lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1cc2cc(Cl)ccc2n1C(=O)CC(C)CC(=O)O
InChIKey: LDXKYWAZGKIBOG-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.88, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CCCCCCc1cc2ccc(Br)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: YJJINGSBPCSOOB-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.34, ALogP 5.67, HBA 3, HBD 1, PSA 59.3, QED 0.54
Compound (SMILES): CCCCCCc1cc2ccc(OC)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: RELBRSKOGVTUQH-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 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 359.47, ALogP 4.91, HBA 4, HBD 1, PSA 68.53, QED 0.61
Compound (SMILES): CCCCCCc1[nH]c2ccccc2c1C(=O)CCCC(=O)O
InChIKey: IIOVMPGYTVCWDZ-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 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 315.41, ALogP 4.73, HBA 2, HBD 2, PSA 70.16, QED 0.49
Compound (SMILES): CCCCCCc1c(C(=O)CCCC(=O)O)c2ccccc2n1C
InChIKey: DTTKEYULZWZNSU-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 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.44, ALogP 4.74, HBA 3, HBD 1, PSA 59.3, QED 0.51
Compound (SMILES): CCCCCCc1c(C(=O)CCCC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: RUPANNZJCPJLPO-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 = 566 nM (pChEMBL 6.25)
Descriptors: MW 363.89, ALogP 5.39, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2ccccc2n1C
InChIKey: OSMLYVRRHMJPHC-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 343.47, ALogP 4.98, HBA 3, HBD 1, PSA 59.3, QED 0.49
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2ccc(Cl)cc2n1C
InChIKey: YGXYGSQMXYCMSW-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Br)ccc2n1C
InChIKey: HMPBGVWIJQPMFV-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.36, ALogP 5.75, HBA 3, HBD 1, PSA 59.3, QED 0.39
Compound (SMILES): CCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: YJTJZQZZPZILOG-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 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 287.36, ALogP 3.88, HBA 3, HBD 1, PSA 59.3, QED 0.84
Compound (SMILES): CCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: COZPJFKCGWTSNK-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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 301.39, ALogP 4.27, HBA 3, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): CCCC/C=C/c1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: KFAKVJYNJGOCJA-BJMVGYQFSA-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 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 313.4, ALogP 4.74, HBA 3, HBD 1, PSA 59.3, QED 0.72
Compound (SMILES): CCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: QRQSVVCYDAZHRX-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.44, ALogP 5.05, HBA 3, HBD 1, PSA 59.3, QED 0.62
Compound (SMILES): CCCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: QXXJWYGAEIDKHP-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.47, ALogP 5.44, HBA 3, HBD 1, PSA 59.3, QED 0.55
Compound (SMILES): CCCCCCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: YQHVPYKXQBRTNN-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.55, ALogP 6.61, HBA 3, HBD 1, PSA 59.3, QED 0.37
Compound (SMILES): CCCCCCCCC/C=C\c1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: APSSTJAWLLAAIE-GDNBJRDFSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.53, ALogP 6.69, HBA 3, HBD 1, PSA 59.3, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccccc4)cnc3[nH]2)c1)N1CCCC1
InChIKey: UWIHILLUGAWUQF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.45, ALogP 5.06, HBA 3, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): COc1cc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc(OC)c1
InChIKey: DDLUGPZFSDJARE-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.43, ALogP 3.54, HBA 8, HBD 1, PSA 102.06, QED 0.71
Compound (SMILES): COc1cc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc(OC)c1OC
InChIKey: YNDJCUZGIVBCGR-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.46, ALogP 3.55, HBA 9, HBD 1, PSA 111.29, QED 0.64
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](CC2CCCN2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DWOQERKVOXNSSI-HRUVVLKGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 500.64, ALogP 1.23, HBA 6, HBD 7, PSA 169.43, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCNCC2)cc1
InChIKey: XYIZTXDBTWCXGG-GGAORHGYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a using S-2366 as substrate
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 500.64, ALogP 1.08, HBA 6, HBD 7, PSA 169.43, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: LKAXVNXNVWIUAI-WTQRLHSKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 514.67, ALogP 1.47, HBA 6, HBD 7, PSA 169.43, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: QFGNPOOZZWIFBN-XMMISQBUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Competitive inhibition of human coagulation factor 7a using spectrozyme as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 528.7, ALogP 1.86, HBA 6, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: JDFYXQYIXHKWQW-GITCGBDTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 514.67, ALogP 1.47, HBA 6, HBD 7, PSA 169.43, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@H](N)CC2CCCCC2)cc1
InChIKey: NXHJFYOXCGFBSY-WTQRLHSKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 470.66, ALogP 2.15, HBA 5, HBD 6, PSA 146.12, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: NQOZAZOXRQVRQX-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 507.64, ALogP 2.33, HBA 5, HBD 6, PSA 157.4, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: POKJOCMEXOIRCT-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 557.7, ALogP 3.48, HBA 5, HBD 6, PSA 157.4, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: LODHLSDCVURQKQ-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.7, ALogP 3.48, HBA 5, HBD 6, PSA 157.4, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DEEHPLDVAKJVIC-RPWUZVMVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a using S-2366 as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 523.63, ALogP 2.03, HBA 6, HBD 7, PSA 177.63, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a using S-2366 as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.65, ALogP 1.91, HBA 6, HBD 7, PSA 183.42, QED 0.12
Compound (SMILES): N#Cc1ccc(CC(NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: GTJQDJZYKORQCQ-IKOFQBKESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.65, ALogP 2.2, HBA 6, HBD 6, PSA 181.19, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: WQCBMVXDJHPOBD-IKOFQBKESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a using S-2366 as substrate
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 536.68, ALogP 1.79, HBA 6, HBD 7, PSA 183.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: WDJIHZCWTLEDHQ-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 516.65, ALogP 0.35, HBA 6, HBD 9, PSA 219.3, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)C1CCCCC1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RATKUIDPANMWSA-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 444.58, ALogP 0.24, HBA 5, HBD 8, PSA 195.99, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HBSORMIZGCNHGO-LEWJYISDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a using S-2366 as substrate
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 530.67, ALogP 0.74, HBA 6, HBD 9, PSA 219.3, QED 0.08
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CC2CCCN2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DWOQERKVOXNSSI-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.64, ALogP 1.23, HBA 6, HBD 7, PSA 169.43, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: GXRUWXQJEVKSSC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 678.75, ALogP 10.2, HBA 4, HBD 4, PSA 131.96, QED 0.12
Compound (SMILES): O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: RJRLRMRXQKDNQH-YBEGLDIGSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.41, ALogP 3.27, HBA 7, HBD 1, PSA 118.83, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21
InChIKey: VXYQVSHWFNVJAE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 370.25, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
InChIKey: XQVYWCCDLAHPNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 249.7, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)cc1
InChIKey: VWZFRPBEGQPUFS-GDNBJRDFSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 355.42, ALogP 2.17, HBA 5, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)o1
InChIKey: XGFCWODMRSKYBM-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 361.4, ALogP 3.4, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccccc1F)C1CC=CC21
InChIKey: HNGWMZYTSLWJBN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 309.34, ALogP 4.35, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=c1[nH]nc2cc(O)c3ccccc3n12
InChIKey: NHKUKSTVJZJQQE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 201.19, ALogP 0.88, HBA 4, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1
InChIKey: KMQRGCIZIBYBOR-ZROIWOOFSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.35, ALogP 2.16, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): O=C(O)CCC1CCCSC1=O
InChIKey: YYXJMOQAESRPSE-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl[3H]-L-glutamate as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 188.25, ALogP 1.52, HBA 3, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): O=C(O)c1cccc(-c2cccc3c2C(=O)SCC3)c1
InChIKey: LXECNSMYNFWFCZ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl[3H]-L-glutamate as substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.34, ALogP 3.48, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 V617F mutant in human UKE1 cells assessed as inhibition of STAT5 phosphorylation after 24 hrs by Western blotting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C)c2n1)c1ncc(F)cn1
InChIKey: IGCWHAZMGYJLQW-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 367.39, ALogP 2.55, HBA 9, HBD 2, PSA 98.37, QED 0.56
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C3CC3)c2n1)c1ncc(F)cn1
InChIKey: MXIBMXWJAOYHPZ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 393.43, ALogP 3.35, HBA 9, HBD 2, PSA 98.37, QED 0.52
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2cn[nH]c2n1)c1ncc(F)cn1
InChIKey: MLPFLKLPZSACMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 354.35, ALogP 1.93, HBA 9, HBD 3, PSA 122.12, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1
InChIKey: LGZHHNWKOWOUKT-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.38, ALogP 1.94, HBA 10, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2[nH]ccc2n1)c1ncc(F)cn1
InChIKey: OUALHPDZWRDTBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): Cc1csc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc12
InChIKey: DVWTWOHVDUVPJV-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.44, ALogP 3.58, HBA 9, HBD 2, PSA 93.44, QED 0.54
Compound (SMILES): C[C@H](Nc1ncc(Cl)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIKey: MCQOIECYCLOOKY-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.77, ALogP 2.71, HBA 8, HBD 2, PSA 93.44, QED 0.73
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccccc2n1)c1ncc(F)cn1
InChIKey: ICKCIQUITBJRKI-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.39, ALogP 3.21, HBA 8, HBD 2, PSA 93.44, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(C)c3ncc(F)cn3)nc(Nc3cn(C)cn3)c2c1
InChIKey: SMHWNMNBXBTYPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.41, ALogP 3.22, HBA 9, HBD 2, PSA 102.67, QED 0.51
Compound (SMILES): COc1ccc2c(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cn3)nc2c1
InChIKey: XIUNXTXIMGZQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 394.41, ALogP 3.22, HBA 9, HBD 2, PSA 102.67, QED 0.51
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2cccnc2n1)c1ncc(F)cn1
InChIKey: DFOVHOILEQUUQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 365.38, ALogP 2.6, HBA 9, HBD 2, PSA 106.33, QED 0.56
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc(F)cnc2n1)c1ncc(F)cn1
InChIKey: HWMRIZDUVJSJGB-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.37, ALogP 2.74, HBA 9, HBD 2, PSA 106.33, QED 0.54
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2ccc(Cl)nc2n1)c1ncc(F)cn1
InChIKey: KKRWFGBMTXVZCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.82, ALogP 3.26, HBA 9, HBD 2, PSA 106.33, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2nccnc2n1)c1ncc(F)cn1
InChIKey: RLQNKAIBGWNMOO-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.36, ALogP 2, HBA 10, HBD 2, PSA 119.22, QED 0.55
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccncc2n1)c1ncc(F)cn1
InChIKey: CDGIMSOONKIVTM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 365.38, ALogP 2.6, HBA 9, HBD 2, PSA 106.33, QED 0.56
Compound (SMILES): N#CC1c2ccccc2OC(c2ccccc2O)N1c1ccccc1
InChIKey: NGSLQPUXZJMKEY-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 328.37, ALogP 4.55, HBA 4, HBD 1, PSA 56.49, QED 0.75
Compound (SMILES): N#CC(Nc1ccccc1)c1cccc(OCc2ccccc2)c1
InChIKey: KKVMMZPTWVXVLB-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 314.39, ALogP 4.94, HBA 3, HBD 1, PSA 45.05, QED 0.7
Compound (SMILES): Cc1ccccc1NC(C#N)c1ccccc1OCc1ccccc1
InChIKey: QWGLRIVLYBQPPT-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 328.42, ALogP 5.25, HBA 3, HBD 1, PSA 45.05, QED 0.67
Compound (SMILES): N#CC(Nc1ccccc1Cl)c1ccccc1OCc1ccccc1
InChIKey: DVWKMXATDPPCDF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.83, ALogP 5.6, HBA 3, HBD 1, PSA 45.05, QED 0.63
Compound (SMILES): N#CC(Nc1ccc(Cl)cc1)c1ccccc1OCc1ccccc1
InChIKey: UGKYPKXTGSNQII-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.83, ALogP 5.6, HBA 3, HBD 1, PSA 45.05, QED 0.63
Compound (SMILES): N#CC(Nc1ccccc1O)c1ccccc1OCc1ccccc1
InChIKey: CCXQJVYVAIYIOC-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 330.39, ALogP 4.65, HBA 4, HBD 2, PSA 65.28, QED 0.65
Compound (SMILES): N#CC(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1
InChIKey: IFIVASPKNKHAGJ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 330.39, ALogP 4.65, HBA 4, HBD 2, PSA 65.28, QED 0.65
Compound (SMILES): N#Cc1ccccc1NC(C#N)c1ccccc1OCc1ccccc1
InChIKey: CQCMHDHLQSRMLR-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 339.4, ALogP 4.81, HBA 4, HBD 1, PSA 68.84, QED 0.7
Compound (SMILES): N#CC(Nc1ccc(C(N)=O)cc1)c1ccccc1OCc1ccccc1
InChIKey: SIVNVVYJFOPNSG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 357.41, ALogP 4.04, HBA 4, HBD 2, PSA 88.14, QED 0.67
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccccc1Br)OCCO2
InChIKey: KYUGNTXCPHZVNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.21, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: KLRKJVZGVZOVTI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 3.76, HBA 6, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)/C=C/c3ccco3)cc2)o1
InChIKey: VLUHYRKEKGRRKC-PKNBQFBNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.32, ALogP 4.5, HBA 3, HBD 1, PSA 55.38, QED 0.72
Compound (SMILES): C/C(=C\COc1c2c(cc3oc(=O)ccc13)OCO2)CO
InChIKey: TXSDPJCNNHYCOH-RUDMXATFSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq DNA polymerase by PCR analysis
Measurement: IC50 = 48080 nM (pChEMBL 4.320000171661377)
Descriptors: MW 290.27, ALogP 1.84, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): CC(C)(O)C(Br)COc1c2c(cc3oc(=O)ccc13)OCO2
InChIKey: XQRCXKRJRCOCHG-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq DNA polymerase by PCR analysis
Measurement: IC50 = 57880 nM (pChEMBL 4.239999771118164)
Descriptors: MW 371.18, ALogP 2.43, HBA 6, HBD 1, PSA 78.13, QED 0.66
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)cc(F)c3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: GQXQRBDIIIITDT-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 594.92, ALogP 7.86, HBA 4, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)ccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: CLGKMSSPTGEPGJ-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 576.93, ALogP 7.72, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VOCAUMUELJMEHG-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 558.94, ALogP 7.59, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1sc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)nc1C(F)(F)F
InChIKey: VXVXUOCSXHINSV-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 607.95, ALogP 8.49, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
InChIKey: CEQKVTUACFLLOZ-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.93, ALogP 8.18, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIKey: DSQLWHFBRNOPIP-HHHXNRCGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 580.02, ALogP 8.04, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1
InChIKey: PIRBVHZKYOUJCV-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 672.82, ALogP 8.95, HBA 5, HBD 1, PSA 47.04, QED 0.18
Compound (SMILES): Cc1nc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIKey: OZMNGIYROHCDQU-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 553.98, ALogP 7.78, HBA 5, HBD 1, PSA 47.04, QED 0.21
Compound (SMILES): CCN(CC)CCOc1cc2ccc(=O)oc2cc1O.Cl
InChIKey: LIRITAGUXJJGAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate incubated 10 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 18650 nM (pChEMBL 4.730000019073486)
Descriptors: MW 277.32, ALogP 2.22, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): Cl.O=c1ccc2cc(OCCN3CCCC3)c(O)cc2o1
InChIKey: FBMNGFNIYHPMRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate incubated 10 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 275.3, ALogP 1.97, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): Cl.O=c1ccc2cc(OCCN3CCCCC3)c(O)cc2o1
InChIKey: XMPFRDRYFJYDLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate incubated 10 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.33, ALogP 2.36, HBA 5, HBD 1, PSA 62.91, QED 0.88