCC1
InChIKey: GDYHPPIZJGVVQO-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 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 328.53, ALogP 3.46, HBA 3, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCOCC1
InChIKey: GGZWJEVCPDMWBY-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.46, ALogP 2.75, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN1CCN(CCC#Cc2ccc(CN3CCCCC3)cc2)CC1
InChIKey: CEEZAECAYSVHJZ-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 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 325.5, ALogP 2.66, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): COc1ccc(OC)c([C@H](O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QKQSFTLHFUZGOC-CYBMUJFWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.35, ALogP 1.05, HBA 7, HBD 3, PSA 116.51, QED 0.72
Compound (SMILES): COc1ccc(OC)c([C@@H](O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QKQSFTLHFUZGOC-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.35, ALogP 1.05, HBA 7, HBD 3, PSA 116.51, QED 0.72
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)C(O)CO)c1=O
InChIKey: PRZKVPSEKMHFIS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 459.76, ALogP 5.86, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@@H](O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: CUFQCEGEFHGSHJ-IBGZPJMESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.42, ALogP 2.71, HBA 6, HBD 3, PSA 107.28, QED 0.62
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: IAGOXDYBSMBVIL-UZUOBHKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CC(=O)NCCn1c(=O)c(C)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21
InChIKey: CYKFRYHZTORMQI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.42, ALogP 3.47, HBA 5, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O
InChIKey: HRAQDVZJYIAWOV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.42, ALogP 2.44, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): CC1(C)Oc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2N(CCNC(=O)CO)C1=O
InChIKey: XQPRWMCRLJMFTP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.34, ALogP 3.22, HBA 5, HBD 3, PSA 90.9, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIKey: JIMZYWHOJZKVBJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig dopamine D1 receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig dopamine D1 receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig dopamine D1 receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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(=O)[C@H](C)O)c1=O
InChIKey: VZQUYZBJYXLPLQ-AWEZNQCLSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.45, ALogP 2.83, HBA 6, HBD 3, PSA 96.25, QED 0.52
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(N)=O)c1=O
InChIKey: APYONNMRNATNGB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.41, ALogP 3, HBA 5, HBD 3, PSA 102.04, QED 0.57
Compound (SMILES): COc1cc([C@H](O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-GFCCVEGCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: KXJLSOCOYQLHGA-RTWAWAEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain 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: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig dopamine D1 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.76, ALogP 5.86, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): COc1cc(-c2ccc(C(C)(C)C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: AOJOORYEHDDWCH-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.55, ALogP 5.08, HBA 5, HBD 2, PSA 87.05, QED 0.58
Compound (SMILES): COc1cc([C@@H](C)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SZUKDSREWMWEHD-JTQLQIEISA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.37, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: IWCQTTZIUAHSAM-HRAFCDAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)[C@@H](C)O)c1=O
InChIKey: VZQUYZBJYXLPLQ-CQSZACIVSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.45, ALogP 2.83, HBA 6, HBD 3, PSA 96.25, QED 0.52
Compound (SMILES): CC(C)c1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O
InChIKey: XFTDBTAJAARKRC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.47, ALogP 3.26, HBA 6, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: POZXHKGYVSZVAB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity to pig dopamine D1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 594.29, ALogP 6, HBA 7, HBD 1, PSA 79.54, QED 0.27
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C
InChIKey: NQBNSJKYKJECKP-GOSISDBHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): CC[C@H](C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-GFCCVEGCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): COc1ccc(C)c([C@@H](C#Cc2c(C)nc(N)nc2N)OC)c1
InChIKey: RGYYATTVLQHDGD-OAHLLOKOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 312.37, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1cc([C@H](C)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SZUKDSREWMWEHD-SNVBAGLBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.37, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc([C@@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-CYBMUJFWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCC(C)CC1
InChIKey: MXWMCVCPOFWZJL-CSODTCANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 501.85, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(C(C)(C)C)cc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: AOJOORYEHDDWCH-MRXNPFEDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.55, ALogP 5.08, HBA 5, HBD 2, PSA 87.05, QED 0.58
Compound (SMILES): COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: XZXVRKHUCSXVBM-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1ccc(C)c([C@H](C#Cc2c(C)nc(N)nc2N)OC)c1
InChIKey: RGYYATTVLQHDGD-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 312.37, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1cc([C@@H](O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: RHACIVBNVYPEIU-JZZHCZAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CCO)c1=O
InChIKey: OPWMHRPIBJVJTC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.45, ALogP 2.83, HBA 6, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc([C@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: XZGMQUSVBDCMJR-NYERXWLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42