lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cccnc3c2)c1
InChIKey: NXEJUZMQMJIULC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): COc1cc(C#N)cc(-c2cnc3cccnc3c2)c1
InChIKey: KPRNNBVYUUWBLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 261.28, ALogP 3.18, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): Cc1ccc2ccc(-c3cccc(C#N)c3)nc2n1
InChIKey: LAVFGKYBDJIZSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 245.28, ALogP 3.48, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): Cc1cccc(-c2ccc3ccc(C)nc3n2)c1
InChIKey: RJHUNTTZZMJQOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1ccc2ccc(-c3cc(F)cc(F)c3)nc2n1
InChIKey: ODEYWYKLTXXLRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 256.25, ALogP 3.88, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccc3ccc(C)nc3n2)c1
InChIKey: HLQFGPHGMCUXEM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 280.33, ALogP 3.62, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1ccc2ccc(-c3cccc(Cl)c3)nc2n1
InChIKey: LLSDDUWUZVPZOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Cc1ccc2ccc(-c3cccc(Br)c3)nc2n1
InChIKey: YAOUIVOXDAAEBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 299.17, ALogP 4.37, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): Cc1ccc2cnc(-c3ccccc3)cc2n1
InChIKey: HTGZUSOTMANXQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cccc(-c2cc3nc(C)ccc3cn2)c1
InChIKey: RXRAEDHCPCFPLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): COc1cccc(-c2cc3nc(C)ccc3cn2)c1
InChIKey: FNFGNQRSMXJCIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.3, ALogP 3.61, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)ccc3cn2)c1
InChIKey: AWGMVVADCJSVIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 280.33, ALogP 3.62, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1Br
InChIKey: FCVNTBUKCMGQRL-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 700.76, ALogP 9.05, HBA 4, HBD 3, PSA 91.58, QED 0.14
Compound (SMILES): COc1cc(O)ccc1/C=C/CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: IZYHZKBKUWLBPO-FNORWQNLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 557.78, ALogP 7.21, HBA 4, HBD 3, PSA 91.58, QED 0.23
Compound (SMILES): COc1cc(C#N)cc(-c2cc3nc(C)ccc3cn2)c1
InChIKey: KGYNLMMURLBRSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 275.31, ALogP 3.49, HBA 4, HBD 0, PSA 58.8, QED 0.72
Compound (SMILES): Cc1cc(F)cc(-c2cc3nc(C)ccc3cn2)c1
InChIKey: KPSWRDYSYVPNJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 252.29, ALogP 4.05, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): COc1cc(Br)c(/C=C/CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: MEDOEJBMXFGMBH-SOFGYWHQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 650.7, ALogP 8.28, HBA 4, HBD 2, PSA 80.58, QED 0.21
Compound (SMILES): COc1cc(Br)c(/C=C/CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: GPQMZEWRRBFAKD-VOTSOKGWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 756.83, ALogP 9.58, HBA 5, HBD 3, PSA 100.81, QED 0.12
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccncc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: KDIQFUMLEPFRNV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.7, ALogP 6.38, HBA 3, HBD 2, PSA 75.01, QED 0.37
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3Cl)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: QHKRFPAAIXWIKU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 520.16, ALogP 7.64, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3Cl)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: GLXIDQAFNJQBTM-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 626.29, ALogP 8.94, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): COc1cc(Cl)c(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: CAGGFSBFLDCAIQ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 580.21, ALogP 7.66, HBA 4, HBD 2, PSA 80.58, QED 0.24
Compound (SMILES): COc1cc(Cl)c(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: BIPSMDWSUSSJDS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 686.34, ALogP 8.95, HBA 5, HBD 3, PSA 100.81, QED 0.13
Compound (SMILES): NC1CCC(CC2CCC(N(CCc3c(F)cccc3Cl)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: CUTNJBIQWQWFPF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 552.18, ALogP 7.82, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(F)cccc3Cl)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: ZQPNUHLMKKJBQM-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 644.28, ALogP 9.07, HBA 3, HBD 3, PSA 82.35, QED 0.15
Compound (SMILES): N#Cc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: PMAJNVPVYOIUQZ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 510.73, ALogP 6.86, HBA 3, HBD 2, PSA 85.91, QED 0.33
Compound (SMILES): N#Cc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: ZGUGVYGIVPYDMM-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 616.85, ALogP 8.15, HBA 4, HBD 3, PSA 106.14, QED 0.16
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(Cl)cccc3Cl)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: UOXNPRGCUZZVNH-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.61, ALogP 8.29, HBA 2, HBD 2, PSA 62.12, QED 0.28
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(Cl)cccc3Cl)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: HXMKUPKOACAOKF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 660.73, ALogP 9.59, HBA 3, HBD 3, PSA 82.35, QED 0.15
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(F)cccc3F)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: MDPRWHYKNIZZPB-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 521.7, ALogP 7.26, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(F)cccc3F)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: JUMSMUNNVHJXRS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 627.82, ALogP 8.56, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): C=C(Br)CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: RYCWICTVUONLAS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 514.55, ALogP 6.69, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NC(N)=NC(=O)Cc1c(-c2ccccc2)csc1-c1ccccc1
InChIKey: PPKBHBJOIMCNRC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 335.43, ALogP 3.42, HBA 2, HBD 2, PSA 81.47, QED 0.57
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3scc(-c4ccccc4Cl)c3CC(=O)N=C(N)N)cc2)cc1
InChIKey: MOWOCBABTRBSFW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 504.01, ALogP 6.07, HBA 4, HBD 2, PSA 107.77, QED 0.18
Compound (SMILES): NC(N)=NC(=O)Cc1c(-c2ccccc2Cl)csc1-c1ccc(OCCc2cn[nH]c2)cc1
InChIKey: SOIUCDXCUVCLGQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.99, ALogP 4.42, HBA 4, HBD 3, PSA 119.38, QED 0.26
Compound (SMILES): CCCOc1ccc(-c2scc(-c3ccccc3)c2CC(=O)N=C(N)N)cc1
InChIKey: RGQVUAAPNNDCJY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.51, ALogP 4.21, HBA 3, HBD 2, PSA 90.7, QED 0.46
Compound (SMILES): CCCOc1ccc(-c2csc(-c3ccccc3)c2CC(=O)N=C(N)N)cc1
InChIKey: VEPRQHCGLVQXNQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.51, ALogP 4.21, HBA 3, HBD 2, PSA 90.7, QED 0.46
Compound (SMILES): CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)N=C(N)N)cc1
InChIKey: QXEMILKTZMOLHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.96, ALogP 4.87, HBA 3, HBD 2, PSA 90.7, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(=N)N)cc1
InChIKey: VZSMTBLDWPKVRW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.96, ALogP 5.08, HBA 4, HBD 3, PSA 88.2, QED 0.36
Compound (SMILES): CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: KXZRBJMRWLYCAW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.04, ALogP 4.88, HBA 4, HBD 3, PSA 96.94, QED 0.22
Compound (SMILES): CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)/N=C(/N)NCCCO)cc1C
InChIKey: YECNYEDWHUCAOP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 500.06, ALogP 5.19, HBA 4, HBD 3, PSA 96.94, QED 0.2
Compound (SMILES): CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)/N=C(/N)NCCCO)c(C)c1
InChIKey: WILLYSZDHYQIAN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 500.06, ALogP 5.19, HBA 4, HBD 3, PSA 96.94, QED 0.2
Compound (SMILES): N/C(=N/C(=O)Cc1c(-c2ccccc2Cl)csc1-c1ccc(C(=O)NCC(F)(F)F)cc1)NCCCO
InChIKey: LECONICYHSMOHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.01, ALogP 4.38, HBA 4, HBD 4, PSA 116.81, QED 0.18
Compound (SMILES): CCCNC(=O)c1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: CTBLVOKHJDAVPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 513.06, ALogP 4.23, HBA 4, HBD 4, PSA 116.81, QED 0.18
Compound (SMILES): N/C(=N/C(=O)Cc1c(-c2ccccc2Cl)csc1-c1ccc(C(=O)NCC2CC2)cc1)NCCCO
InChIKey: SHFCEQRTSOSHGI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.07, ALogP 4.23, HBA 4, HBD 4, PSA 116.81, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: ZSTMDQGFQQOQDH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 527.09, ALogP 4.62, HBA 4, HBD 4, PSA 116.81, QED 0.17
Compound (SMILES): CCC(CC)NC(=O)c1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: DORPJRIPXVEUMX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 541.12, ALogP 5.01, HBA 4, HBD 4, PSA 116.81, QED 0.15
Compound (SMILES): CC(C)(C)[Si](Oc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2)(c1ccccc1)c1ccccc1
InChIKey: UKKKBHAEFILWEP-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.74
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)COc3ccc4ccccc4c3)CC2)CC1
InChIKey: IKCCMERSPGFYKB-OFWBYEQRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.17, ALogP 7.79, HBA 3, HBD 1, PSA 55.56, QED 0.3
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(O)cc1NC(=O)N2
InChIKey: SYPTWERBNSJDIK-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 353.34, ALogP 2.42, HBA 7, HBD 3, PSA 129.39, QED 0.62
Compound (SMILES): CN(C)CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2
InChIKey: ZIALIEWJOUMCJI-ARJAWSKDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.46, ALogP 2.65, HBA 8, HBD 2, PSA 121.63, QED 0.72
Compound (SMILES): COc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2
InChIKey: ANABXUFRJYCHOD-IHWYPQMZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.37, ALogP 2.72, HBA 7, HBD 2, PSA 118.39, QED 0.74
Compound (SMILES): NC1CCC(CC2CCC(N(C(=O)CCCc3c[nH]c4ccccc34)C3CCc4ccccc4C3)CC2)CC1
InChIKey: FKFNETKTGLNWAG-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 525.78, ALogP 7.34, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: JNXWMNOPMMPNFU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.72, ALogP 6.99, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): N[C@H]1CC[C@H](C[C@H]2CC[C@H](N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: CRXBLMIVMQUQBT-SXQHKHJISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 546.2, ALogP 8.07, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2
InChIKey: LVVJTXOBRLBWIB-ARJAWSKDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.39, ALogP 3.11, HBA 7, HBD 2, PSA 118.39, QED 0.77
Compound (SMILES): NC1CCC(CC2CCC(N(C/C=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: LARYQDQZTRPLKM-JXMROGBWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 511.75, ALogP 7.5, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: HQNMDQYPAFRLHZ-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.53, ALogP 2.81, HBA 9, HBD 2, PSA 130.86, QED 0.49
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: JJLKNXAGGRUTCQ-IWQZZHSRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.55, ALogP 3.2, HBA 9, HBD 2, PSA 130.86, QED 0.46
Compound (SMILES): COc1cc(Br)c(CN(C(=O)CCCc2c[nH]c3ccccc23)[C@H]2CC[C@@H](C[C@H]3CC[C@@H](N)CC3)CC2)cc1OC
InChIKey: BAXFRVBZDPKKBM-UJWFOCJPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 624.66, ALogP 7.77, HBA 4, HBD 2, PSA 80.58, QED 0.23
Compound (SMILES): CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
InChIKey: IDSZXCFCCNVXER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 336.44, ALogP 3.53, HBA 4, HBD 2, PSA 72.42, QED 0.75
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: ALYHLAXKNSBSMS-DJWKRKHSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.58, ALogP 3.59, HBA 9, HBD 2, PSA 130.86, QED 0.43
Compound (SMILES): COc1cc(Br)c(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)[C@H]2CC[C@@H](C[C@H]3CC[C@H](N)CC3)CC2)cc1OC
InChIKey: YMTLLYLNFVKNJU-POBRJONFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 730.79, ALogP 9.06, HBA 5, HBD 3, PSA 100.81, QED 0.13
Compound (SMILES): N=C(N)NCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: VGVXZBCMHPSFNK-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 399.5, ALogP 3.38, HBA 2, HBD 4, PSA 98, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2
InChIKey: PMZDKAIYJGHCEK-IHWYPQMZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.39, ALogP 2.67, HBA 7, HBD 3, PSA 138.26, QED 0.63
Compound (SMILES): N=C(N)NCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: WGLLJSNACVSQBP-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.53, ALogP 3.77, HBA 2, HBD 4, PSA 98, QED 0.26
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(Br)cc1NC(=O)N2
InChIKey: GKUFJMRMIFKPRO-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 416.24, ALogP 3.47, HBA 6, HBD 2, PSA 109.16, QED 0.64
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: YSPWEELHUIIWRT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 514.54, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.46
Compound (SMILES): N=C(N)NCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: XKYCITGFLGXXMT-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.55, ALogP 4.16, HBA 2, HBD 4, PSA 98, QED 0.24
Compound (SMILES): CC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21
InChIKey: BGJFZAXJWZHLTP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.46, ALogP 4.98, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccccc1NC(=O)N2
InChIKey: MCEFSFFHCZKLQX-RJRFIUFISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.34, ALogP 2.71, HBA 6, HBD 2, PSA 109.16, QED 0.72
Compound (SMILES): N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: VMMCWSWGEOMEAN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 413.53, ALogP 3.77, HBA 2, HBD 4, PSA 98, QED 0.2
Compound (SMILES): CCC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21
InChIKey: PUKRFHNVKSXPBK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.48, ALogP 5.37, HBA 3, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: AESDVUXZXPNTFN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.55, ALogP 4.16, HBA 2, HBD 4, PSA 98, QED 0.18
Compound (SMILES): CC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: VXDYCDVGFJGRIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.45, ALogP 5.69, HBA 1, HBD 2, PSA 36.02, QED 0.59
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(Cl)cc1NC(=O)N2
InChIKey: RSLOGFWUCIDPEG-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.78, ALogP 3.36, HBA 6, HBD 2, PSA 109.16, QED 0.69
Compound (SMILES): CCC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: YTXMUOSDKIUWKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.47, ALogP 6.08, HBA 1, HBD 2, PSA 36.02, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2
InChIKey: JWEGQSFNTUHRNR-IHWYPQMZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.37, ALogP 3.02, HBA 6, HBD 2, PSA 109.16, QED 0.71
Compound (SMILES): CCC1(CC(O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: REOSGJSLYJEKCA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 440.51, ALogP 6.26, HBA 2, HBD 2, PSA 59.81, QED 0.49
Compound (SMILES): CCC1(CC(O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21
InChIKey: CUMVJZLXAHCFDC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 426.48, ALogP 5.95, HBA 2, HBD 2, PSA 59.81, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(CCOC3CCCCO3)cc1NC(=O)N2
InChIKey: UPNMACCGCJQCFT-IWQZZHSRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.51, ALogP 3.8, HBA 8, HBD 2, PSA 127.62, QED 0.65
Compound (SMILES): CCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: LKWHUBUSWATGLU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.46, ALogP 5.47, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): CCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: AKRFUARLUXZAGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.48, ALogP 6.15, HBA 2, HBD 1, PSA 33.12, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: ODGFDBIJIWGKES-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 474.95, ALogP 4.05, HBA 4, HBD 3, PSA 95.99, QED 0.41
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: RUMPPJZJXYFOPS-IAPPQJPRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 522.99, ALogP 4.8, HBA 4, HBD 3, PSA 95.99, QED 0.31
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: OGJPWEIXFUNYHQ-YKSBVNFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 489.98, ALogP 4.38, HBA 5, HBD 2, PSA 80.2, QED 0.44
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: RUMPPJZJXYFOPS-XTEPFMGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 522.99, ALogP 4.8, HBA 4, HBD 3, PSA 95.99, QED 0.31
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: OGJPWEIXFUNYHQ-GBXCKJPGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.98, ALogP 4.38, HBA 5, HBD 2, PSA 80.2, QED 0.44
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(CCO)cc1NC(=O)N2
InChIKey: MKXGPXQGVLODEW-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.39, ALogP 2.24, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIKey: ADBZQJUYCOQPFF-XTEPFMGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.99, ALogP 4.8, HBA 4, HBD 3, PSA 95.99, QED 0.31
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: BIRZVWSGQWZUDD-GBXCKJPGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.98, ALogP 4.38, HBA 5, HBD 2, PSA 80.2, QED 0.44
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIKey: ADBZQJUYCOQPFF-IAPPQJPRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 522.99, ALogP 4.8, HBA 4, HBD 3, PSA 95.99, QED 0.31
Compound (SMILES): CCC1(CC(O)(Cc2cc(Cl)nc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: HCXOEHYNUWUKAG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.93, ALogP 6.8, HBA 2, HBD 1, PSA 33.12, QED 0.44
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(CCCOC3CCCCO3)cc1NC(=O)N2
InChIKey: USWZBRIDHWDDCN-IWQZZHSRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 479.54, ALogP 4.19, HBA 8, HBD 2, PSA 127.62, QED 0.48
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: BIRZVWSGQWZUDD-YKSBVNFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 489.98, ALogP 4.38, HBA 5, HBD 2, PSA 80.2, QED 0.44
Compound (SMILES): OC(Cc1ccnc2ccccc12)(CC1(C2CCCC2)CCCc2ccccc21)C(F)(F)F
InChIKey: QBWZUFGGKZCAOK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 453.55, ALogP 6.93, HBA 2, HBD 1, PSA 33.12, QED 0.45
Compound (SMILES): COC(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: MCBROZCJNODHBG-RYQLBKOJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 499.98, ALogP 3.03, HBA 7, HBD 2, PSA 106.5, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: LWARIAPUYJUPKK-JCGIZDLHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 471.97, ALogP 2.85, HBA 6, HBD 3, PSA 100.43, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: YCMDRFHFKJJFQF-BHYGNILZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.95, ALogP 2.94, HBA 6, HBD 3, PSA 117.5, QED 0.5
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(CCCO)cc1NC(=O)N2
InChIKey: VVKWTUVNGXSWJZ-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.42, ALogP 2.63, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: CXSZYFUKGRZKGC-YTQUADARSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 513.02, ALogP 2.95, HBA 6, HBD 2, PSA 100.51, QED 0.53
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)NC2CC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: DBBUIBYPRPEIJE-FFZOFVMBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.03, ALogP 3.14, HBA 6, HBD 3, PSA 109.3, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)N2CCOCC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: KIRAXNSWURSOKF-SESVDKBCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 555.06, ALogP 2.72, HBA 7, HBD 2, PSA 109.74, QED 0.49
Compound (SMILES): CC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: XULBSIKQABBRCP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.46, ALogP 5.76, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): COCCNC(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: FOTAAGYZMUUXRR-YSIASYRMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 543.05, ALogP 2.62, HBA 7, HBD 3, PSA 118.53, QED 0.36
Compound (SMILES): COC(=O)C1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: MCBROZCJNODHBG-XSRYCBBQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 499.98, ALogP 3.03, HBA 7, HBD 2, PSA 106.5, QED 0.51
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCOC3CCCCO3)cc1NC(=O)N2
InChIKey: VBXIRAFMVUTETG-IWQZZHSRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.51, ALogP 3.63, HBA 9, HBD 2, PSA 136.85, QED 0.48
Compound (SMILES): COC(=O)C1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1
InChIKey: FDFBUYVNQGVOKO-GRAGEBPMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.98, ALogP 3.45, HBA 6, HBD 3, PSA 122.29, QED 0.33
Compound (SMILES): O=C(N[C@H]1COC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: YGGDWBZARHRUFI-JKSUJKDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 443.91, ALogP 2.48, HBA 6, HBD 2, PSA 89.43, QED 0.63
Compound (SMILES): N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCO)cc1NC(=O)N2
InChIKey: CWCPRZLOIGUGMU-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.39, ALogP 2.08, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): O=C(N[C@H]1COC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: XUJALVHGIKTNHC-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 476.92, ALogP 2.9, HBA 5, HBD 3, PSA 105.22, QED 0.41
Compound (SMILES): CCC1(CC(O)(CNc2cccc3ncccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: HOGKUWCBDMVMEX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.5, ALogP 6.01, HBA 3, HBD 2, PSA 45.15, QED 0.51
Compound (SMILES): O=C(N[C@H]1CNC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: GSYSXJHCFFFCQE-JKSUJKDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 442.93, ALogP 2.05, HBA 6, HBD 3, PSA 92.23, QED 0.56
Compound (SMILES): O=C(N[C@H]1CNC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: ISXGDBLGANEXFJ-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.94, ALogP 2.47, HBA 5, HBD 4, PSA 108.02, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: AMFXTZGKJYXSPI-XZWHSSHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 665.17, ALogP 5.71, HBA 7, HBD 2, PSA 109.74, QED 0.23
Compound (SMILES): O=C(N[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: ZRTHJIZWSMOBGG-MPQUPPDSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 698.18, ALogP 6.13, HBA 6, HBD 3, PSA 125.53, QED 0.19
Compound (SMILES): CC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: UBBAAVPYXDEHOX-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 484.97, ALogP 2.31, HBA 6, HBD 2, PSA 100.51, QED 0.58
Compound (SMILES): CC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1
InChIKey: ATIZSXLXYFWESC-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 517.97, ALogP 2.73, HBA 5, HBD 3, PSA 116.3, QED 0.38
Compound (SMILES): CCC1(CC(O)(CNc2cccc3nc(C)ccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: XJFFZMILSHZEQK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 442.53, ALogP 6.32, HBA 3, HBD 2, PSA 45.15, QED 0.47
Compound (SMILES): CCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: VCOPBIUVMSEQNG-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.99, ALogP 2.92, HBA 7, HBD 2, PSA 109.74, QED 0.53
Compound (SMILES): CCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1
InChIKey: TYMLQLUKAZIRAK-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 548, ALogP 3.34, HBA 6, HBD 3, PSA 125.53, QED 0.34
Compound (SMILES): N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: PVTQDPKZDIWQRL-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.58, ALogP 4.55, HBA 2, HBD 4, PSA 98, QED 0.17
Compound (SMILES): CCC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: BDSPVLCTRRCHKG-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.99, ALogP 2.7, HBA 6, HBD 2, PSA 100.51, QED 0.55
Compound (SMILES): COc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: CYUIDWQVTQZCTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.38, ALogP 2.94, HBA 7, HBD 2, PSA 118.39, QED 0.79
Compound (SMILES): CC(C)C(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: KPXGZJJXVMJJCK-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.02, ALogP 2.95, HBA 6, HBD 2, PSA 100.51, QED 0.53