lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5HT3 receptor (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccc(Cl)c(Cl)c1
InChIKey: HWVYEJSDZIVHIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 348.27, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(Cl)c1
InChIKey: FGWZQVYETWFODL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 313.83, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccc(Br)cc1
InChIKey: MYVMDLNNVMLPQJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 358.28, ALogP 2.75, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: WNZTZQOHCVVVDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 279.38, ALogP 2.26, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(F)cc1
InChIKey: ZNCNRWUMNFNHSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to guinea pig brain membrane sigma-1 opioid receptor by radioligand displacement assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 283.35, ALogP 2.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(I)cc1
InChIKey: LTAWJWNPMAZAIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 391.25, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(Br)cc1
InChIKey: HJIUUFVNVAIXGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 344.25, ALogP 2.71, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO
InChIKey: GMYGHFKIKOTHED-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.79, ALogP 2.06, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1Br)C(=O)NO
InChIKey: YSFQMCLTCSUDDO-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.24, ALogP 2.17, HBA 3, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1Cl)C(=O)NO
InChIKey: AWGZBZCOCWXAKT-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.76, ALogP 2.38, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1Br)C(=O)NO
InChIKey: UMAQQBGVOXNMKJ-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.21, ALogP 2.49, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: YFYYARIPVYPKOB-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 279.34, ALogP 2.04, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: XWQCVUORBFXWIH-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.34, ALogP 1.74, HBA 4, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3ccccc34)C[C@@]3(C[C@H]4CCCN4[C@@]34C(=O)Nc3ccccc34)C2=O)cc1
InChIKey: KSUCZTJZFOROGX-IFFGZHMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 681.84, ALogP 5.21, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: LJVOIVPCWUJLKZ-AVGIRGRJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 736.7, ALogP 6.21, HBA 6, HBD 2, PSA 102.06, QED 0.31
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: MKAYDZNCHVJHQA-FKJQTBCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 712.81, ALogP 4.81, HBA 8, HBD 2, PSA 145.2, QED 0.22
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: PGOMKJLRFYXFBY-JLOSPDJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 24580 nM (pChEMBL 4.610000133514404)
Descriptors: MW 685.8, ALogP 5.04, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: NDMFPONKHVEFKT-JLOSPDJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 702.26, ALogP 5.56, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIKey: TWKRFLWDMHZWHO-JYFOCSDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 398.29, ALogP 5.06, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIKey: UAALLHXUCALBPS-JYFOCSDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 365.38, ALogP 4.03, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: CDXLEFQOEJSRAZ-BEQMOXJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.39, ALogP 3.57, HBA 6, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)/C(=C/c2ccccc2C)C1
InChIKey: YYTCOYCBTWTKEO-JFMUQQRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17390 nM (pChEMBL 4.760000228881836)
Descriptors: MW 357.45, ALogP 4.37, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)/C(=C/c2ccccc2OC)C1
InChIKey: ANDKTBBSVHIHPD-IWGRKNQJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.45, ALogP 3.77, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: UKJSHSBQBOLBRO-QVLSZIRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 23670 nM (pChEMBL 4.630000114440918)
Descriptors: MW 685.8, ALogP 5.04, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: VONAWRRNWCSFFR-QVLSZIRFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 702.26, ALogP 5.56, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O
InChIKey: GRNVKQKRRGMSRY-LCXIOLFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 697.84, ALogP 4.91, HBA 7, HBD 2, PSA 111.29, QED 0.37
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O
InChIKey: JLNJZGPYRYXGAE-IFFGZHMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 27450 nM (pChEMBL 4.559999942779541)
Descriptors: MW 681.84, ALogP 5.21, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: YPJPJVJYEPAABA-QKHZYRMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 19650 nM (pChEMBL 4.710000038146973)
Descriptors: MW 667.81, ALogP 4.91, HBA 6, HBD 2, PSA 102.06, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1cccc2ccccc12
InChIKey: ZGNYWDUENAFLJX-SYYPJRJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 643.79, ALogP 7.59, HBA 4, HBD 1, PSA 69.72, QED 0.21
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1
InChIKey: FISLRWJREXCZGZ-BGPOSVGRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.18, ALogP 6.36, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1
InChIKey: MTRUEVQGINMHEH-RPCRKUJJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 429.52, ALogP 6.06, HBA 2, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccccc2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccccc1
InChIKey: ZXNYKJWIZZJZPB-UEJDYGPVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 17490 nM (pChEMBL 4.760000228881836)
Descriptors: MW 543.67, ALogP 5.29, HBA 4, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2C)C1=O
InChIKey: ZFPYELATDAFWFI-NSQNZTPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 571.72, ALogP 5.9, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2OC)C1=O
InChIKey: UGCUKCYPAMRIBT-PJIGKQEJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 15860 nM (pChEMBL 4.800000190734863)
Descriptors: MW 603.72, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.38
Compound (SMILES): CCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: STNXFUFGUJRZHY-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.41, ALogP 4.66, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): Oc1ccc(-c2cscc2-c2ccc(O)cc2F)c(F)c1
InChIKey: APIVWORSVXKTBM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2cscc2-c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: GZPALVSYJBDLGN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Oc1ccc(-c2csc(-c3ccc(O)cc3F)c2)c(F)c1
InChIKey: CFMSGFDIIDYVAI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2csc(-c3ccc(O)cc3Cl)c2)c(Cl)c1
InChIKey: CXTQGKLQFBDHGW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccsc2-c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: XPRHLASMRJSCFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(O)cc2)sc1-c1ccc(O)cc1
InChIKey: BHMXTAGWVKFVFC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1cc(O)ccc1-c1cc(C)c(-c2ccc(O)cc2C)s1
InChIKey: BDPFAHPWEFSOHU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 310.42, ALogP 5.42, HBA 3, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(O)cc2F)sc1-c1ccc(O)cc1F
InChIKey: GNILTJBSDFLHKN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 318.34, ALogP 5.08, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(O)cc2Cl)sc1-c1ccc(O)cc1Cl
InChIKey: SYKYEGTTWRENSH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 351.25, ALogP 6.11, HBA 3, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)s2)cc1
InChIKey: PDYDEVVHZXJAQO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.43, ALogP 5.87, HBA 4, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): Cc1cc(O)ccc1-c1cocc1-c1ccc(O)cc1C
InChIKey: WGXQWLJYBOWUIR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 280.32, ALogP 4.64, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): Oc1ccc(-c2cocc2-c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: XJYKKIXCQQOKHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.16, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)cc3Cl)s2)c(Cl)c1
InChIKey: VTUSJVDCYSEYNA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2F)s1
InChIKey: HYJPNXNZGSTEPA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 300.35, ALogP 4.94, HBA 3, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2Cl)s1
InChIKey: PXXCXFQBMVJSRQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.81, ALogP 5.46, HBA 3, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZDDQEDZFEFRPKZ-HDKAIKTRSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1461.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UWLJPBYBFVRKIJ-SWELWFFMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1443.7
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: REGISJIVVXCRPS-HWAWXGHQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1338.61
Compound (SMILES): C[C@@H](NC(=O)c1ccnc(F)c1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: QPBYRXLCFJQYEM-SCZZXKLOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.11
Compound (SMILES): C[C@@H](NC(=O)c1ccnc(Cl)c1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: MZMGOSAXJFLLPX-SCZZXKLOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 325.56
Compound (SMILES): C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: ABDXIQMAFUNGEW-ABAIWWIYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 341.18
Compound (SMILES): O=C(N[C@H](CO)C(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12
InChIKey: LKIQQVFCAWXCIN-CABCVRRESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.18
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: AHJACGWELFVRGL-SJORKVTESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.3
Compound (SMILES): CC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DDSNGWWAXQJNCU-ZBFHGGJFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.2
Compound (SMILES): CCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: IWRZGEUZPPZAJW-SJORKVTESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.23
Compound (SMILES): CCCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: JBGDTCWHDBCIPT-MSOLQXFVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.26
Compound (SMILES): C=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12
InChIKey: FPEGOJNBPHXMRU-GGZSWOCBSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.34, ALogP 2.29, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: JDGCMBGQWCYJJX-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 585.65, ALogP 5.76, HBA 7, HBD 2, PSA 114.13, QED 0.29
Compound (SMILES): CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIKey: JNFMPQWXZWILTQ-BIHRQFPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 567.66, ALogP 5.62, HBA 7, HBD 2, PSA 114.13, QED 0.31
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: FMEWWQCJNULALH-MQGJPIDWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 557.59, ALogP 4.71, HBA 7, HBD 3, PSA 125.13, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3C)c(F)c2o1
InChIKey: WALBDOUQZAEZGC-RPHTVSPISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 541.6, ALogP 5.74, HBA 6, HBD 2, PSA 104.9, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CF)CC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: PTDPXTKFRXKFPZ-MQGJPIDWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 559.59, ALogP 5.69, HBA 6, HBD 2, PSA 104.9, QED 0.35
Compound (SMILES): CSC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: JYCYYQJMSNVVGZ-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.69, ALogP 6.08, HBA 7, HBD 2, PSA 104.9, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CS(C)(=O)=O)c(F)c2o1
InChIKey: DTSYJDOGUMIBDM-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 619.69, ALogP 4.76, HBA 8, HBD 2, PSA 139.04, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN(C)C)c(F)c2o1
InChIKey: SYZGWFBQYQJUSG-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 584.66, ALogP 5.28, HBA 7, HBD 2, PSA 108.14, QED 0.33
Compound (SMILES): CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: OILLBCCQHSRTIV-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 600.66, ALogP 5.21, HBA 8, HBD 2, PSA 117.37, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN3CCCO3)c(F)c2o1
InChIKey: QBPXXLNSCOZHOZ-VDVKDMFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 612.67, ALogP 5.36, HBA 8, HBD 2, PSA 117.37, QED 0.31
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN3CCOCC3)c(F)c2o1
InChIKey: RQFGLPBPADHEDL-PZYJALBSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 626.7, ALogP 5.05, HBA 8, HBD 2, PSA 117.37, QED 0.32
Compound (SMILES): COC1CN(C[C@@H]2CC[C@@H](CO[C@H]3CC[C@H](C(=O)O)CC3)N2C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)C1
InChIKey: FBHNELKHWDCBOW-VDVKDMFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 626.7, ALogP 5.05, HBA 8, HBD 2, PSA 117.37, QED 0.3
Compound (SMILES): CO[C@H]1CCN(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)[C@@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DCZOSWBZKIQRAH-POWYHZRHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.59, ALogP 4.98, HBA 7, HBD 2, PSA 114.13, QED 0.38
Compound (SMILES): CO[C@@H]1CCN(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)[C@@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DCZOSWBZKIQRAH-RWAPRDRVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 557.59, ALogP 4.98, HBA 7, HBD 2, PSA 114.13, QED 0.38
Compound (SMILES): COC[C@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: YSEPKFBFYZRCEF-TWHAJKEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 571.62, ALogP 5.37, HBA 7, HBD 2, PSA 114.13, QED 0.33
Compound (SMILES): COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: YSEPKFBFYZRCEF-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 571.62, ALogP 5.37, HBA 7, HBD 2, PSA 114.13, QED 0.33
Compound (SMILES): COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIKey: BNQXJYCZJDLJRE-UDIDDNNKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 553.63, ALogP 5.23, HBA 7, HBD 2, PSA 114.13, QED 0.35
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1Cc1ccccc1
InChIKey: PKPQFKVOUWIHGY-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 603.42, ALogP 6.62, HBA 4, HBD 2, PSA 88.4, QED 0.24
Compound (SMILES): CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: CBPNUSPLCWQDTD-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 500.52, ALogP 4.68, HBA 4, HBD 2, PSA 88.4, QED 0.49
Compound (SMILES): Cc1cccc(C(C)C)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: QWKCHTVWYPJVFD-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 514.54, ALogP 5.24, HBA 4, HBD 2, PSA 88.4, QED 0.45
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIKey: PBIAFEAQIMQDNE-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.54, ALogP 4.09, HBA 5, HBD 2, PSA 97.63, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: UJSGTHFOHGFQMM-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.33, ALogP 5.11, HBA 4, HBD 2, PSA 88.4, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)C(=O)O
InChIKey: CGDRAVDJURFDMP-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.91, ALogP 4.77, HBA 4, HBD 2, PSA 88.4, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2cccn(C)c2=O)cc1)C(=O)O
InChIKey: VNNBTSYVKBFTEF-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 424.88, ALogP 3.44, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O
InChIKey: SQKRZWKSHPTTCU-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.91, ALogP 3.75, HBA 4, HBD 2, PSA 88.4, QED 0.61
Compound (SMILES): Cc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WVTAFEUTNNWYQO-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.33, ALogP 4.09, HBA 4, HBD 2, PSA 88.4, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: APVDSPBBKYMHQH-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.91, ALogP 4.77, HBA 4, HBD 2, PSA 88.4, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C
InChIKey: IBAZQIKVHCLTHH-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 527.33, ALogP 5.11, HBA 4, HBD 2, PSA 88.4, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)[nH]1
InChIKey: HHNBBKPRVOJRLK-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.3, ALogP 5.1, HBA 3, HBD 3, PSA 99.26, QED 0.43
Compound (SMILES): CCn1c(C)cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YJMZWKYEAOOTFS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 541.35, ALogP 5.59, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1CC1CC1
InChIKey: MBRLFPYOAMWDIP-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 567.39, ALogP 5.99, HBA 4, HBD 2, PSA 88.4, QED 0.35
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(C(C)C)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: OATPTBRMMUGYCZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 505.62, ALogP 3.73, HBA 6, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: KQFDKGNSBOLNCZ-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.4, ALogP 3.76, HBA 6, HBD 2, PSA 110.4, QED 0.47
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: IECKVUVUZIOYDW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 497.98, ALogP 3.41, HBA 6, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)C3(CCOC)CCCC3)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: JOABXWLBYGYELJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.61, ALogP 2.73, HBA 7, HBD 2, PSA 119.63, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: IVZFOISXFATECM-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 483.95, ALogP 2.76, HBA 6, HBD 2, PSA 110.4, QED 0.56
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: XYXZMKHLXJARTF-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: NTFHSUUFBUDKFC-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.37, ALogP 3.1, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: VDTBQFHECRRIFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.48, ALogP 0.27, HBA 6, HBD 1, PSA 131.68, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: YEMSGMXUEYBUME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.45, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c(Cl)c1
InChIKey: PTQAGVNOBNCQFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.87, ALogP 0.89, HBA 6, HBD 1, PSA 131.68, QED 0.78