lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCCN(CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: JPQJPBHJNXUVMU-JHUVIDRYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 692.9, ALogP 3.68, HBA 6, HBD 2, PSA 112.82, QED 0.47
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CN2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: RVRKPKDBCYMWDR-BIWJUTDKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 636.89, ALogP 4.2, HBA 6, HBD 2, PSA 78.68, QED 0.48
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCCN(CCN2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: HJNXIXULSCHZBG-YEUCHJDASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 664.94, ALogP 4.63, HBA 6, HBD 2, PSA 78.68, QED 0.44
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN1CCN(CCC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: JPFCQQCDTHCSDC-WQQLCDBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 706.93, ALogP 4.07, HBA 6, HBD 2, PSA 112.82, QED 0.44
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN1CCCN(CCC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: AYTHKJZYBUUDOH-RZKZGJNWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 720.96, ALogP 4.46, HBA 6, HBD 2, PSA 112.82, QED 0.43
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCCN1CCN(CCCN2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: NZMWZADDZCMBCU-MQRFXWNGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 678.97, ALogP 5.02, HBA 6, HBD 2, PSA 78.68, QED 0.38
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCCN1CCCN(CCCN2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: VPDSANCHVDFLCS-RWAZETIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 692.99, ALogP 5.41, HBA 6, HBD 2, PSA 78.68, QED 0.36
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3)C1CC1
InChIKey: AUPUISUFWLRHDJ-MXWLWILKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 649.84, ALogP 4.14, HBA 5, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): CCCN(CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3)CC(=O)n1c2c(ccc1=O)[C@@]13CC(C)=C[C@@H](C2)[C@H]1CCCN3
InChIKey: UUCPUSGTHPKCOR-TVIXVDBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 651.85, ALogP 4.26, HBA 7, HBD 2, PSA 107.51, QED 0.45
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3)C1CC1
InChIKey: XPPYJULWDBEONT-CQLQFIPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 621.87, ALogP 5.09, HBA 5, HBD 2, PSA 75.44, QED 0.42
Compound (SMILES): CCCN(CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: QYPHOWGWZYJGEX-BIWJUTDKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 623.89, ALogP 5.33, HBA 5, HBD 2, PSA 75.44, QED 0.39
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: CTEOPWRYKGOSFE-JQMXGAKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 680.89, ALogP 3.54, HBA 6, HBD 2, PSA 112.82, QED 0.43
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: KTFGBMXGPUIYSS-JHUVIDRYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 694.92, ALogP 3.93, HBA 6, HBD 2, PSA 112.82, QED 0.41
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: OSYUHORWAUGEMC-YKAKTTSNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 737, ALogP 5.1, HBA 6, HBD 2, PSA 112.82, QED 0.25
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: YQEWZHDLLCHICK-YEMVOYLBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 765.06, ALogP 5.88, HBA 6, HBD 2, PSA 112.82, QED 0.19
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: STDZKJVTTKNACD-AWWWNVPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 821.16, ALogP 7.44, HBA 6, HBD 2, PSA 112.82, QED 0.13
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: NNNQAVWZIBHWAK-YEMVOYLBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 765.06, ALogP 5.88, HBA 6, HBD 2, PSA 112.82, QED 0.19
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: XCDQISLHKSKFLH-PWCZCSLDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 793.11, ALogP 6.66, HBA 6, HBD 2, PSA 112.82, QED 0.15
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: AATUHPZQANSFHE-AWWWNVPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 821.16, ALogP 7.44, HBA 6, HBD 2, PSA 112.82, QED 0.13
Compound (SMILES): C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(F)cc4)n[nH]c2-3)CC1
InChIKey: MWWVWRXXBYISGA-GSXCWMCISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.49, ALogP 5.46, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(F)cc4)n[nH]c2-3)CC1
InChIKey: MWWVWRXXBYISGA-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.49, ALogP 5.46, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccccc4)n[nH]c2-3)CC1
InChIKey: LQDUMEQZHKIAQN-UKIBZPOASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 357.5, ALogP 5.32, HBA 2, HBD 2, PSA 40.71, QED 0.52
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(Cl)cc4)n[nH]c2-3)CC1
InChIKey: FWOJYOMGIHSZLU-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.95, ALogP 5.97, HBA 2, HBD 2, PSA 40.71, QED 0.45
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(N)cc4)n[nH]c2-3)CC1
InChIKey: ZIVSIJBGXUGLSL-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 372.52, ALogP 4.9, HBA 3, HBD 3, PSA 66.73, QED 0.45
Compound (SMILES): CC(=O)Cc1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](C)CC4)ccc2-3)cc1
InChIKey: VIVFMJXQMAQQKP-QBNMFFNISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.57, ALogP 5.45, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CO)cc4)n[nH]c2-3)CC1
InChIKey: BAVWENZTPIFPCC-OQIWPSSASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.53, ALogP 4.81, HBA 3, HBD 3, PSA 60.94, QED 0.46
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](C)CC4)ccc2-3)cc1
InChIKey: GXUAMVYPUMPBMN-CYWCHRQTSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.53, ALogP 5.62, HBA 2, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): CCOc1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](C)CC4)ccc2-3)cc1
InChIKey: WLEJAHJUBGRVNA-CYWCHRQTSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.55, ALogP 5.71, HBA 3, HBD 2, PSA 49.94, QED 0.43
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(OC(F)(F)F)cc4)n[nH]c2-3)CC1
InChIKey: PKGYMBHQAFAGEY-RHDGDCLCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 441.5, ALogP 6.21, HBA 3, HBD 2, PSA 49.94, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](C)CC4)ccc2-3)cc1
InChIKey: DLJXSKFNKGLWBI-CYWCHRQTSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.57, ALogP 5.38, HBA 3, HBD 2, PSA 43.95, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](C)CC4)ccc2-3)cc1
InChIKey: JTNRIWFDXWSSCU-OQIWPSSASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.54, ALogP 5.1, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(O)cc4)n[nH]c2-3)CC1
InChIKey: UZYWNMNHDXLFCZ-RHDGDCLCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 373.5, ALogP 5.02, HBA 3, HBD 3, PSA 60.94, QED 0.47
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1
InChIKey: MEDLHZCDTXWLOC-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.51, ALogP 5.01, HBA 3, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: TUYZMCKAYFZSRO-OGOZHRJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 849.22, ALogP 8.22, HBA 6, HBD 2, PSA 112.82, QED 0.11
Compound (SMILES): C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1
InChIKey: MEDLHZCDTXWLOC-GSXCWMCISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.51, ALogP 5.01, HBA 3, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCC(O)CC4)ccc2-3)cc1
InChIKey: BTAXBQBKBCHPOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.46, ALogP 3.3, HBA 4, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCN(C)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: UWPWFSGFMDDZFL-ODEIBIGMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 652.93, ALogP 4.49, HBA 6, HBD 2, PSA 78.68, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCOCC4)ccc2-3)cc1
InChIKey: RBWGJLYQRAOHKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.43, ALogP 3.18, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](O)CC4)ccc2-3)cc1
InChIKey: UBWUSBASJVPSHE-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.48, ALogP 3.74, HBA 4, HBD 4, PSA 98.24, QED 0.41
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCCN(C)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: XEPMXKVQYFUXLU-YEUCHJDASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 666.95, ALogP 4.88, HBA 6, HBD 2, PSA 78.68, QED 0.35
Compound (SMILES): CC(C)(C)CNCc1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2
InChIKey: MEJVLNPPJZMSNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 4.48, HBA 3, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(C(=O)N[C@H]4CC[C@H](O)CC4)ccc2-3)cc1
InChIKey: IZDSHDSXSNHJNL-IYARVYRRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.47, ALogP 3.38, HBA 4, HBD 4, PSA 115.31, QED 0.41
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2
InChIKey: IUNJWMVMZRHEDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.46, ALogP 4.12, HBA 3, HBD 3, PSA 95.08, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCOCC4)ccc2-3)cc1
InChIKey: POQDPXKTMXKNPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.44, ALogP 2.58, HBA 4, HBD 2, PSA 84.24, QED 0.58
Compound (SMILES): NC(=O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCC(O)CC4)ccc2-3)cc1
InChIKey: GKEQRQQVZCWXMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.47, ALogP 2.7, HBA 4, HBD 3, PSA 95.24, QED 0.5
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCCCCCN(C)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: BQTCVCKZNUHVGA-BVAGYUCKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 709.04, ALogP 6.05, HBA 6, HBD 2, PSA 78.68, QED 0.2
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(S(N)(=O)=O)cc4)n[nH]c2-3)CC1
InChIKey: ROHVXAAHOQLAPQ-RHDGDCLCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 436.58, ALogP 3.96, HBA 4, HBD 3, PSA 100.87, QED 0.44
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(S(=O)(=O)NCCO)cc4)n[nH]c2-3)CC1
InChIKey: DLXGCULREGKUFC-CYWCHRQTSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 8742 nM (pChEMBL 5.059999942779541)
Descriptors: MW 480.63, ALogP 3.59, HBA 5, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](C)CC4)ccc2-3)cc1
InChIKey: VHFOPTWBFCFHMH-OQIWPSSASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 4825 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.55, ALogP 5.27, HBA 3, HBD 3, PSA 69.81, QED 0.42
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCCCCCCCN(C)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: ZIDZNHIOPNDABP-GGIDTOTHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 737.09, ALogP 6.83, HBA 6, HBD 2, PSA 78.68, QED 0.15
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CN)cc4)n[nH]c2-3)CC1
InChIKey: PWBSAEUXFXJHPK-OQIWPSSASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 386.54, ALogP 4.77, HBA 3, HBD 3, PSA 66.73, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](O)CC4)ccc2-3)cc1
InChIKey: SIUQVPRWGWCFKI-RQNOJGIXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 3064 nM (pChEMBL 5.510000228881836)
Descriptors: MW 542.66, ALogP 4.16, HBA 6, HBD 4, PSA 124.18, QED 0.24
Compound (SMILES): C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CC#N)cc4)n[nH]c2-3)CC1
InChIKey: RVPBZENCLAAXGH-LMTLIKQPSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 396.54, ALogP 5.38, HBA 3, HBD 2, PSA 64.5, QED 0.48
Compound (SMILES): C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CC(=O)O)cc4)n[nH]c2-3)CC1
InChIKey: BTBLVKQZYNTQOX-NBEIKUQISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 6472 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.54, ALogP 4.94, HBA 3, HBD 3, PSA 78.01, QED 0.42
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCCN(C)CCCCCCN(C)CCCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: SLGFMWFEVWOPCB-GGIDTOTHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 737.09, ALogP 6.83, HBA 6, HBD 2, PSA 78.68, QED 0.15
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(CN5CCC(O)CC5)ccc3-4)cc2)cc1
InChIKey: CTVYVVBTBHTZBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.54, ALogP 4.98, HBA 4, HBD 3, PSA 72.38, QED 0.37
Compound (SMILES): OCCNCc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: OXBQUAIHFATQIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 397.48, ALogP 4.1, HBA 4, HBD 4, PSA 81.17, QED 0.33
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCCN(C)CCCCCCCCN(C)CCCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: HUEPMANILJRGAU-YFAFJFKJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 765.14, ALogP 7.61, HBA 6, HBD 2, PSA 78.68, QED 0.13
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(CN[C@H]5CC[C@H](O)CC5)ccc3-4)cc2)cc1
InChIKey: OWEWWKZBRPUVAP-ALOJWSFFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 451.57, ALogP 5.41, HBA 4, HBD 4, PSA 81.17, QED 0.29
Compound (SMILES): Cc1cnc(CNCc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)cn1
InChIKey: WZEQQBUDSLBCJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 459.55, ALogP 5.41, HBA 5, HBD 3, PSA 86.72, QED 0.31
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCCN(C)CCCCCCCCCCN(C)CCCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: JENBOONMCQFIFD-RYUQSELFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 793.2, ALogP 8.39, HBA 6, HBD 2, PSA 78.68, QED 0.11
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: VKPCXCHYSBVEMW-HCGLCNNCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 465.55, ALogP 5.05, HBA 4, HBD 4, PSA 98.24, QED 0.3
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCN(C)Cc1ccccn1
InChIKey: WQIZDPGNODXVFZ-LTGROYGMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 559.8, ALogP 5.13, HBA 5, HBD 1, PSA 72.54, QED 0.27
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: DAQJFQYDOSFCHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.53, ALogP 4.31, HBA 4, HBD 3, PSA 81.25, QED 0.37
Compound (SMILES): O=C(NCc1ccncc1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: FTEBJMPQIWYFGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.52, ALogP 5.35, HBA 4, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCN(C)Cc1ccccn1
InChIKey: QHJDMNHCYRMBOT-QCVXTWCJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 587.85, ALogP 5.91, HBA 5, HBD 1, PSA 72.54, QED 0.21
Compound (SMILES): O=C(c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2)N1CCC(O)CC1
InChIKey: ROMVJPWTULAPJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 451.53, ALogP 4.62, HBA 4, HBD 3, PSA 89.45, QED 0.37
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCN(C)Cc1cccnc1
InChIKey: LADGDOYZRPTNLJ-WWEBLFKJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 587.85, ALogP 5.91, HBA 5, HBD 1, PSA 72.54, QED 0.21
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCN(C)Cc1ccncc1
InChIKey: MGZNEHSJDBFOMJ-WWEBLFKJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.85, ALogP 5.91, HBA 5, HBD 1, PSA 72.54, QED 0.21
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCCCN(C)Cc1ccccn1
InChIKey: UXVMSZREGCXMRS-LNRBAWTCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 615.91, ALogP 6.69, HBA 5, HBD 1, PSA 72.54, QED 0.16
Compound (SMILES): COc1ccccc1CN(C)CCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: BWSSOVPALRZCNH-GJITUFOTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 616.89, ALogP 6.52, HBA 5, HBD 1, PSA 68.88, QED 0.17
Compound (SMILES): COc1ccccc1CN(C)CCCCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: GVFOFEYUTKFWMW-WURBUEOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 644.95, ALogP 7.3, HBA 5, HBD 1, PSA 68.88, QED 0.14
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCN(C)Cc1ccc(F)cc1
InChIKey: UMGQDRKIBLYRBN-UNPBUSPFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 576.8, ALogP 5.87, HBA 4, HBD 1, PSA 59.65, QED 0.24
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCN(C)Cc1ccc(F)cc1
InChIKey: IQJFWBFLHKBIGS-WHMCYVJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 604.86, ALogP 6.65, HBA 4, HBD 1, PSA 59.65, QED 0.18
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCCCN(C)Cc1ccc(F)cc1
InChIKey: PPEZHAIMPHDNBB-BSKOTCCJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 632.91, ALogP 7.44, HBA 4, HBD 1, PSA 59.65, QED 0.15
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCN(C)Cc1cccc2ccccc12
InChIKey: LRAHGMFKJZCSRN-WHMCYVJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 580.82, ALogP 6.11, HBA 4, HBD 1, PSA 59.65, QED 0.22
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCN(C)Cc1cccc2ccccc12
InChIKey: ALCISMKSZCKHCH-KOFKOUSMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex at pH 5
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.93, ALogP 7.67, HBA 4, HBD 1, PSA 59.65, QED 0.14
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)P(=O)(O)CC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: VTXVJJPVSDWYLH-WZXUWNKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in HEK293 cells
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 970.02, ALogP 0.37, HBA 12, HBD 12, PSA 387.12, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)P(=O)(O)CC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: VTXVJJPVSDWYLH-UVIDIAPHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in HEK293 cells
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 970.02, ALogP 0.37, HBA 12, HBD 12, PSA 387.12, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)P(=O)(O)CC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: VTXVJJPVSDWYLH-ZHYMVPAZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 970.02, ALogP 0.37, HBA 12, HBD 12, PSA 387.12, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CFIWWTUUSMMDDA-IQRKPKHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 936.07, ALogP -0.11, HBA 12, HBD 12, PSA 370.05, QED 0.05
Compound (SMILES): CC(=O)c1ccc(O)c(O)c1O
InChIKey: XIROXSOOOAZHLL-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 168.15, ALogP 1.01, HBA 4, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): CC(=O)c1ccc(O)cc1O
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)c2ccc(O)cc2O)cc1
InChIKey: XHBZOAYMBBUURD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 30 mins by spectrophotometry
Measurement: IC50 = 78880 nM (pChEMBL 4.099999904632568)
Descriptors: MW 258.27, ALogP 2.53, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O
InChIKey: OGFAWKRXZLGJSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.24, ALogP 2.43, HBA 5, HBD 2, PSA 100.67, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12
InChIKey: BMZFZTMWBCFKSS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease of superoxide generation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: OBBCRPUNCUPUOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)ccc1O
InChIKey: PHEJLYYGQOGWRY-KRXBUXKQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 322.28, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1cc(/C=C/C=O)ccc1O
InChIKey: DKZBBWMURDFHNE-NSCUHMNNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: Ki = 93880 nM (pChEMBL 4.03000020980835)
Descriptors: MW 178.19, ALogP 1.61, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): C=CCc1ccc(Oc2cc(/C=C/C=O)cc(O)c2O)cc1
InChIKey: KGHJODCHEIEYBP-HWKANZROSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 expressed in insect cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.32, ALogP 3.83, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: OQGLRMIBYLADSW-RRMPHLOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.54, ALogP 4.35, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: HEIQNYAVPBPIJD-DKZVUGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.56, ALogP 4.74, HBA 4, HBD 1, PSA 42.15, QED 0.83
Compound (SMILES): Nc1nc2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC2
InChIKey: IZIZYUAWSQWDRE-RRMPHLOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.47, ALogP 3.88, HBA 4, HBD 1, PSA 55.29, QED 0.9
Compound (SMILES): Nc1nc2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC2
InChIKey: ANNRJHLKKKJIJA-DKZVUGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.49, ALogP 4.27, HBA 4, HBD 1, PSA 55.29, QED 0.88
Compound (SMILES): O=c1[nH]c2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC2
InChIKey: QLWCMBZVQJGYTM-RRMPHLOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.45, ALogP 3.59, HBA 3, HBD 1, PSA 49.24, QED 0.91
Compound (SMILES): O=c1[nH]c2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC2
InChIKey: PSLNEDDFOIXXGT-DKZVUGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 352.48, ALogP 3.98, HBA 3, HBD 1, PSA 49.24, QED 0.89
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: HEUGOTHWUMOSSR-FBBABVLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 339.48, ALogP 3.65, HBA 2, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: UYFRBZFZZCVVGT-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 353.51, ALogP 4.04, HBA 2, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NXVBILHYMWWGLP-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.51, ALogP 3.91, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: URMRSPJBIISGIL-XKCSPQBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 367.54, ALogP 4.3, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HJAGRTPTIMMQPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 288.71, ALogP 3.75, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(c2ccncc2)CC1
InChIKey: WLZJGOSYPPZPHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.57, ALogP 2.95, HBA 5, HBD 2, PSA 103.38, QED 0.46
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCNCC1
InChIKey: WDHFTPQXRVYJAC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.48, ALogP 1.64, HBA 4, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: GKUSSAQLGPYTOR-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.36, ALogP 2.23, HBA 8, HBD 7, PSA 172.38, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1
InChIKey: NNBMGBNZCANHPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.58, ALogP 1.31, HBA 5, HBD 2, PSA 124.63, QED 0.52
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: GKUSSAQLGPYTOR-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 524.36, ALogP 2.23, HBA 8, HBD 7, PSA 172.38, QED 0.28
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: FASADKNPEIJICZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.65, ALogP 2.74, HBA 5, HBD 2, PSA 124.63, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: WFUPBFSKWZGBJT-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.36, ALogP 2.52, HBA 7, HBD 6, PSA 152.15, QED 0.32
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1
InChIKey: IYAMJWISGGIZMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 514.67, ALogP 3.05, HBA 5, HBD 2, PSA 124.63, QED 0.37
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: JWLBJPBVPIALFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 535.09, ALogP 3.39, HBA 5, HBD 2, PSA 124.63, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)CC2)c1
InChIKey: PDGLKAQGZQQCFD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.67, ALogP 3.05, HBA 5, HBD 2, PSA 124.63, QED 0.37
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: IUVVXDHDGANSAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.09, ALogP 3.39, HBA 5, HBD 2, PSA 124.63, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)CC2)cc1
InChIKey: LNKQNUGNTTXGKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.67, ALogP 3.05, HBA 5, HBD 2, PSA 124.63, QED 0.37
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: ZABQRLFKWHUGJA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 540.36, ALogP 1.2, HBA 9, HBD 8, PSA 192.61, QED 0.24
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: JBHKGXAJKBGAKP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.09, ALogP 3.39, HBA 5, HBD 2, PSA 124.63, QED 0.35
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: ZABQRLFKWHUGJA-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 540.36, ALogP 1.2, HBA 9, HBD 8, PSA 192.61, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: IXHZPLJXSCDPAS-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 524.36, ALogP 1.49, HBA 8, HBD 7, PSA 172.38, QED 0.27
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: REJFMXQKKLHEJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.64, ALogP 2.88, HBA 5, HBD 2, PSA 124.63, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: IXHZPLJXSCDPAS-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 524.36, ALogP 1.49, HBA 8, HBD 7, PSA 172.38, QED 0.27