lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(N)cc2c1OCC2
InChIKey: LFJLJGFDJZJTKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 178.19, ALogP 0.3, HBA 3, HBD 2, PSA 78.34, QED 0.61
Compound (SMILES): CC1Cc2cccc(C(N)=O)c2O1
InChIKey: JKXUEKXDADMQFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 177.2, ALogP 1.11, HBA 2, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): C[C@@H]1Cc2cccc(C(N)=O)c2O1
InChIKey: JKXUEKXDADMQFP-ZCFIWIBFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 177.2, ALogP 1.11, HBA 2, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): C[C@H]1Cc2cccc(C(N)=O)c2O1
InChIKey: JKXUEKXDADMQFP-LURJTMIESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 177.2, ALogP 1.11, HBA 2, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): Cc1cc2c(c(C(N)=O)c1)OC(C)C2
InChIKey: WXGKHDYMZGKMCR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 191.23, ALogP 1.42, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): CC1Cc2cc(F)cc(C(N)=O)c2O1
InChIKey: ZPHKBVTUIABAIO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 195.19, ALogP 1.25, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): C[C@@H]1Cc2cc(F)cc(C(N)=O)c2O1
InChIKey: ZPHKBVTUIABAIO-RXMQYKEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 195.19, ALogP 1.25, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): C[C@H]1Cc2cc(F)cc(C(N)=O)c2O1
InChIKey: ZPHKBVTUIABAIO-YFKPBYRVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 195.19, ALogP 1.25, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): CC1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1
InChIKey: ZKQAOVSCYXKRLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 222.2, ALogP 1.02, HBA 4, HBD 1, PSA 95.46, QED 0.6
Compound (SMILES): CC1Cc2cc(N)cc(C(N)=O)c2O1
InChIKey: MXRQCWTYDXRECS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 192.22, ALogP 0.69, HBA 3, HBD 2, PSA 78.34, QED 0.64
Compound (SMILES): NC(=O)c1cc(F)cc2c1OCC2
InChIKey: HZBFYDISTFMZTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 181.17, ALogP 0.86, HBA 2, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): CC1Cc2c(N)ccc(C(N)=O)c2O1
InChIKey: CDRFUMTWVMQNON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 192.22, ALogP 0.69, HBA 3, HBD 2, PSA 78.34, QED 0.64
Compound (SMILES): NC(=O)c1nn(CCCN2C(=O)C(=O)c3ccccc32)c2ccccc12
InChIKey: HBBPSNQKRMZELJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.36, ALogP 1.75, HBA 5, HBD 1, PSA 98.29, QED 0.71
Compound (SMILES): NC(=O)c1cccc2c1OCC2=O
InChIKey: XHAYQYHWMQRNRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 177.16, ALogP 0.36, HBA 3, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccccc1)C2=O
InChIKey: BFDGEDXDDHLCNG-LCYFTJDESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 265.27, ALogP 2.4, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(Oc3ccccc3)c1)C2=O
InChIKey: UVEWUIZNPYCRJW-UYRXBGFRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 357.37, ALogP 4.19, HBA 4, HBD 1, PSA 78.62, QED 0.71
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(Cl)cc1)C2=O
InChIKey: FGZBIWIBURSQSP-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 299.71, ALogP 3.06, HBA 3, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): COc1cc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)ccc1O
InChIKey: WTCUWVVCLKKRIJ-ZSOIEALJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 311.29, ALogP 2.12, HBA 5, HBD 2, PSA 98.85, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)cc1
InChIKey: OWNILGXARMELDO-ZROIWOOFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.29, ALogP 2.41, HBA 4, HBD 1, PSA 78.62, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccccc1O)C2=O
InChIKey: CWMOTFOFKSSLOC-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.11, HBA 4, HBD 2, PSA 89.62, QED 0.82
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(O)c1)C2=O
InChIKey: KJKXFRNMGQRVHA-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 281.27, ALogP 2.11, HBA 4, HBD 2, PSA 89.62, QED 0.82
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(O)cc1)C2=O
InChIKey: GDNQOWJOOJVFTM-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 281.27, ALogP 2.11, HBA 4, HBD 2, PSA 89.62, QED 0.82
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(O)c(O)c1)C2=O
InChIKey: HBOFUXHOPLHDJN-QPEQYQDCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.27, ALogP 1.81, HBA 5, HBD 3, PSA 109.85, QED 0.58
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: IANCBPDHSPOPRZ-MLPAPPSSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.27, ALogP 1.81, HBA 5, HBD 3, PSA 109.85, QED 0.73
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cc(O)cc(O)c1)C2=O
InChIKey: ASYLXRWIQKENPT-MLPAPPSSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 1.81, HBA 5, HBD 3, PSA 109.85, QED 0.73
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cc(O)ccc1O)C2=O
InChIKey: OCFXNBBOIIKDFP-QPEQYQDCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 1.81, HBA 5, HBD 3, PSA 109.85, QED 0.58
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(OCCN3CCOCC3)c1)C2=O
InChIKey: SXRQHEXKULNRPB-RGEXLXHISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 2.11, HBA 6, HBD 1, PSA 91.09, QED 0.75
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(OCCN3CCCCC3)c1)C2=O
InChIKey: XYYXRJFUXCVMIR-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.27, HBA 5, HBD 1, PSA 81.86, QED 0.76
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
InChIKey: NFUGHAFAKXQGEV-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 392.46, ALogP 3.27, HBA 5, HBD 1, PSA 81.86, QED 0.76
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCOCC3)cc1)C2=O
InChIKey: HKLACZHOKMVNEF-RGEXLXHISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.43, ALogP 2.11, HBA 6, HBD 1, PSA 91.09, QED 0.75
Compound (SMILES): CN1CCN(CCOc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
InChIKey: PQSLLBRCWUCWDQ-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 407.47, ALogP 2.03, HBA 6, HBD 1, PSA 85.1, QED 0.74
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCCN3CCOCC3)cc1)C2=O
InChIKey: CURYXPUPJGUGJZ-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.45, ALogP 2.5, HBA 6, HBD 1, PSA 91.09, QED 0.56
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(=O)N3CCOCC3)cc1)C2=O
InChIKey: LRJJUUGPQSYULJ-PDGQHHTCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 408.41, ALogP 1.64, HBA 6, HBD 1, PSA 108.16, QED 0.75
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC3CO3)cc1)C2=O
InChIKey: SHMSNUPWFZACTQ-PXNMLYILSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.33, ALogP 2.18, HBA 5, HBD 1, PSA 91.15, QED 0.67
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(O)CN3CCOCC3)cc1)C2=O
InChIKey: LORVZILRIYUQII-NDENLUEZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 424.45, ALogP 1.47, HBA 7, HBD 2, PSA 111.32, QED 0.65
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCN(c4ccc(F)cc4)CC3)cc1)C2=O
InChIKey: JJJZFUMXIICAON-BWAHOGKJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.53, ALogP 3.74, HBA 6, HBD 1, PSA 85.1, QED 0.51
Compound (SMILES): CN1CCN(CCS(=O)(=O)Nc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
InChIKey: CNPCGLWVCNKFLC-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.55, ALogP 1.39, HBA 7, HBD 2, PSA 122.04, QED 0.59
Compound (SMILES): CN1CCN(CCCS(=O)(=O)Nc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
InChIKey: HZIREOKHAYTQSX-PGMHBOJBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 484.58, ALogP 1.78, HBA 7, HBD 2, PSA 122.04, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChIKey: GEGSNPGPRRSEET-YWHCRWFKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli JMpbeta5 cells assessed as incorporation of [3H]dTTP into poly(dA)/oligo(dT)18 DNA-template primer after 60 mins
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 396.57, ALogP 6.11, HBA 2, HBD 1, PSA 49.83, QED 0.24
Compound (SMILES): CC1=CC[C@@H]2[C@H](C=C(C)[C@H]3[C@]4(C)OCC[C@@H](C)[C@H]4O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]23O)C1
InChIKey: ROAXMKARTPGXAB-ITGIICLMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli JMpbeta5 cells assessed as incorporation of [3H]dTTP into poly(dA)/oligo(dT)18 DNA-template primer after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.57, ALogP 3.41, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): CC1=CC[C@H]2[C@@H]3[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]4[C@H](C)CCO[C@@]4(C)[C@@H]3C(C)=C[C@@H]2C1
InChIKey: PGBJDDGVFZUUMK-GRMCZHRFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli JMpbeta5 cells assessed as incorporation of [3H]dTTP into poly(dA)/oligo(dT)18 DNA-template primer after 60 mins
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.57, ALogP 4.29, HBA 4, HBD 2, PSA 75.99, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@H]1O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]2(O)[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@H]2[C@]1(C)O
InChIKey: WQAFDIKVNMLDOJ-VHAQSBPASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli JMpbeta5 cells assessed as incorporation of [3H]dTTP into poly(dA)/oligo(dT)18 DNA-template primer after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.58, ALogP 3.39, HBA 5, HBD 4, PSA 107.22, QED 0.29
Compound (SMILES): C=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC
InChIKey: LBYDPIJWXFEKAF-HVTBUZGZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli JMpbeta5 cells assessed as incorporation of [3H]dTTP into poly(dA)/oligo(dT)18 DNA-template primer after 60 mins
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.57, ALogP 5.08, HBA 3, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): C=C1[C@@H]([C@H](C)CC)O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@@]12O
InChIKey: RNNQLHOUBURQQV-LJTYFLQPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli JMpbeta5 cells assessed as incorporation of [3H]dTTP into poly(dA)/oligo(dT)18 DNA-template primer after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.57, ALogP 4.19, HBA 4, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIKey: BDYPMZDGMHOFCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 22.86 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CN1CCN(c2ncnc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: LSKJDQQPOJULCA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor after 45 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 289.77, ALogP 1.94, HBA 5, HBD 0, PSA 45.15, QED 0.85
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccccc3)n2)CC1
InChIKey: VCWIGGUVNPQGRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 270.34, ALogP 0.87, HBA 6, HBD 1, PSA 71.17, QED 0.87
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccccc3Cl)n2)CC1
InChIKey: DTBTZCDWSWGAKY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.79, ALogP 1.53, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3cccc(Cl)c3)n2)CC1
InChIKey: SYLFNVFQICGVKF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 304.79, ALogP 1.53, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): Cc1cccc(-c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: IKSTUDSHPYRQSX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 284.37, ALogP 1.18, HBA 6, HBD 1, PSA 71.17, QED 0.89
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3cccc(C#N)c3)n2)CC1
InChIKey: MJGZXRBFAAQYDP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5161 nM (pChEMBL 5.289999961853027)
Descriptors: MW 295.35, ALogP 0.74, HBA 7, HBD 1, PSA 94.96, QED 0.87
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: WWJYDYWCKUZUPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 304.79, ALogP 1.53, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(F)cc3)n2)CC1
InChIKey: PYNCNYHPZNOBJC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.33, ALogP 1.01, HBA 6, HBD 1, PSA 71.17, QED 0.89
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Br)cc3)n2)CC1
InChIKey: AOUFPRQIPFCXPL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.24, ALogP 1.64, HBA 6, HBD 1, PSA 71.17, QED 0.89
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(I)cc3)n2)CC1
InChIKey: AIOXPEONIJLZQJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 396.24, ALogP 1.48, HBA 6, HBD 1, PSA 71.17, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIKey: GPZXFOKGEAQEJE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.37, ALogP 1.18, HBA 6, HBD 1, PSA 71.17, QED 0.89
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIKey: GVNBKNZVBXZOJV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 4239 nM (pChEMBL 5.369999885559082)
Descriptors: MW 338.34, ALogP 1.89, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(C#N)cc3)n2)CC1
InChIKey: IOEUIOWJPMGKDR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2358 nM (pChEMBL 5.630000114440918)
Descriptors: MW 295.35, ALogP 0.74, HBA 7, HBD 1, PSA 94.96, QED 0.87
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(N(C)C)cc3)n2)CC1
InChIKey: DCQRUGBVMMTFOE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 64490 nM (pChEMBL 4.190000057220459)
Descriptors: MW 313.41, ALogP 0.94, HBA 7, HBD 1, PSA 74.41, QED 0.9
Compound (SMILES): COc1ccc(-c2nc(N)nc(N3CCN(C)CC3)n2)cc1Cl
InChIKey: VJKFHPVXEQXZBM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 334.81, ALogP 1.53, HBA 7, HBD 1, PSA 80.4, QED 0.91
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CLLDPKOCRQKNSX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6007 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.81, ALogP 1.53, HBA 7, HBD 1, PSA 80.4, QED 0.91
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: UCYFDXZLORDFPQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.23, ALogP 2.18, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3c(F)cccc3F)n2)CC1
InChIKey: SZHYFFNKNVXBGX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5077 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.32, ALogP 1.15, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3cc(F)cc(F)c3)n2)CC1
InChIKey: JLPUHTOOYSWPFA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.32, ALogP 1.15, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3cc(F)c(F)c(F)c3)n2)CC1
InChIKey: ZVTDXJRLYVHFLH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1787 nM (pChEMBL 5.75)
Descriptors: MW 324.31, ALogP 1.29, HBA 6, HBD 1, PSA 71.17, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: LLVQQRBCDJDPAC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 10567 nM (pChEMBL 4.980000019073486)
Descriptors: MW 298.39, ALogP 1.49, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): Cc1ccc(-c2nc(N)nc(N3CCN(C)CC3)n2)cc1C
InChIKey: CNTXJPIYOXOVSP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.39, ALogP 1.49, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccs4)c23)C1=O
InChIKey: VHFRQHKFRYOSFN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.53, ALogP 4.79, HBA 8, HBD 1, PSA 75.19, QED 0.48
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccccc3)nc3scc(-c4cccs4)c23)C1=O
InChIKey: GLENANKZDOSDBT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 418.5, ALogP 4.73, HBA 7, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sccc23)C1=O
InChIKey: VBQRCOMMHNASLG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 342.41, ALogP 3.06, HBA 7, HBD 1, PSA 75.19, QED 0.74
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C)c23)C1=O
InChIKey: OCWUTKMYDDZSPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.43, ALogP 3.37, HBA 7, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): CCOC(=O)Cc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: VWZSYXDONRXWOK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.5, ALogP 3.17, HBA 9, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1=O
InChIKey: TUZLYZPPKHVOHU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.5, ALogP 4.73, HBA 7, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(O)c4)c23)C1=O
InChIKey: NCHZECGQNUJEFD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 434.5, ALogP 4.43, HBA 8, HBD 2, PSA 95.42, QED 0.46
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccc(O)cc4)c23)C1=O
InChIKey: ISKHYFMZHMQWBB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.5, ALogP 4.43, HBA 8, HBD 2, PSA 95.42, QED 0.46
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(OCCN5CCCCC5)c4)c23)C1=O.Cl
InChIKey: SBXOZKDGWVQQCI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 545.69, ALogP 5.59, HBA 9, HBD 1, PSA 87.66, QED 0.29
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(OCCN5CCOCC5)c4)c23)C1=O.Cl
InChIKey: PIPPCBVFUODWJE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 547.66, ALogP 4.44, HBA 10, HBD 1, PSA 96.89, QED 0.32
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(OCCN(C)C)c4)c23)C1=O.Cl
InChIKey: SWGPEOXCVDTUAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.63, ALogP 4.67, HBA 9, HBD 1, PSA 87.66, QED 0.35
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccc(OCCN5CCCCC5)cc4)c23)C1=O.Cl
InChIKey: CBFPUILCIXXHJL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 545.69, ALogP 5.59, HBA 9, HBD 1, PSA 87.66, QED 0.29
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: BZIYQWYVIMTZMI-FNIZFGCXSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.25, ALogP -0.82, HBA 7, HBD 4, PSA 117.42, QED 0.54
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@@H](O)[C@H]3O)cnc12
InChIKey: BDFNQTDHTKBKRY-ZQARSLAVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 234.26, ALogP -0.09, HBA 6, HBD 3, PSA 96.67, QED 0.64
Compound (SMILES): Nc1ncnc2c1nc(F)n2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: QLKPIIHYQIKGQM-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.24, ALogP -0.4, HBA 7, HBD 3, PSA 110.08, QED 0.6
Compound (SMILES): Nc1ncnc2c1nc(Cl)n2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: BWRQHYLHMQBNCV-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.69, ALogP 0.12, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: MGOVQXRLKVDSIY-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.14, ALogP 0.23, HBA 7, HBD 3, PSA 110.08, QED 0.65
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: QDPMZSDKPBCVSY-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 253.24, ALogP -0.4, HBA 7, HBD 3, PSA 110.08, QED 0.6
Compound (SMILES): Nc1nc(F)cc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: KNQJREJPOCVQIL-LIGPWKHUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 4827 nM (pChEMBL 5.320000171661377)
Descriptors: MW 252.25, ALogP 0.21, HBA 6, HBD 3, PSA 97.19, QED 0.63
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: RMSDZLLFAYEYCD-XSSZXYGBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 252.25, ALogP 0.21, HBA 6, HBD 3, PSA 97.19, QED 0.67
Compound (SMILES): Nc1ncc(Cl)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: GEHUFAQVCZCTPT-XSSZXYGBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 268.7, ALogP 0.72, HBA 6, HBD 3, PSA 97.19, QED 0.71
Compound (SMILES): Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIKey: ZQBPJFFFPKDRPP-XLDPMVHQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 248.29, ALogP 0.38, HBA 6, HBD 3, PSA 97.19, QED 0.68
Compound (SMILES): Nc1nc(F)c(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: GYVPBNZLZTYYQP-OJFKHTATSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 3644 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.24, ALogP 0.35, HBA 6, HBD 3, PSA 97.19, QED 0.65
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@@H](F)[C@@H](O)[C@H]1O
InChIKey: LCLSBQXXBKEFFS-KXGJBYOTSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 0.16, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](F)[C@@H](O)[C@H]1O
InChIKey: LCLSBQXXBKEFFS-ZUUNNNKKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 270.24, ALogP 0.16, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: BZIYQWYVIMTZMI-OFLNYADTSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 268.25, ALogP -0.82, HBA 7, HBD 4, PSA 117.42, QED 0.54
Compound (SMILES): C[C@H]1C[C@@H](n2cnc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O
InChIKey: SSZMRTAPOVWYHW-LKYMCVAFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 266.28, ALogP 0.46, HBA 6, HBD 3, PSA 97.19, QED 0.7
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: HISURDVKPGAXJK-XSSZXYGBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 250.23, ALogP -0.01, HBA 6, HBD 3, PSA 97.19, QED 0.62
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: SACHSJWXUYGSSO-PPQGWMBDSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.26, ALogP 0.07, HBA 6, HBD 3, PSA 97.19, QED 0.68
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O
InChIKey: LPIFMNVMBKBCBW-BDODKLCJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 268.22, ALogP 0.28, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C(F)C[C@@H](O)[C@H]1O
InChIKey: OSSJTLZIFDTAEP-HGWJZMCSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 270.24, ALogP 0.16, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2OC(C)C)C1=O
InChIKey: MDMFKEZQHNYPHC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 616.47, ALogP 7.9, HBA 4, HBD 0, PSA 55.84, QED 0.23
Compound (SMILES): CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2OC(C)(C)C)C1=O
InChIKey: DDGLEKLITDIHCD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 630.5, ALogP 8.29, HBA 4, HBD 0, PSA 55.84, QED 0.24
Compound (SMILES): CCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIKey: YTQCEGJVVHJZMR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 602.45, ALogP 7.51, HBA 4, HBD 0, PSA 55.84, QED 0.24
Compound (SMILES): COc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIKey: LXIKGNVHAYBTIO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 588.42, ALogP 7.12, HBA 4, HBD 0, PSA 55.84, QED 0.26
Compound (SMILES): CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O
InChIKey: LEKHCXIJMKPRPS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 576.38, ALogP 7.25, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIKey: PJAPWIDTOIAQFH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 558.39, ALogP 7.11, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2cccnc2)C1=O
InChIKey: SSZOKBDMSNYVDF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 491.39, ALogP 5.49, HBA 4, HBD 0, PSA 59.5, QED 0.41
Compound (SMILES): C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2OC(C)(C)C)C1=O)c1ccccc1
InChIKey: PPGGNZSFJSHNAB-PXWGLLCJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 691.59, ALogP 9.22, HBA 4, HBD 1, PSA 58.64, QED 0.18
Compound (SMILES): CC(C)Oc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIKey: ZZVXQCTUOUEHOG-PXWGLLCJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 677.56, ALogP 8.83, HBA 4, HBD 1, PSA 58.64, QED 0.17
Compound (SMILES): CCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIKey: LMPJGYWUFPAMMB-GFTAOQHMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 663.53, ALogP 8.44, HBA 4, HBD 1, PSA 58.64, QED 0.17
Compound (SMILES): COc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIKey: GFVBMLCFPUXLPM-UBIBJYAGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 649.51, ALogP 8.05, HBA 4, HBD 1, PSA 58.64, QED 0.19