lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCCCC2=O)cc1
InChIKey: MFMDOAGXVGKILM-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.04, ALogP 5.02, HBA 3, HBD 0, PSA 60.93, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2=O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OKIADTSUFMQKIV-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 521.54, ALogP 5.43, HBA 3, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): CCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCOCC2=O)cc1
InChIKey: UMXQZOJBOJAIIE-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.04, ALogP 4.25, HBA 4, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1
InChIKey: ZIKSLKHARJRZCC-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.99, ALogP 3.84, HBA 4, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(Cl)cc1)[C@H](C(=O)N(C)c1ccc(N3CCCCC3=O)cc1)C2
InChIKey: MSUUCRVZNMPTRI-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 576.09, ALogP 5.03, HBA 5, HBD 0, PSA 79.39, QED 0.39
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCCCC2=O)cc1
InChIKey: MPJHTDIJHWMRPY-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 504.03, ALogP 4.79, HBA 3, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): CN(C(=O)[C@H]1CCCCN1C(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIKey: PLCZTSJEABLNFG-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 460, ALogP 4.58, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): CN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)s2)C1)c1ccc(N2CCCCC2=O)cc1
InChIKey: KQAOVMFGRCZCPB-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 460, ALogP 4.43, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1CCCCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: DWSFRWHJBWETCH-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 455.94, ALogP 3.27, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC1(C)C[C@@H](C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)N(S(C)(=O)=O)C1
InChIKey: WYASJWPRGNYFKW-BGERDNNASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.6, ALogP 3.43, HBA 8, HBD 1, PSA 130.52, QED 0.26
Compound (SMILES): CC(=O)c1cccc(Nc2ccc(C(C)=O)cc2C(=O)O)c1
InChIKey: XLDOWLBJUYHPKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.31, ALogP 3.53, HBA 4, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(Cl)c2)c(C(=O)O)c1
InChIKey: FDNHIBIXWYRZJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 289.72, ALogP 3.98, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1cccc(Nc2ccc(C(C)=O)cc2C(=O)O)c1
InChIKey: QKELZVJWVUSZGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 285.3, ALogP 3.34, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C)c2)c(C(=O)O)c1
InChIKey: ROJYJYUSWINRTG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 269.3, ALogP 3.64, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1
InChIKey: MHYCNIXDQRQBPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 300.27, ALogP 3.24, HBA 5, HBD 2, PSA 109.54, QED 0.5
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(C(C)=O)cc2C(=O)O)cc1
InChIKey: LETHEYUGXNLIES-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 297.31, ALogP 3.53, HBA 4, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1
InChIKey: VNHOHKNRJFYIDR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.27, ALogP 4.35, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1
InChIKey: KIQYIGVMDLFHAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 289.72, ALogP 3.98, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(Br)cc2)c(C(=O)O)c1
InChIKey: LLDQSLLXMYITPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.17, ALogP 4.09, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COc1ccc(Nc2ccc(C(C)=O)cc2C(=O)O)cc1
InChIKey: FVTVIWHIHGJQCI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.3, ALogP 3.34, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(C)cc2)c(C(=O)O)c1
InChIKey: LITXZOIHITZLME-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 269.3, ALogP 3.64, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1
InChIKey: KQICQGCWWAJWIT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.38, ALogP 4.63, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(C(=O)O)cc2)c(C(=O)O)c1
InChIKey: YCNOMSDXKNGNEI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 299.28, ALogP 3.03, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): COc1ccc(Nc2ccc(C(C)=O)cc2C(=O)O)c([N+](=O)[O-])c1
InChIKey: APHQCMIUVAMPEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.3, ALogP 3.25, HBA 6, HBD 2, PSA 118.77, QED 0.47
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)O)c1
InChIKey: HRERCAIHZFINDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 391.27, ALogP 5.37, HBA 3, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): COc1cc(Nc2ccc(C(C)=O)cc2C(=O)O)cc(OC)c1
InChIKey: MHTKNZKXGNDLRG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.33, ALogP 3.35, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C)cc(C)c2)c(C(=O)O)c1
InChIKey: HLTJYEZIZZLZRL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 283.33, ALogP 3.95, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)s4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KICDUIMXMCSVGI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccccc2)C1
InChIKey: YMDAPLQRDOZWCT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 28180 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 2.38, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccccc2)C1
InChIKey: IWSPORRMATXZQL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 13250 nM (pChEMBL 4.880000114440918)
Descriptors: MW 328.41, ALogP 2.77, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): COC(=O)C1=C(NCc2ccccc2)C(=O)N(c2ccccc2)C1
InChIKey: BOMXAMIBCNMZPZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 19670 nM (pChEMBL 4.710000038146973)
Descriptors: MW 322.36, ALogP 2.25, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(NCc2ccccc2)C(=O)N(c2ccccc2)C1
InChIKey: GGTUKCVZZCODKA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 19140 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.39, ALogP 2.64, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCCNC1=C(C(=O)OC)CN(c2ccccc2)C1=O
InChIKey: CMRHXFZUSKAGEK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 274.32, ALogP 1.46, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1
InChIKey: OMPMARCYGQIESB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 322.36, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(NCc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIKey: XHBRMONKMYFYON-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.42, ALogP 2.64, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)C(=O)N(c2ccc(C)cc2)C1
InChIKey: QQCLMQWFMLTQLG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)C1
InChIKey: UOLBAUIULVEMBR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 358.34, ALogP 3.24, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1
InChIKey: RZDKWSKABPGJEG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 480.16, ALogP 4.49, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(C2CCCCC2)C1
InChIKey: OVAMMHIHUMTPIJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 334.46, ALogP 2.9, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(C)cc2)C1
InChIKey: IOSVJJBPCZEICF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.44, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(C)c(C)c2)C1
InChIKey: HIYKOCIFSRZZJZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 356.47, ALogP 3.39, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(OC)cc2)C1
InChIKey: WKEWUADLRJKXFO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 23740 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.44, ALogP 2.78, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2cccc3ccccc23)C1
InChIKey: YOFIRKQBIPYQJW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 25230 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.47, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2cccc(Cl)c2)C1
InChIKey: HATLWKOQMXWYIE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 362.86, ALogP 3.43, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(Cl)cc2)C1
InChIKey: SUAOBUCYHGSOBR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 24230 nM (pChEMBL 4.619999885559082)
Descriptors: MW 362.86, ALogP 3.43, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RMCQSLVTINXHKH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.3, ALogP 4.08, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(Br)cc2)C1
InChIKey: FCMKNPBNUXNASB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.31, ALogP 3.54, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1
InChIKey: ABTGFTBYCBMENI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.41, ALogP 2.68, HBA 6, HBD 1, PSA 101.78, QED 0.47
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIKey: ZDMGSPYFINIUIL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 32320 nM (pChEMBL 4.489999771118164)
Descriptors: MW 390.48, ALogP 4.44, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIKey: LGEBWLKMKODIDE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 27660 nM (pChEMBL 4.559999942779541)
Descriptors: MW 404.51, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIKey: NOFNVERWMJMQRL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 483.41, ALogP 5.59, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc3ccccc23)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIKey: HPGVHCXRLIUWEM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.57, ALogP 5.99, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIKey: GHIWYEWQUFHJNZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 40960 nM (pChEMBL 4.389999866485596)
Descriptors: MW 449.51, ALogP 4.74, HBA 6, HBD 1, PSA 101.78, QED 0.37
Compound (SMILES): CCCN1C(=O)C(Nc2ccc(Br)cc2)=C(C(=O)OCC)C1c1ccccc1
InChIKey: DNNPUGDVKUWVJZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 443.34, ALogP 4.67, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)C(=O)N(c2ccc(C)cc2)C1c1ccccc1
InChIKey: PBTMBXIOPFMCBV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured after 3 mins
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 426.52, ALogP 5.32, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1CC=CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: CFGASDXXZMQBMN-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.93, ALogP 3.04, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1[C@@H]2CC[C@H](C2)N1C(=O)Cc1ccc(Cl)cc1
InChIKey: HTBIHYLFGRJWSM-JKHABCDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.95, ALogP 3.26, HBA 4, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: DSYJZEAWLKMMLW-ZBGLXGBJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit skeletal muscle glycogen phosphorylase b using Glc-1-P as substrate
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 298.25, ALogP -3.51, HBA 8, HBD 5, PSA 145.01, QED 0.36
Compound (SMILES): CCCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)nc2o1
InChIKey: XKVQKUGUMPARLW-YGEZULPYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit skeletal muscle glycogen phosphorylase b using Glc-1-P as substrate
Measurement: Ki = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 340.33, ALogP -1.09, HBA 9, HBD 4, PSA 138.18, QED 0.55
Compound (SMILES): CCCCCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)nc2o1
InChIKey: OPBPIQMYHFDOAO-XYFZXANASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit skeletal muscle glycogen phosphorylase b using Glc-1-P as substrate
Measurement: Ki = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.39, ALogP -0.31, HBA 9, HBD 4, PSA 138.18, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl
InChIKey: NONSBAHWXCNSII-XSEHCYKFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit skeletal muscle glycogen phosphorylase b using Glc-1-P as substrate
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 308.67, ALogP -2.84, HBA 8, HBD 5, PSA 145.01, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Br
InChIKey: QNNGZNNVDUDIOK-XSEHCYKFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of glycogen phosphorylase b
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 353.12, ALogP -2.73, HBA 8, HBD 5, PSA 145.01, QED 0.39
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1I
InChIKey: NKQVRMXGIOZKRJ-XSEHCYKFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of glycogen phosphorylase b
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.12, ALogP -2.89, HBA 8, HBD 5, PSA 145.01, QED 0.34
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIKey: YIACJDFVDKYMFS-ZSUFKLGASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 375.51, ALogP 5.66, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIKey: ZGKMHXLKQIRPQA-YLNQTPLRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 363.55, ALogP 5.79, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): O=C1C(O)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIKey: UOTNKYKBDSSECZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.37, ALogP 2.66, HBA 5, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C(=O)O)cc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: DFIMKTGWBMKIRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.29, ALogP 2.73, HBA 5, HBD 4, PSA 141, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: XRCSMXVHOQYGKW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)c1cccc(Nc2ccccc2[N+](=O)[O-])c1
InChIKey: BIDMEUFTHXBTIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1ccccc1Nc1cccc(C(=O)O)c1
InChIKey: JLPSFKSTFXYHJE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2ccccc2C(F)(F)F)c1
InChIKey: WCYIZEAJCICRSQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1ccccc1Nc1cccc(C(=O)O)c1
InChIKey: UVEXVVVQJUSQAM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): O=C(O)c1cccc(Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: QRZZTIQICNDDLA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1cccc(Nc2cccc(C(=O)O)c2)c1
InChIKey: FCLZZEWSDKPVDI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(Cl)c2)c1
InChIKey: YKQHVTGNNSAVNS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1cccc(Nc2cccc(C(=O)O)c2)c1
InChIKey: QPQVMQHDDJUTRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): Cc1cccc(Nc2cccc(C(=O)O)c2)c1
InChIKey: VTTJXTWWEMXBNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(C(=O)O)c2)c1
InChIKey: MPXVCKIZEOJZJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4csc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ZVCMQZNPBWGCEG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FQMDPZWWVSRDFK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 568.59, ALogP 4.15, HBA 9, HBD 1, PSA 142.2, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: CUTBTCSJXYVNJF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.57, ALogP 3.35, HBA 9, HBD 1, PSA 128.54, QED 0.39
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cnc(O)nc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: YIDRPJAESDFDSG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 538.57, ALogP 3.06, HBA 10, HBD 2, PSA 148.77, QED 0.36
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YRZWSLXIHSDILJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 600.68, ALogP 5.25, HBA 8, HBD 1, PSA 120.44, QED 0.25
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: COBUMZLYZWRZDS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 586.66, ALogP 4.95, HBA 8, HBD 2, PSA 131.44, QED 0.27
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: WOFLYJYTODVGLV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 605.7, ALogP 4.4, HBA 9, HBD 1, PSA 115.23, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5cc(=O)[nH][nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YEDDTSUKSZDINS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.68, ALogP 4.55, HBA 8, HBD 2, PSA 140.41, QED 0.25
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5cn[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CHHBYJXILWRZEG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5[nH]ncc5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: HXQJWMVKPWEYDZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5nc[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: OLZGEKRJAPMKEB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc4scnc4c3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: GZOBVYAVRWIDTA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 577.67, ALogP 5.17, HBA 9, HBD 1, PSA 115.65, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CMMVRTXWYOGXHR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.63, ALogP 4.74, HBA 8, HBD 0, PSA 115.55, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DYPIWIAOPDZEOO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 577.65, ALogP 3.96, HBA 8, HBD 1, PSA 134.85, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1
InChIKey: MRIBBXXALNMJDD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 591.67, ALogP 4.22, HBA 8, HBD 1, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: RDZUCMBSXVPKNU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 605.7, ALogP 4.57, HBA 8, HBD 0, PSA 112.07, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: VLBBPWTZWIHQLB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 1, PSA 141.95, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: BQVRVXOKDOEPNL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 593.64, ALogP 4.27, HBA 9, HBD 1, PSA 141.95, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(O)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: ZOSVRRQXIOFCKF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 2, PSA 152.95, QED 0.32
Compound (SMILES): Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: AEFKPNYWNAAZGP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(C(F)(F)F)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: CVJHUBCBROARAB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 630.63, ALogP 5.88, HBA 7, HBD 1, PSA 119.83, QED 0.26
Compound (SMILES): Cc1nccc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIKey: AJOUEHBWWNCZHX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): COc1nccnc1N1C(=O)N(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)C(=O)C12CCN(Cc1ncccc1C)CC2
InChIKey: KXZUNTUEDNVFLH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: NYAAHHZTIZKYSF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ncccn1
InChIKey: CHORIEKBRNXNSE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35