lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: ZESLIMQZPCLMJQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3cccnc3)ncc2[nH]1)C(F)(F)F
InChIKey: OKFDQVOVQDXKRE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.49, ALogP 5.67, HBA 4, HBD 2, PSA 74.69, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCCC3)ncc2[nH]1)C(F)(F)F
InChIKey: JJGDCOFMYMNIND-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 464.51, ALogP 5.21, HBA 4, HBD 2, PSA 65.04, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: LBBVZEVHJCWQLW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.51, ALogP 4.45, HBA 5, HBD 2, PSA 74.27, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCS(=O)(=O)CC3)ncc2[nH]1)C(F)(F)F
InChIKey: VIQIHMYRFPSQJM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 528.57, ALogP 3.84, HBA 6, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: RIPQLOCNIOPCFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: RCQVRWJFEKOHOS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccc(F)cc1O
InChIKey: YUENOOALVDTBKW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): Cc1ccccc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: YODZJEXOVOLTHE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 377.41, ALogP 4.47, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: GOOXKCJWRRSCPC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.41, ALogP 4.24, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: AZYGKDQZZHOKOM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.87, ALogP 4.75, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VORSJOLOEGVROH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 441.48, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1
InChIKey: BKTGHYFKGYEFMO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 441.48, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnncc2[nH]1)C(F)(F)F
InChIKey: YGMWYZPIFDQGCI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)nnc2[nH]1)C(F)(F)F
InChIKey: NLCVZOCZDYTQEL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
InChIKey: RSMAEJMIEPTWJC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nccnc2[nH]1)C(F)(F)F
InChIKey: JXOGFYZFEZZKKQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: UOQLTFOUMSADAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 489.57, ALogP 5.56, HBA 7, HBD 2, PSA 92.37, QED 0.27
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: GKGSKVGZCUKOSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 648.84, ALogP 8.53, HBA 7, HBD 1, PSA 75.38, QED 0.09
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: FFTKMAHTNAEBCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 708.9, ALogP 8.55, HBA 9, HBD 1, PSA 93.84, QED 0.08
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: ZIZAOGVFUXZHDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 487.6, ALogP 6.33, HBA 6, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12
InChIKey: DSYAVZFNUYSNIS-FNXXIHLHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.42, ALogP 2.08, HBA 5, HBD 1, PSA 80.81, QED 0.77
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2
InChIKey: FZVRFUGGFKLGMD-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 403.84, ALogP 3.27, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)c(F)cc1O2
InChIKey: ZXDMKDVEFBRFIO-VDGAXYAQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 387.39, ALogP 2.75, HBA 6, HBD 1, PSA 78.96, QED 0.76
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: ZRALUYSQRKNIJM-VDGAXYAQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.4, ALogP 2.62, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@H]12
InChIKey: MQRUEXQPTDUCPL-RSAPIUNTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.42, ALogP 2.06, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12
InChIKey: ZYBCWTRDTPBTDB-ZMTUXBBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.4, ALogP 2.61, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@H]12
InChIKey: XSHDYYXRYMABRT-ZMTUXBBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.46, ALogP 3.33, HBA 6, HBD 1, PSA 69.73, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: CUTSLGOTJVDALL-AJSBUHFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.45, ALogP 2.39, HBA 6, HBD 1, PSA 100.94, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: IEKFRFUMPZXQKY-ORYQWCPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.42, ALogP 2.06, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: VQZBVSQNSWOOKM-FFZOFVMBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.42, ALogP 1.31, HBA 7, HBD 1, PSA 102.93, QED 0.8
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIKey: AGVFDFBUWYREPQ-YHEJKZAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.41, ALogP 2.87, HBA 6, HBD 1, PSA 86.38, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIKey: YSYRIKYHCXFDGV-KPHUOKFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.38, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.74
Compound (SMILES): CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: DWEUDIDNAOSEBW-AKCHCHLHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 382.4, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: GDYMBWRCYRORAA-KNBMTAEXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: VCJJWRHVWDIJCQ-KNBMTAEXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.85, ALogP 2.18, HBA 6, HBD 1, PSA 90.04, QED 0.79
Compound (SMILES): COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIKey: OSLZQIQVWIVBTD-MDKPJZGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.43, ALogP 1.54, HBA 7, HBD 1, PSA 99.27, QED 0.83
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: VYSWEVZQGBJWAK-MDKPJZGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.42, ALogP 1.4, HBA 7, HBD 1, PSA 113.83, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: RJSNCSMBORZTJH-QOKNQOGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.39, ALogP 0.92, HBA 7, HBD 1, PSA 102.93, QED 0.81
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: XHIKAANVFPHWTD-IEZWGBDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: FECKRAVCIHUDOA-QOKNQOGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: ILEVRVSXJKOWJQ-ZVZYQTTQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.37, ALogP 1.48, HBA 7, HBD 1, PSA 91.85, QED 0.85
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: SPXWEKUGALJTSG-SUMDDJOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.89, ALogP 3.46, HBA 6, HBD 1, PSA 69.73, QED 0.81
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: MSQPQQDUMJTMKR-OGWOLHLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.44, ALogP 2.94, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: LMHJOWPCTJQWER-BVSLBCMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.43, ALogP 2.95, HBA 6, HBD 1, PSA 89.86, QED 0.83
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: KANXYSRWEZDICF-JBACZVJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.85, ALogP 3.87, HBA 5, HBD 1, PSA 66.07, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: OZENSZJUVFBIIA-WBIUFABUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.21, ALogP 1.23, HBA 5, HBD 1, PSA 77.15, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIKey: BWRXNKMJTLMWHA-JLMWRMLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.44, ALogP 2.14, HBA 6, HBD 1, PSA 86.38, QED 0.84
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: QERRFQSEWKUWKZ-ZJBJCVSYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.42, ALogP 2.73, HBA 6, HBD 1, PSA 86.38, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: LBTOPZNPHLIWMH-JLMWRMLUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.43, ALogP 2, HBA 6, HBD 1, PSA 100.94, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: PXWMFIUSWQAUPD-MDKPJZGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 415.85, ALogP 2.93, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: DWEUDIDNAOSEBW-UVFQYZLESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)N(Cc1cc(Br)ccc1O)C(c1cc(Br)ccc1O)N2Cc1cc(Br)ccc1O
InChIKey: DRJFKAQEUALKDH-UHFFFAOYSA-N
Target: Presequence protease, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JRX3
Assay: Agonist activity at human PreP assessed as degradation of biotin-labeled amyloid beta (1 to 42) after 2.5 hrs by Immunoblotting assay
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 706.19, ALogP 7.72, HBA 7, HBD 3, PSA 110.31, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cc(Br)ccc3O)n(Cc3cc(Br)ccc3O)c2c1
InChIKey: FAYVDJDMYLGDEB-UHFFFAOYSA-N
Target: Presequence protease, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JRX3
Assay: Agonist activity at human PreP assessed as degradation of biotin-labeled amyloid beta (1 to 42) after 2.5 hrs by Immunoblotting assay
Measurement: EC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 519.15, ALogP 5.6, HBA 6, HBD 2, PSA 101.42, QED 0.27
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.186 nM (pChEMBL 9.729999542236328)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-UEECLIOXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): CC1(c2ccccc2)CC(c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2[C@@H]2C[C@H](c3ccccc3)c3cc(C(=N)N)ccc3N2)c(C(=O)O)c1
InChIKey: VLLIPYLLTCVTAW-JOMNFKBKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.67, ALogP 6.41, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1-c1ccccc1C(=O)O)N2
InChIKey: APICUSVEFPZFHO-SQHAQQRYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.54, ALogP 6.02, HBA 3, HBD 4, PSA 99.2, QED 0.22
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1-c1ccc(C(=O)O)cc1C(=O)O)N2
InChIKey: WUANZGDSZKKACG-KCWPFWIISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 491.55, ALogP 5.72, HBA 4, HBD 5, PSA 136.5, QED 0.17
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2cccc([C@@H]3C[C@H](c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: FVIKWIZJEHFVFM-JOMNFKBKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.67, ALogP 6.41, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cccc(-c3ccc(C(=O)O)cc3C(=O)O)c1)N2
InChIKey: PMWRXNVWMBGPGS-KCWPFWIISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 491.55, ALogP 5.72, HBA 4, HBD 5, PSA 136.5, QED 0.17
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(=O)O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: CDBBJSUEGGAIBC-JTSJOTPCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 505.57, ALogP 5.9, HBA 4, HBD 5, PSA 136.5, QED 0.16
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-JTSJOTPCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CNC(=O)Nc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: RCSYSMLCXOPQPN-GMCHKSTQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.63, ALogP 5.95, HBA 4, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(NS(C)(=O)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: XWBQFMMPWUSKOQ-QCENPCRXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 554.67, ALogP 5.57, HBA 5, HBD 5, PSA 145.37, QED 0.15
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C#N)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: NCCXQVPHZNQSTL-QCENPCRXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 486.58, ALogP 6.07, HBA 4, HBD 4, PSA 122.99, QED 0.2
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(N)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: YLLZZNUFLBTSLI-BHBYDHKZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.58, ALogP 5.78, HBA 4, HBD 5, PSA 125.22, QED 0.14
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: XYDDZKJDKLNMIW-GMCHKSTQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.6, ALogP 5.99, HBA 5, HBD 4, PSA 125.5, QED 0.14
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccccc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: AYIJJQHMZAEQKE-BHBYDHKZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.57, ALogP 6.2, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: SVILEEMGSURAHJ-BHDXBOSCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.62, ALogP 6.16, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): CNC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: CFKKGUPQYOIHDW-GMCHKSTQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 518.62, ALogP 5.56, HBA 4, HBD 5, PSA 128.3, QED 0.17
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: QIUQNADCFNLUMP-BFGHFXMOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 546.67, ALogP 6.34, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): CN(C)Cc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: OEWWUNXHZFVOFC-BZKUTMRRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.66, ALogP 6.26, HBA 4, HBD 4, PSA 102.44, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1
InChIKey: WRNGAOHSTXIBEP-LWQYYNMXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 560.7, ALogP 6.73, HBA 4, HBD 5, PSA 128.3, QED 0.13
Compound (SMILES): C[C@]1(c2ccccc2)C[C@H](c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-DLFZDVPBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)O)c1)N2
InChIKey: XUJJWQQLMFLJKO-SQHAQQRYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 462.55, ALogP 5.61, HBA 4, HBD 5, PSA 125.22, QED 0.15
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cc(N)cc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: JSAVQZKLVBVNMF-JTSJOTPCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 519.61, ALogP 4.88, HBA 5, HBD 6, PSA 168.31, QED 0.12
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: XWNRUKYKXZBAON-RYCFQHDISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 561.64, ALogP 5.26, HBA 5, HBD 6, PSA 171.39, QED 0.13
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: SEMWZCPBRLBVAX-ZBWWXOROSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 575.67, ALogP 5.65, HBA 5, HBD 6, PSA 171.39, QED 0.12
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: XULJUQRQXLWPOJ-LWQYYNMXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 589.7, ALogP 6.04, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cc(NC(=O)C3CC3)cc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: HZWLXTGQNYLLDT-LWQYYNMXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 587.68, ALogP 5.65, HBA 5, HBD 6, PSA 171.39, QED 0.11
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-SVXHESJVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: JPTLLIYJDQIUGS-FCHUYYIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 3.2, HBA 7, HBD 1, PSA 103.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1
InChIKey: GCNBJSNHYPKHIT-LEWJYISDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 3.06, HBA 6, HBD 1, PSA 110.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: IFEXCZMSTXWJSK-VQTJNVASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.45, ALogP 4.56, HBA 5, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-VQTJNVASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-UXHICEINSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-VQTJNVASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-UXHICEINSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-VQTJNVASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-UXHICEINSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): Nc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CTZSMGLKBKOIGG-RBUKOAKNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.24, HBA 5, HBD 2, PSA 102.15, QED 0.69