lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: OXRXBJGSNZVEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: ONQMFQGGVUVMEJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1nccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: IYYLIZWRYYVEPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WGUXZUJQKAYUSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Fc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: FIZTZZUELBWXAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: HAHDKXDDOBLEEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Fc1cccc(-c2cc(-c3cnc4nc(C(F)(F)F)ccn34)ccn2)c1
InChIKey: UUEUFEHEKXFNOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: ZLTZGADBISMZKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 370.33, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: PUNLHXOQDSEUQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 383.31, ALogP 4.49, HBA 5, HBD 0, PSA 66.87, QED 0.48
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccccn3)cnc2n1
InChIKey: UBZQMNGVBPUKCE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cccc(Br)n3)cnc2n1
InChIKey: KMGQMDWTLIZLHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 343.11, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: QIWRIQRYIRGJCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 332.21, ALogP 3.83, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: XGMPKZHPHLEVGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: AZLLXOVNVMQRNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ccn3)cnc2n1
InChIKey: NPMPSLSQLVNXQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 298.65, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WXCRCHQGSPOSLF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ncn3)cnc2n1
InChIKey: XKPNKSWJZIWBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccnc(Cl)n3)cnc2n1
InChIKey: KVTRKSLNWMZSSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1
InChIKey: SOLFHEZOCDBPSQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 371.42, ALogP 4.91, HBA 4, HBD 1, PSA 61.32, QED 0.56
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
InChIKey: YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.59, ALogP 4.42, HBA 2, HBD 0, PSA 9.86, QED 0.39
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2n1
InChIKey: UPMDLTAPSSWEPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.4, ALogP 4.3, HBA 5, HBD 1, PSA 74.21, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1F
InChIKey: FIXFKUDATBTRAZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.41, ALogP 5.05, HBA 4, HBD 1, PSA 61.32, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: OXRXBJGSNZVEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: ONQMFQGGVUVMEJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1nccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: IYYLIZWRYYVEPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WGUXZUJQKAYUSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Fc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: FIZTZZUELBWXAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: HAHDKXDDOBLEEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Fc1cccc(-c2cc(-c3cnc4nc(C(F)(F)F)ccn34)ccn2)c1
InChIKey: UUEUFEHEKXFNOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: ZLTZGADBISMZKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 370.33, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: PUNLHXOQDSEUQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.31, ALogP 4.49, HBA 5, HBD 0, PSA 66.87, QED 0.48
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccccn3)cnc2n1
InChIKey: UBZQMNGVBPUKCE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cccc(Br)n3)cnc2n1
InChIKey: KMGQMDWTLIZLHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 343.11, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: QIWRIQRYIRGJCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 332.21, ALogP 3.83, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: XGMPKZHPHLEVGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: AZLLXOVNVMQRNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ccn3)cnc2n1
InChIKey: NPMPSLSQLVNXQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 298.65, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WXCRCHQGSPOSLF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ncn3)cnc2n1
InChIKey: XKPNKSWJZIWBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccnc(Cl)n3)cnc2n1
InChIKey: KVTRKSLNWMZSSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1
InChIKey: SOLFHEZOCDBPSQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.42, ALogP 4.91, HBA 4, HBD 1, PSA 61.32, QED 0.56
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): C1=C2CN3CC[C@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
InChIKey: CIRUUTNLDXXBKU-HCKBHOMASA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 584.76, ALogP 4.27, HBA 6, HBD 0, PSA 31.42, QED 0.43
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2n1
InChIKey: UPMDLTAPSSWEPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 372.4, ALogP 4.3, HBA 5, HBD 1, PSA 74.21, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1F
InChIKey: FIXFKUDATBTRAZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 389.41, ALogP 5.05, HBA 4, HBD 1, PSA 61.32, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
InChIKey: YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.59, ALogP 4.42, HBA 2, HBD 0, PSA 9.86, QED 0.39
Compound (SMILES): C1=C2CN3CC[C@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
InChIKey: CIRUUTNLDXXBKU-HCKBHOMASA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 584.76, ALogP 4.27, HBA 6, HBD 0, PSA 31.42, QED 0.43
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: MNXUZAOQXFTGTG-GOIXWRCSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization in MT2 cells
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 592.78, ALogP 3.64, HBA 8, HBD 3, PSA 125.4, QED 0.3
Compound (SMILES): C/C1=C\[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIKey: RIVKDDXPCFBMOV-PTDQARIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase domain (unknown origin) using Tyr6 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte kinase assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.49, ALogP 4.78, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12
InChIKey: URNMUIDFWOJTPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by luminescence based kinase assay
Measurement: Ki = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 510.43, ALogP 6.54, HBA 6, HBD 1, PSA 82.99, QED 0.22
Compound (SMILES): CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCS2=CC=CC=C2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: USCVBLRITFTCIJ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-XL
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 539.61, ALogP 5.09, HBA 6, HBD 2, PSA 118.41, QED 0.22
Compound (SMILES): CCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O
InChIKey: VREBHIIBSKFJFH-OFPFXQEYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1045.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4O)c3o2)cc1
InChIKey: GZTVUTQZSAZUIY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChIKey: TYUMAYSMJLPFAN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccccc1Cl
InChIKey: DPPAACSODVIBIE-QPPBQGQZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1cccc(C(F)(F)F)c1
InChIKey: LUNRJOHCWGGILG-RPWUZVMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 459.56, ALogP 5.01, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: DNCXPYGCTRGWJY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.35, ALogP 2.42, HBA 8, HBD 2, PSA 115.05, QED 0.54
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)cc1
InChIKey: NVLZMKLJWHULAG-RPWUZVMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: QEQDTPMQMKDYJW-FLIBITNWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.36, ALogP 3.05, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: LCIMOJQEZXDWTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.35, ALogP 3.34, HBA 8, HBD 3, PSA 139.51, QED 0.4
Compound (SMILES): Clc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIKey: YNUBXRLSUZAOAE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.22, ALogP 5, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccccc4)c3n2)CC1
InChIKey: HZRMFYAOISJZBB-AULYBMBSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.36, ALogP 1.93, HBA 7, HBD 2, PSA 88.75, QED 0.77
Compound (SMILES): Clc1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
InChIKey: PNDYXOWYKQCCQE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.22, ALogP 5, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): Clc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: CSNZQZRMTZORRS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 375.22, ALogP 5, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): Fc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIKey: SQWQKIUENAZSAY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.76, ALogP 4.49, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1C
InChIKey: UGCYEHRWQXCTER-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.52, ALogP 2.69, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1
InChIKey: LBCGZHCUSUIQSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1
InChIKey: ZLEDMBUPNMQBLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.44, ALogP 1.68, HBA 6, HBD 5, PSA 148.94, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
InChIKey: WQYYMPPWOSESOT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 422.49, ALogP 2.08, HBA 8, HBD 1, PSA 96.62, QED 0.55
Compound (SMILES): Cc1cccnc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(=N)N)c1F
InChIKey: JHSKBUNKGPCMBL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.44, ALogP 1.68, HBA 6, HBD 5, PSA 148.94, QED 0.16
Compound (SMILES): Cc1ccnc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)c1
InChIKey: QSBUUBXMFWELHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 449.44, ALogP 1.68, HBA 6, HBD 5, PSA 148.94, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)Cc2ccncc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: JUVBYNCZKRSBLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.94, ALogP 5.05, HBA 5, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCONC(=N)N
InChIKey: STHCHQXQLDMISY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.41, ALogP 1.37, HBA 6, HBD 5, PSA 148.94, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)Cc2cccnc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: MBNHYSACNLWTFZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.94, ALogP 5.05, HBA 5, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1
InChIKey: OWCRGMTXRLQPSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.64, ALogP 4.76, HBA 7, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: FVIIFUOCWXBFMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 508.6, ALogP 4.99, HBA 6, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: NXEYJEPOEMMBPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 536.65, ALogP 5.77, HBA 6, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1
InChIKey: CBZHOVUXXVXVNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.06, ALogP 4.68, HBA 6, HBD 4, PSA 127.93, QED 0.22
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NS(=O)(=O)Cc4ccc(Cl)c(Cl)c4)c3)n2)c1
InChIKey: OCBCSZRKQIGAFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 634.55, ALogP 6.5, HBA 7, HBD 4, PSA 155.75, QED 0.14
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C/C=C\CCC(N)=O
InChIKey: CTSOUSRCWCZQCB-KSANXNSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.59, ALogP 0.07, HBA 5, HBD 5, PSA 159.49, QED 0.35
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIKey: ZCCQJRPGTUXMST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 464.01, ALogP 4.76, HBA 5, HBD 2, PSA 74.49, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RFGAANHNJBCQAS-LFUPQXEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 529.64, ALogP 0.41, HBA 6, HBD 6, PSA 179.72, QED 0.27
Compound (SMILES): Cc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: CZEDAPGUDUPBHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.6, ALogP 4.42, HBA 5, HBD 2, PSA 74.49, QED 0.55
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIKey: RLVHHMUTZQQOFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 454.58, ALogP 3.98, HBA 6, HBD 2, PSA 98.28, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1ccccc1C(F)(F)F
InChIKey: CKRIFUKNNIFAOQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 371.28, ALogP 5.19, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: MNSSEMZFKILJRI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 372.18, ALogP 5.47, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1Cl
InChIKey: SKWYKJHAARIWNY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 304.18, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl
InChIKey: VGOLVRGGNCUZHH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.07, ALogP 5.76, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2Br)nnc1-c1ccccc1C(F)(F)F
InChIKey: MBOZUGMFGFMJRX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.18, ALogP 4.93, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc2ccccc2c1
InChIKey: ADUBKELDHZMPAG-IZLXSDGUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.62, ALogP 5.15, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1cccc(Cl)c1
InChIKey: DRZPPVFBGGBMTR-RPWUZVMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: DNPVLOAPPUENBG-QPPBQGQZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.51, ALogP 4.63, HBA 4, HBD 0, PSA 60.93, QED 0.53