lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1
InChIKey: NRYUMMAPAGADPD-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 307.37, ALogP 4.33, HBA 4, HBD 1, PSA 52.32, QED 0.57
Compound (SMILES): Nc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: ZPCBQTQWXMXPJL-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 307.37, ALogP 4.33, HBA 4, HBD 1, PSA 52.32, QED 0.57
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4cccc(O)c4)s3)ccc21
InChIKey: ZVJFIRGHKIXFGB-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 308.36, ALogP 4.46, HBA 4, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccc(O)cc4)s3)ccc21
InChIKey: CKXJZQNGRVBGAP-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.36, ALogP 4.46, HBA 4, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1
InChIKey: VYUSWRPXHCFJHY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.37, ALogP 4.62, HBA 4, HBD 0, PSA 50.09, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: VTMALTUEKXJTDH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.37, ALogP 4.62, HBA 4, HBD 0, PSA 50.09, QED 0.65
Compound (SMILES): NC(=O)c1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1
InChIKey: KZTJFUBSOOXLCS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 335.38, ALogP 3.85, HBA 4, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: RQUHNRZOIBFSHS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 335.38, ALogP 3.85, HBA 4, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)CNC4=O)s2)cc1
InChIKey: SPYNWVGZUDPCLR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.4, ALogP 3.42, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4ccc(C(N)=O)cc4)s3)ccc2C1=O
InChIKey: WPXRLDJJDCXBKP-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.43, ALogP 3.77, HBA 3, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: OHXZQRWUUVCCHR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 349.41, ALogP 4.11, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: YBTXGZLJYLRPEA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.45, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)COC5=O)s3)cc2)CC1
InChIKey: SBLPMTQVBIEFHT-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.52, ALogP 4.14, HBA 5, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: KTZTYCVSYSLHOE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.53, ALogP 4.43, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: ZDOIZYCXOUHOHJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.42, ALogP 4.93, HBA 5, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: VJCZSDIILKHYMS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.42, ALogP 4.63, HBA 6, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): C[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: FZSJNSVXJGUNRQ-IZCSWSHDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]AD as substrate by radiometric assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1(C)C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IFQGCFSQXXEGDT-XUHKJIGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]AD as substrate by radiometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KNDVUJIQAHBHEY-UKSSEWCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]AD as substrate by radiometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PUYNIQHFJMOUPW-UKSSEWCLSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1=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: BLSPBNOFGCSCTB-YOFCNZEHSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.32, ALogP 4.63, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): C[C@]12C[C@@H](Cl)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AHGJXKIDQVPEIT-YOTXKYLOSA-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]AD
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 320.86, ALogP 4.3, HBA 2, HBD 0, PSA 34.14, QED 0.62
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: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
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: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
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: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.47, ALogP 4.1, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): CCCCCCC1=C[C@@]2(C)C(=C(O)C1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RVJPAJSRWKJAFE-SUSMOJJHSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 384.56, ALogP 6.09, HBA 3, HBD 1, PSA 54.37, QED 0.58
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
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: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by radiometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by radiometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by radiometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XMFHKAIGHZYAME-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.4, ALogP 3.75, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CC(=O)SC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: GMZBMJBCDDHOMP-VMRCMBGLSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 360.52, ALogP 4.69, HBA 4, HBD 0, PSA 51.21, QED 0.68
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: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 332.51, ALogP 4.78, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCSC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: QZYHZMLBKKTOQU-VMRCMBGLSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.54, ALogP 5.17, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCSC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: KECSLKZJFNOOFU-BAVLDWNYSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 360.56, ALogP 5.56, HBA 3, HBD 0, PSA 34.14, QED 0.66
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 human aromatase extracted from placental microsomes using [1,2-3H]androstenedione as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 390.55, ALogP 5.76, HBA 3, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C(OCc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SZNZJMUEISRLLV-NRUSOEPOSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.54, ALogP 5.63, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)C(Oc3ccccc3)=C1C[C@@H](Sc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CPKALGQGRVBNFS-CASIDSAGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1,2-3H]androstenedione as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 486.68, ALogP 7.26, HBA 4, HBD 0, PSA 43.37, QED 0.46
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: Reversible inhibition of human aromatase extracted from placental microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 304.4, ALogP 4.38, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=C(F)C(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIKey: CHKSRCJORQRXEN-ATYZGLLASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of human aromatase extracted from placental microsomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 290.38, ALogP 3.99, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C(SCF)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NJRKOHLHHUDPLF-PFIYWFKMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta,2beta-3H]androstenedione as substrate after 10 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.5, ALogP 5.08, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[C@]12CCC(=O)C(SCCl)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KEVDHIRSYSCSSY-PFIYWFKMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta,2beta-3H]androstenedione as substrate after 10 mins
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.95, ALogP 5.34, HBA 3, HBD 0, PSA 34.14, QED 0.62
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 457.59, ALogP 4.2, HBA 5, HBD 1, PSA 103.53, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](OC(=O)CBr)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LNWSVVQNLWDXSM-QQOOJKGVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1,2-3H]androstenedione as substrate after 20 mins by scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.35, ALogP 4, HBA 4, HBD 0, PSA 60.44, QED 0.5
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): Nc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)O
InChIKey: HEQOOWUEOBULGD-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 351.38, ALogP 4.03, HBA 5, HBD 2, PSA 89.62, QED 0.55
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: CZBUHFFVQRWPLQ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.38, ALogP 3.56, HBA 5, HBD 2, PSA 89.62, QED 0.71
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: VQCQVBZWNWRXKJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.54, ALogP 3.52, HBA 7, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: QEZAMWWZGPMSCM-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.51, ALogP 3.75, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=C(NCCO)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: FYXRSHLMYUUPTA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.44, ALogP 3.18, HBA 6, HBD 3, PSA 95.86, QED 0.58
Compound (SMILES): CC(O)CNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: YUKGUUJEGDEJMF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.46, ALogP 3.57, HBA 6, HBD 3, PSA 95.86, QED 0.56
Compound (SMILES): NC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: XJVMTQBWQRVXIS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.44, ALogP 2.67, HBA 6, HBD 3, PSA 118.72, QED 0.56
Compound (SMILES): NC(=O)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIKey: IODUOEDGFDXYHQ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.46, ALogP 3.06, HBA 6, HBD 3, PSA 118.72, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1N
InChIKey: QKGFFSUTXVFZFV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.4, ALogP 3.43, HBA 5, HBD 2, PSA 95.41, QED 0.56
Compound (SMILES): Nc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)NCCN1CCOCC1
InChIKey: ZKCPVVYGGSXAAO-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 463.56, ALogP 3.4, HBA 7, HBD 2, PSA 93.89, QED 0.43
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1N
InChIKey: BRKHVDUFOBHDAS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.52, ALogP 3.63, HBA 6, HBD 2, PSA 84.66, QED 0.47
Compound (SMILES): CSc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: PNTBEGHDHOWDKY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.45, ALogP 5.47, HBA 4, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccc(CO)cc4)s3)ccc21
InChIKey: JVYDJHPQTXVJJZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.39, ALogP 4.24, HBA 4, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: LHNXSIMYXDMXCR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.45, ALogP 4.16, HBA 5, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1
InChIKey: HOOLISIVKMHSHY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 371.44, ALogP 3.4, HBA 5, HBD 1, PSA 86.46, QED 0.72
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: NNBLTCBZQPROJA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.55, ALogP 4.83, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1
InChIKey: HCEYSZYRKLLAQJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.47, ALogP 4.12, HBA 5, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cn1
InChIKey: ZHXKLRNCGNSIRI-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.37, ALogP 3.25, HBA 5, HBD 1, PSA 82.28, QED 0.74
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccncc4)s3)ccc21
InChIKey: ZXWNSNDAIYJWIF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 293.35, ALogP 4.15, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4ccc5c(c4)COC5=O)s3)ccc21
InChIKey: CHNRCYWYURJXHQ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs assessed as 51Cr release by gamma counting analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.38, ALogP 4.42, HBA 5, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LNBZIEPFUNOHBK-FDFNWHSHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 99.6 nM (pChEMBL 7)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 86.9 nM (pChEMBL 7.059999942779541)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 7.87 nM (pChEMBL 8.100000381469727)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1010 nM (pChEMBL 6)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.45, ALogP 3.57, HBA 8, HBD 2, PSA 110.24, QED 0.41