lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C[C@@H](Br)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UAQVJEFBYRXVPW-YOTXKYLOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 365.31, ALogP 4.46, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C[C@]12C[C@@H](O)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: TUUUEQXMRRIGLT-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 15310.87 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NFCSMRBOVFXPGJ-OPDDSMGGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 11803.21 nM (pChEMBL 4.929999828338623)
Descriptors: MW 316.44, ALogP 3.71, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): CCO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WRSBMOMWAZJICA-XDBTUQKASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 11803.21 nM (pChEMBL 4.929999828338623)
Descriptors: MW 330.47, ALogP 4.1, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YQNJYTBGWLKUKB-QEFISFJRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.43, ALogP 3.84, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): C[C@]12C=C(CCCc3ccccc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RQFRPABALVIVKY-NKILSJRUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by radiometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.58, ALogP 6.26, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): C[C@]12CC[C@H](OC=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XAVFJAHWRDOQEY-VLLQHRMFSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.42, ALogP 3.24, HBA 4, HBD 0, PSA 60.44, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIKey: MGRXPDWGILOCHJ-AVZJEMISSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.45, ALogP 3.63, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): C[C@]12CCCC=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JISJLOKIFQHNNQ-IEVKOWOJSA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CSC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: BZYIICZUVPPSEB-PFIYWFKMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4395.42 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.51, ALogP 4.78, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C(Sc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CLKVUYDHWSHNGQ-BKCLIDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 394.58, ALogP 6.21, HBA 3, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): C[C@]12C=CC(=O)C(Sc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MMYLCMINTKNPSR-BKCLIDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.56, ALogP 5.98, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C(Sc3ccccc3)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CPXMJCCOZGKHHR-BKCLIDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.56, ALogP 5.98, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C(Sc3ccccc3)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GEUFOQJFKBUMBB-BKCLIDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 65.01 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.55, ALogP 5.76, HBA 3, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C(F)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QBRBEAIYDMHSJE-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 479.73 nM (pChEMBL 6.320000171661377)
Descriptors: MW 304.4, ALogP 4.38, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CCCC(=O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LCPOBMSQUCCYJO-IEVKOWOJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)C(c3ccc(OS(N)(=O)=O)cc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LHFKTNRAFRYNHC-BKCLIDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 457.59, ALogP 4.2, HBA 5, HBD 1, PSA 103.53, QED 0.73
Compound (SMILES): CCCCC[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: VIEGBWJBDLNCHK-PTZDDJATSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.55, ALogP 5.89, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CCCCCC[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: SLICLEJAYRJPGX-IXBCVXAVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 429.54 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.58, ALogP 6.28, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CCCCCCCC[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: QXVZXNLZKUQGFQ-IKCDGGAZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 398.63, ALogP 7.06, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CCCCC[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: VIEGBWJBDLNCHK-QEDSVCCZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.55, ALogP 5.89, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CCCCCC[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: SLICLEJAYRJPGX-NRDYJASWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.58, ALogP 6.28, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CCCCCCCC[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: QXVZXNLZKUQGFQ-YNDVRPKCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 5105.05 nM (pChEMBL 5.289999961853027)
Descriptors: MW 398.63, ALogP 7.06, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC[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: XCVPQQKZRNPVKM-NRPQEYHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 53.95 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCCC[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: WLAOFEXUHCVHAH-PTZDDJATSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 53.95 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.53, ALogP 5.67, HBA 2, HBD 0, PSA 34.14, QED 0.61
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-KYOGTECMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 36.98 nM (pChEMBL 7.429999828338623)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccc(CO)cc4)s3)ccc21
InChIKey: JVYDJHPQTXVJJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.24, HBA 4, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LNBZIEPFUNOHBK-FDFNWHSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 405.59, ALogP 4.82, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DBVYDFNFUFJLMD-OILAERQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.57, ALogP 5.1, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NC(C)=O)c1ccccc1
InChIKey: HSRRGOPJZKFMKY-ZCJYOONXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 447.62, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccccc1
InChIKey: MSWKQEUSFJHFAI-YNMFNDETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.57, ALogP 4.85, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccc(F)c(F)c1
InChIKey: UFEMXZMKVJURRG-QBGQUKIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 442.55, ALogP 5.13, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccccc1)c1ccccc1
InChIKey: PDBBHFKTVSXHEW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.48, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCc1ccccc1)c1ccccc1
InChIKey: ULYBJDQUZYCJLM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.51, ALogP 4.53, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: WUGXJMXVHUVBQK-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 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 231.22, ALogP 0.4, HBA 8, HBD 2, PSA 107.16, QED 0.66
Compound (SMILES): CC(C)Nc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: JVNIUHAVIAHYCZ-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 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 259.27, ALogP 1.18, HBA 8, HBD 2, PSA 107.16, QED 0.73
Compound (SMILES): Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: KTRATDJORYAFKA-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 299.34, ALogP 2.11, HBA 8, HBD 2, PSA 107.16, QED 0.76
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: BCJLRYNWJFOABF-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 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 307.32, ALogP 1.97, HBA 8, HBD 2, PSA 107.16, QED 0.59
Compound (SMILES): CNc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: ZATUCPRBMVYFLY-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.34, ALogP 2.46, HBA 8, HBD 3, PSA 122.27, QED 0.52
Compound (SMILES): CC(C)Nc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: UDOOWYNSRLPYAH-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 378.4, ALogP 3.24, HBA 8, HBD 3, PSA 122.27, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: PBXFOUQUQNIFAX-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 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.46, ALogP 4.17, HBA 8, HBD 3, PSA 122.27, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: BKGGNZPNCWNCBQ-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.44, ALogP 4.04, HBA 8, HBD 3, PSA 122.27, QED 0.37
Compound (SMILES): CNc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: HFNKEYSOOSBXSY-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 335.33, ALogP 2.07, HBA 8, HBD 2, PSA 110.24, QED 0.59
Compound (SMILES): CC(C)Nc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: BUASTGDZJIEJAC-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 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 363.38, ALogP 2.85, HBA 8, HBD 2, PSA 110.24, QED 0.56
Compound (SMILES): O=C(Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: TVJWAQDNHMFKFF-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 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.45, ALogP 3.78, HBA 8, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): O=C(Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: WCSVRVISKLMGQV-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.43, ALogP 3.64, HBA 8, HBD 2, PSA 110.24, QED 0.44
Compound (SMILES): CNc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: UIJTUNGBZZGOBB-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 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.35, ALogP 2, HBA 8, HBD 2, PSA 110.24, QED 0.57
Compound (SMILES): CC(C)Nc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: DDBNUUGAISIDIP-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 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.41, ALogP 2.78, HBA 8, HBD 2, PSA 110.24, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: FLEMRKBTYOJIRL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 417.47, ALogP 3.71, HBA 8, HBD 2, PSA 110.24, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: XDBHEXCFNGFAMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 425.45, ALogP 3.57, HBA 8, HBD 2, PSA 110.24, QED 0.41
Compound (SMILES): c1ccc(Oc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: BODOXDQXJDANSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 560 nM (pChEMBL 6.25)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 177 nM (pChEMBL 6.75)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 119.95 nM (pChEMBL 6.920000076293945)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 109.9 nM (pChEMBL 6.960000038146973)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 359.75 nM (pChEMBL 6.440000057220459)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 389.94 nM (pChEMBL 6.409999847412109)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 314.77 nM (pChEMBL 6.5)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 264.85 nM (pChEMBL 6.579999923706055)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 219.79 nM (pChEMBL 6.659999847412109)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 429.54 nM (pChEMBL 6.369999885559082)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 739.61 nM (pChEMBL 6.130000114440918)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 41.98 nM (pChEMBL 7.380000114440918)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.57, ALogP 6.37, 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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 77.98 nM (pChEMBL 7.110000133514404)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 92.04 nM (pChEMBL 7.039999961853027)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 72.95 nM (pChEMBL 7.139999866485596)
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.37, ALogP 5.1, HBA 2, HBD 0, PSA 34.14, QED 0.54
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
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: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 790.68 nM (pChEMBL 6.099999904632568)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 719.45 nM (pChEMBL 6.139999866485596)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.67
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2218.2 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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 60.95 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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 172.19 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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
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: Inhibition of aromatase (unknown origin)
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1425.61 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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 231.74 nM (pChEMBL 6.630000114440918)
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 16.71 nM (pChEMBL 7.78000020980835)
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 7.691 nM (pChEMBL 8.109999656677246)
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 14.89 nM (pChEMBL 7.829999923706055)
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 18.71 nM (pChEMBL 7.730000019073486)
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: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 12.91 nM (pChEMBL 7.889999866485596)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
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 H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
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 H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.54, ALogP 3.91, HBA 5, HBD 1, PSA 44.29, QED 0.72