lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Oc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: BODOXDQXJDANSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.42, ALogP 4.32, HBA 8, HBD 1, PSA 90.37, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: DIMJKIOOMFMVOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 384.4, ALogP 4.18, HBA 8, HBD 1, PSA 90.37, QED 0.47
Compound (SMILES): Fc1ccc(CNc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: OREYFLNDMNRUND-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.39, ALogP 4.32, HBA 8, HBD 1, PSA 90.37, QED 0.45
Compound (SMILES): CNc1nc(NC2CCCCC2)n2nc(-c3ccco3)nc2n1
InChIKey: IGCQNEVNGQSBBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 313.37, ALogP 2.57, HBA 8, HBD 2, PSA 93.17, QED 0.76
Compound (SMILES): CC(C)Nc1nc(NC2CCCCC2)n2nc(-c3ccco3)nc2n1
InChIKey: GWHGVYPWMAAHQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.42, ALogP 3.34, HBA 8, HBD 2, PSA 93.17, QED 0.73
Compound (SMILES): c1coc(-c2nc3nc(NC4CCCCC4)nc(NC4CCCCC4)n3n2)c1
InChIKey: VJFXMMSUQDAMEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.48, ALogP 4.27, HBA 8, HBD 2, PSA 93.17, QED 0.68
Compound (SMILES): c1ccc(CNc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: CBMMILLJUHOOQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.46, ALogP 4.14, HBA 8, HBD 2, PSA 93.17, QED 0.51
Compound (SMILES): CNc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: NFFSPNMENJFRJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 321.34, ALogP 2.43, HBA 8, HBD 2, PSA 93.17, QED 0.58
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: JAHXLVSZGUHXNI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.4, ALogP 3.21, HBA 8, HBD 2, PSA 93.17, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: VWEYZPFNBQUCID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.44, ALogP 4, HBA 8, HBD 2, PSA 93.17, QED 0.43
Compound (SMILES): CNc1nc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc2n1
InChIKey: MXCUPECTZIYFES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.33, ALogP 2.57, HBA 8, HBD 2, PSA 93.17, QED 0.58
Compound (SMILES): Fc1ccc(CNc2nc(NC3CCCCC3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: MFDDHVJCVCVPIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.45, ALogP 4.28, HBA 8, HBD 2, PSA 93.17, QED 0.49
Compound (SMILES): Fc1ccc(CNc2nc(NCc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: PKKYZWGIYWKCJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 415.43, ALogP 4.14, HBA 8, HBD 2, PSA 93.17, QED 0.41
Compound (SMILES): Fc1ccc(CNc2nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: AUVBDTQCKUVYRW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 433.42, ALogP 4.28, HBA 8, HBD 2, PSA 93.17, QED 0.4
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: SPQYFKZBWJXPTC-UNGCGJEISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: OVURERDJMLXMHG-YBKKEEBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: BBWNGNWLDMFXAW-XOJMLDNQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.46, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: LEIWUALXUKRPTD-JPHGXWTRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.49, ALogP 5.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: OVURERDJMLXMHG-ZYVPZICASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: BBWNGNWLDMFXAW-SWXUPSNXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.46, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: LPMDCPLRVPBTRF-DAELLWKTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: HNNXUYBLCMXKEP-TYFMXVJSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: FCYOMCXDTLVWGM-BDCMKUQMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.48, ALogP 5.03, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: ZLKYFVTWGZQCCO-ILBLIPTMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.51, ALogP 5.42, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: CVUSXQYHSOFLCF-YGPPEJNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.53, ALogP 5.81, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CCCCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: IAIPYQCHIOENDT-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.56, ALogP 6.2, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): CCCCCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: UABLIZUFWULGLU-SHGLSTRNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.59, ALogP 6.59, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YEWSFUFGMDJFFG-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DDVBAYPHNXVJDE-DAELLWKTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 296.41, ALogP 4.03, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: QBCUYVISLILVGZ-TYFMXVJSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 310.44, ALogP 4.42, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: LKOTWAQBXMBDFM-BDCMKUQMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 324.46, ALogP 4.81, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: UBMOAWNFFOYFHT-ILBLIPTMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 338.49, ALogP 5.2, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DVTVQABLZMTIEW-YGPPEJNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 352.52, ALogP 5.59, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCCCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: IXGQGOKWSSZLJO-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.55, ALogP 5.98, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CCCCCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: WHLXLOGIIYCOBB-SHGLSTRNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.57, ALogP 6.37, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](CCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GDBQGAJBAPVDMI-YNDVRPKCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.57, ALogP 5.95, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](CCCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XONFRICWKJQFQT-IDZUJHNRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.62, ALogP 6.73, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C=C1C(Cc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RCHPIVYWDYDQHI-SHGLSTRNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.52, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C=C1C(CCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XJGKKKIDTXSJFB-FNVGUGSDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 388.55, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(CCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DPHOHOAOEOPDDH-FNVGUGSDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 386.54, ALogP 5.64, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: AMIDPDOKRBRJTC-TTZDETBQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.56, ALogP 5.19, HBA 4, HBD 0, PSA 60.44, QED 0.47
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FENZYWUSZAFNEI-JYAKILMVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.54, ALogP 5.28, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): CC1(C)C[C@@]2(C)C(=CC1=O)[C@@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ONZNYUINEAKZPL-AZVSBUCYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.37, ALogP 5.1, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): CC1(C)C[C@@]2(C)C(=CC1=O)[C@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ONZNYUINEAKZPL-ZGKZZVMJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 393.37, ALogP 5.1, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C=C1C(c1ccc(O)cc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KEXUWGQHFHJIIR-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.5, ALogP 5.1, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): C[C@]12CCC(=O)C=C1C(c1ccc(OS(N)(=O)=O)cc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DVTWHUORCMZPOH-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.58, ALogP 3.97, HBA 5, HBD 1, PSA 103.53, QED 0.74
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](c1ccc(O)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GISMYBZYAIMWAU-QDRUZAQNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.51, ALogP 5.19, HBA 3, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](c1ccc(OS(N)(=O)=O)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZFLRZYJHZNGINZ-QDRUZAQNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.59, ALogP 4.06, HBA 5, HBD 1, PSA 103.53, QED 0.74
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(c1ccc(O)cc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEWXRYHDXYERTJ-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 374.48, ALogP 4.87, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(c1ccc(OS(N)(=O)=O)cc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UBTLYYAEGLWUQX-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 453.56, ALogP 3.75, HBA 5, HBD 1, PSA 103.53, QED 0.75
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RPWPWKCZEURREI-BMSLSITRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of human aromatase extracted from placental microsomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 304.4, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RPWPWKCZEURREI-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of human aromatase extracted from placental microsomes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.4, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-JKNDIDBPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: UYOQAIUOBLCZNG-XIBJKWCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 342.52, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](Cc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GOFPYVGJAASCMJ-YSOVCADESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-LVWDTYCVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: FCLHZVTXXAVKHH-NRPQEYHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: UYOQAIUOBLCZNG-CIHYYMKPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 342.52, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C=C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: ARRQBDZYCGGZAB-NRPQEYHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C/C=C1\C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: HYXMDUCXAFDDDW-QBLSMSCXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C#CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GFGIGWKDEBZVMT-GCSHOIHQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 324.46, ALogP 4.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C#CC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GFGIGWKDEBZVMT-LIMDRZENSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 324.46, ALogP 4.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](CC[N+](=O)[O-])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BXJVXACCPAXXML-QAXSQSOOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.45, ALogP 3.76, HBA 4, HBD 0, PSA 77.28, QED 0.57
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](CC=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZZWIVTZHEAIWFH-QAXSQSOOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.44, ALogP 3.68, HBA 3, HBD 0, PSA 51.21, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: LRJPRBBQPHFRQN-ICCXANDQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.65, ALogP 4.59, HBA 7, HBD 1, PSA 98.77, QED 0.54
Compound (SMILES): C[C@]12C=CC(=O)C=C1C=C(c1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NMLPFJDDIKKFFL-OWUXGNKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of [1beta-3H]androstenedione
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.48, ALogP 5.17, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@]12C=CC(=O)C=C1C=C(Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: TZJKJQQPVWTQSG-AEFDYNLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of [1beta-3H]androstenedione
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.51, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): C[C@]12C=CC(=O)C=C1C=C(CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KAZZIVRRZAPNCV-CVSNDOPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of [1beta-3H]androstenedione
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.54, ALogP 5.64, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VVDWEHROXAUWQZ-AEFDYNLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.52, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UZQLPUCVJYDRKC-CVSNDOPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.55, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(c1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OPLIQEAVVVBVAF-OWUXGNKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.5, ALogP 5.39, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MLUYKSFWFXYPLT-WVSGMKLRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.52, ALogP 5.33, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CVZWLEKWQMZIPS-AYEIPMSGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.55, ALogP 5.72, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ORKDNWIQCNZPMX-UELGWYSCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.58, ALogP 6.11, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SACZGWYCTHJDED-YWRXSOOUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.55, ALogP 5.63, HBA 4, HBD 0, PSA 77.28, QED 0.46
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: COSGWTXZXLYRNL-YWRXSOOUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.57, ALogP 5.3, HBA 3, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BREBSGFQAQMNJM-MANLUGHYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.58, ALogP 6.02, HBA 4, HBD 0, PSA 77.28, QED 0.41
Compound (SMILES): C[C@]12CCCCC1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SVDSXMKJDCDWLU-ZENYQMPMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: XYWXZLNTBBSVNH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): Cc1ccc(CNc2nc3c(c(N4CCN(C)CC4)n2)CCc2ccccc2-3)cc1
InChIKey: DASXSVINLZRITJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.54, ALogP 3.91, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(F)cc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: ZAAKGSGSFGONCJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.51, ALogP 3.75, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): COc1ccc(CNc2nc3c(c(N4CCN(C)CC4)n2)CCc2ccccc2-3)cc1
InChIKey: GMLBFSTYFXZCTE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.54, ALogP 3.61, HBA 6, HBD 1, PSA 53.52, QED 0.69
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: PZTGVHUXCPOBHG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 399.54, ALogP 3.65, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)c3c(n2)-c2ccccc2CC3)CC1
InChIKey: PAICRLKZKAWHPK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)c3c(n2)-c2ccccc2CC3)CC1
InChIKey: YHEMXXBTMXEOQE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 399.54, ALogP 3.65, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2CCc2ccccc2-3)cc1-c1ccc(Cl)cc1
InChIKey: ILXVEBRYSUWBAI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 526.08, ALogP 5.94, HBA 6, HBD 1, PSA 53.52, QED 0.34
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(NCc3ccccc3)n2)CC1
InChIKey: NIACEGZKGSHPHM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.48, ALogP 3.51, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: ZJMSFLXJAVTTGF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.5, ALogP 3.52, HBA 6, HBD 1, PSA 53.52, QED 0.7
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(NCCc3ccccc3)n2)CC1
InChIKey: RJBSDPQABLYGGQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 373.5, ALogP 3.55, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: RFPYRXIBFBABHX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.48, ALogP 3.51, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3)nc(N3CCN(C)CC3)n2)cc1
InChIKey: MYARBFIZJDVZQI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.5, ALogP 3.52, HBA 6, HBD 1, PSA 53.52, QED 0.7
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: MSIMDJAXIIXXGB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.5, ALogP 3.55, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)nc3c2-c2ccccc2CC3)CC1
InChIKey: QIADSGUZWUBRMG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): COc1ccc(CNc2nc3c(c(N4CCN(C)CC4)n2)-c2ccccc2CC3)cc1
InChIKey: VMWDGVHSQTWDFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 415.54, ALogP 3.61, HBA 6, HBD 1, PSA 53.52, QED 0.69
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)nc3c2-c2ccccc2CC3)CC1
InChIKey: IIYATULJMMKALI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 399.54, ALogP 3.65, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): CN1CCN(c2nc3c(c(N4CCN(C)CC4)n2)-c2ccccc2CC3)CC1
InChIKey: MUIFBAAAIAZNFI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 378.52, ALogP 1.75, HBA 6, HBD 0, PSA 38.74, QED 0.79
Compound (SMILES): C(=N/OCc1ccccc1)\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: XQWLHARSWZDSGW-LFVJCYFKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.43, ALogP 5.09, HBA 4, HBD 0, PSA 39.41, QED 0.36
Compound (SMILES): Fc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: UESAILKPJNGMJW-MFKUBSTISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 371.42, ALogP 5.23, HBA 4, HBD 0, PSA 39.41, QED 0.34
Compound (SMILES): Clc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: JUHNVVRHLPDZBB-MFKUBSTISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.87, ALogP 5.74, HBA 4, HBD 0, PSA 39.41, QED 0.31
Compound (SMILES): Clc1ccc(CO/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(Cl)c1
InChIKey: STPLKWGZACWGKV-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 422.32, ALogP 6.4, HBA 4, HBD 0, PSA 39.41, QED 0.27
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2)cc1
InChIKey: VFJFEYWEBXHYDO-PCLIKHOPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 40570 nM (pChEMBL 4.389999866485596)
Descriptors: MW 367.45, ALogP 5.4, HBA 4, HBD 0, PSA 39.41, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2F)cc1
InChIKey: JANFQSYZTNXTGC-CVKSISIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.44, ALogP 5.54, HBA 4, HBD 0, PSA 39.41, QED 0.32
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1
InChIKey: IAHBPBIFBMNABI-CVKSISIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 34580 nM (pChEMBL 4.460000038146973)
Descriptors: MW 401.9, ALogP 6.05, HBA 4, HBD 0, PSA 39.41, QED 0.29
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: IICWQFKWSAJDJF-MZJWZYIUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 436.34, ALogP 6.71, HBA 4, HBD 0, PSA 39.41, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2)cc1
InChIKey: UNXXZTLOCIZKAO-PCLIKHOPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 26290 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.45, ALogP 5.1, HBA 5, HBD 0, PSA 48.64, QED 0.33
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2F)cc1
InChIKey: DSTBKIIZCPNNOY-CVKSISIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 20220 nM (pChEMBL 4.690000057220459)
Descriptors: MW 401.44, ALogP 5.24, HBA 5, HBD 0, PSA 48.64, QED 0.31
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1
InChIKey: FHUSGVZMAOKKBF-CVKSISIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 20160 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.9, ALogP 5.75, HBA 5, HBD 0, PSA 48.64, QED 0.28
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: FAXRFIHHKXBYQC-MZJWZYIUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 27230 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.34, ALogP 6.41, HBA 5, HBD 0, PSA 48.64, QED 0.24