lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Cc1ccc(Cl)cc1
InChIKey: URHABLZDIZBRNF-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.85, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)CCc1ccccc1
InChIKey: ZCEWIRZWVZJHNW-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 285.43, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Nc1cccc(Cl)c1
InChIKey: LNQRODZZUIGSIQ-UVTDQMKNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 306.84, ALogP 5.15, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)NC1CCCCC1
InChIKey: BLANVSRTMZZAIG-QINSGFPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 278.44, ALogP 4.31, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: TYRMKVOQKALZJB-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 329.48, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: UHCLTGIUJYTOSV-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.48, ALogP 6.23, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)c1ccc(C)cc1
InChIKey: ZGMWPWWANQGENL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 274.4, ALogP 4.92, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)Cc1ccc(C)cc1
InChIKey: ATRHMYBTXURSMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.43, ALogP 4.85, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)Cc1ccc(Cl)cc1
InChIKey: QJHKRRTUGOUVQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 308.85, ALogP 5.2, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)CCc1ccccc1
InChIKey: HBISZDDJJBUBOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 288.43, ALogP 4.94, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
InChIKey: JBGAIEHNULKNEX-SAABIXHNSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLC gamma-1 phosphorylation in human Jurkat T cells after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.48, ALogP 3.56, HBA 6, HBD 4, PSA 98.75, QED 0.52
Compound (SMILES): COc1cccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIKey: UHSWIZQHUWNIQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.54, ALogP 5.93, HBA 3, HBD 1, PSA 26.19, QED 0.32
Compound (SMILES): COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: HWHDWKPTRKLTOB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.54, ALogP 5.93, HBA 3, HBD 1, PSA 26.19, QED 0.32
Compound (SMILES): COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: CEDSGBYFMAOKAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.57, ALogP 5.94, HBA 4, HBD 1, PSA 35.42, QED 0.29
Compound (SMILES): COc1cccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIKey: JGHIICRPNKBYFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 430.57, ALogP 6.28, HBA 3, HBD 0, PSA 17.4, QED 0.28
Compound (SMILES): COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: PBAFHXIVASLSAH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.57, ALogP 6.28, HBA 3, HBD 0, PSA 17.4, QED 0.28
Compound (SMILES): COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: OWDQODZHDSVYJT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.59, ALogP 6.28, HBA 4, HBD 0, PSA 26.63, QED 0.25
Compound (SMILES): COc1cccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIKey: GPHBPIQYQUMRNP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.51, ALogP 5.89, HBA 3, HBD 1, PSA 26.19, QED 0.35
Compound (SMILES): COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: IJLLPMWYMDZZLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.51, ALogP 5.89, HBA 3, HBD 1, PSA 26.19, QED 0.35
Compound (SMILES): COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: UPILDFPXIKTHTG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 2703 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.54, ALogP 5.9, HBA 4, HBD 1, PSA 35.42, QED 0.32
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(OC)c1
InChIKey: SVKBPFJGAMFCQH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 430.57, ALogP 6.62, HBA 3, HBD 0, PSA 17.4, QED 0.26
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)c(OC)c1
InChIKey: QRKWVWPQUBNIGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.59, ALogP 6.63, HBA 4, HBD 0, PSA 26.63, QED 0.24
Compound (SMILES): COc1ccc2c(c1OC)CCC2NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIKey: XXHIDGAREGGPBO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 458.58, ALogP 6.39, HBA 4, HBD 1, PSA 35.42, QED 0.3
Compound (SMILES): COc1ccc2c(c1OC)CC[C@H]2NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIKey: XXHIDGAREGGPBO-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.58, ALogP 6.39, HBA 4, HBD 1, PSA 35.42, QED 0.3
Compound (SMILES): COc1ccc2c(c1OC)CC[C@@H]2NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIKey: XXHIDGAREGGPBO-SANMLTNESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 458.58, ALogP 6.39, HBA 4, HBD 1, PSA 35.42, QED 0.3
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)C1CCc2c1ccc(OC)c2OC
InChIKey: NNWZEUSQZCLVDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.63, ALogP 7.12, HBA 4, HBD 0, PSA 26.63, QED 0.22
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@@H]1CCc2c1ccc(OC)c2OC
InChIKey: NNWZEUSQZCLVDN-MUUNZHRXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 486.63, ALogP 7.12, HBA 4, HBD 0, PSA 26.63, QED 0.22
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCc2c1ccc(OC)c2OC
InChIKey: NNWZEUSQZCLVDN-NDEPHWFRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.63, ALogP 7.12, HBA 4, HBD 0, PSA 26.63, QED 0.22
Compound (SMILES): Cc1ccccc1N(C(=N)N)c1ccccc1C
InChIKey: SERREGHQSNHRJY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 239.32, ALogP 3.34, HBA 1, HBD 2, PSA 53.11, QED 0.62
Compound (SMILES): CC1(C)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: OWIHIJVRYXBFOS-MZFOSPSFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.43, ALogP 4.28, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IRTYMVBGDAJRNN-XLKFOPSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 548.49, ALogP 5.06, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): CCCC1(CCC)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NMVGXFVBCZFKAM-WPUIHRAISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 576.54, ALogP 5.84, HBA 4, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: LLFXNWVWHLQBCF-KXQGRALWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 532.44, ALogP 4.42, HBA 4, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: LLFXNWVWHLQBCF-FUSBHDIZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.44, ALogP 4.42, HBA 4, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: HQXQIUHXDOQUSV-XLKFOPSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 546.47, ALogP 4.81, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: QQOSBFYZJBKRMS-UAKSBLKBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 560.5, ALogP 5.2, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: UVWMOYGSAUBCGS-WPUIHRAISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 574.52, ALogP 5.59, HBA 4, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: ORGYNUKDWVRYBJ-ZQIDGUAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 563.5, ALogP 4.09, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JGNVPNJDZXCHDI-AIUHUKMKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 547.46, ALogP 3.45, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JGNVPNJDZXCHDI-VBANMALSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.46, ALogP 3.45, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: ZULOPCMLZWFEKU-ZLZBJJAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 575.51, ALogP 4.23, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NNZUFCOOBFLHAN-RTWSZVFMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.45, ALogP 3.5, HBA 5, HBD 5, PSA 110.69, QED 0.35
Compound (SMILES): O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: IANLOICXMQVYTP-LOWATZNFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 522.4, ALogP 2.86, HBA 5, HBD 5, PSA 110.69, QED 0.4
Compound (SMILES): O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: IANLOICXMQVYTP-CGGVYCAISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 522.4, ALogP 2.86, HBA 5, HBD 5, PSA 110.69, QED 0.4
Compound (SMILES): O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: UKYBEEZQFSEMPW-LPJWUPNOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.46, ALogP 3.64, HBA 5, HBD 5, PSA 110.69, QED 0.38
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: PWUIEMLRTMSOHZ-ULMOUDMBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 534.46, ALogP 4.67, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)[C@@H]2NC3(CCC3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIKey: FKMCIDBWGHYKHJ-WASNFIJWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 518.42, ALogP 4.03, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)[C@@H]2NC3(CCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIKey: FKMCIDBWGHYKHJ-YHULKKRBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 518.42, ALogP 4.03, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIKey: CQRICESTNDBKIY-KUGUZAOFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 546.47, ALogP 4.81, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: BIDSEXPFIMKDMF-LOLKONATSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 582.46, ALogP 6.12, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): c1cc(-c2cc3nccn3c(N3CCOCC3)n2)c2cc[nH]c2c1
InChIKey: QKPSLPIPQGJOPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 319.37, ALogP 2.71, HBA 5, HBD 1, PSA 58.45, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)cc2nccn12
InChIKey: MEPMUNLPHFTRNW-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 333.4, ALogP 3.1, HBA 5, HBD 1, PSA 58.45, QED 0.61
Compound (SMILES): c1cc(-c2cc3c(ncn3CC3CC3)c(N3CCOCC3)n2)c2cc[nH]c2c1
InChIKey: CSHYMHUHOZSPJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.46, ALogP 3.83, HBA 5, HBD 1, PSA 58.97, QED 0.59
Compound (SMILES): CS(=O)(=O)Cn1cnc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)cc21
InChIKey: RSBOHAFEBOHQLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length Chk1 in HeLa S3 cells assessed as phosphorylation at Ser345 after 4 hrs
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.49, ALogP 2.42, HBA 7, HBD 1, PSA 93.11, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)cc2c1ncn2CS(C)(=O)=O
InChIKey: SDTITDFDVMHDCX-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.51, ALogP 2.81, HBA 7, HBD 1, PSA 93.11, QED 0.54
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2[C@@H](C)S(C)(=O)=O
InChIKey: SSPHMGCXSJLCMP-ZIAGYGMSSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.53, ALogP 2.76, HBA 8, HBD 1, PSA 106, QED 0.52
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2C
InChIKey: VTCHWSGDIXAKIE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 348.41, ALogP 2.74, HBA 6, HBD 1, PSA 71.86, QED 0.6
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2c(F)ncc3[nH]ccc23)cc2c1ncn2C
InChIKey: LYTYLKIUCFTVLF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 366.4, ALogP 2.88, HBA 6, HBD 1, PSA 71.86, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)cc2c1ncn2C
InChIKey: XCOKOJKTXOLUTM-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by dofetilide binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.4, ALogP 2.13, HBA 7, HBD 1, PSA 84.75, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)c1
InChIKey: FYTAJCOXVSKAQF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 394.5, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: HSFGCMJKYHQRQQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to recombinant LIMK1 (330 to 637 residues) (unknown origin) expressed in baculovirus infected insect cells assessed as dissociation constant at 10 uM by isothermal titration calorimetry
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.5, ALogP 4.15, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CJLCYOXEAFXEGB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.51, ALogP 4.04, HBA 4, HBD 1, PSA 90.27, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: IICGNJDSNUEEHR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.97, ALogP 3.58, HBA 9, HBD 1, PSA 83.59, QED 0.42
Compound (SMILES): O=c1c2cnc(Nc3ccccc3)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: LOVNSZMZEXLULX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.82, ALogP 3.83, HBA 7, HBD 1, PSA 77.11, QED 0.51
Compound (SMILES): O=c1c2cnc(Nc3ccc(C4CCCCC4)cc3)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: QGTROLNLDGHKID-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.96, ALogP 5.87, HBA 7, HBD 1, PSA 77.11, QED 0.35
Compound (SMILES): O=c1c2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: WJDVIVAHSHCRQL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.95, ALogP 4.82, HBA 8, HBD 1, PSA 80.35, QED 0.4
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: HLCFJKUJLMXDCF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.98, ALogP 4.63, HBA 8, HBD 1, PSA 80.35, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: BQXGAXHVZLYFLW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.98, ALogP 3.49, HBA 9, HBD 1, PSA 100.66, QED 0.39
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)c2)CC1
InChIKey: XTNHIIWNDNCKKF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.97, ALogP 3.58, HBA 9, HBD 1, PSA 83.59, QED 0.42
Compound (SMILES): O=c1c2cnc(Nc3ccc4c(c3)CCCC4)nc2n2ccnc2n1-c1ccccc1Cl
InChIKey: VCEWFIVEODTAPW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.91, ALogP 4.7, HBA 7, HBD 1, PSA 77.11, QED 0.44
Compound (SMILES): CN1CCc2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2C1
InChIKey: PFAIKAPJSZVPTC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.93, ALogP 3.81, HBA 8, HBD 1, PSA 80.35, QED 0.44
Compound (SMILES): CN1CCCc2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc21
InChIKey: JAFUBIPJLRMFCG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.93, ALogP 4.21, HBA 8, HBD 1, PSA 80.35, QED 0.44
Compound (SMILES): CN1CCCc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc21
InChIKey: FNGLHPVBGGVTRR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.93, ALogP 4.21, HBA 8, HBD 1, PSA 80.35, QED 0.44
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: UGDHRERXJQTXBB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.96, ALogP 4.3, HBA 8, HBD 1, PSA 80.35, QED 0.41
Compound (SMILES): CC(=O)N1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: WJRROINZDMTREW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.97, ALogP 4.22, HBA 8, HBD 1, PSA 97.42, QED 0.39
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
InChIKey: MUKWAQUSFPAUGU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 485.98, ALogP 4.55, HBA 8, HBD 1, PSA 80.35, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: LYCVEVRCMPEROG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 521.41, ALogP 4.23, HBA 9, HBD 1, PSA 83.59, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)cc2)CC1
InChIKey: QUTZVOUNNKGPFD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.96, ALogP 3.72, HBA 9, HBD 1, PSA 83.59, QED 0.4
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: LVWGYVOYZGMKSJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 518.41, ALogP 4.96, HBA 8, HBD 1, PSA 80.35, QED 0.36
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
InChIKey: YFRNHMAIZOCUPR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 501.95, ALogP 4.44, HBA 8, HBD 1, PSA 80.35, QED 0.39
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
InChIKey: FIEFUTLSNLZAGA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 520.42, ALogP 5.2, HBA 8, HBD 1, PSA 80.35, QED 0.35
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
InChIKey: LZNRTNXWTSKNMC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation of Cdk1 after overnight incubation by ELISA PD assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.97, ALogP 4.69, HBA 8, HBD 1, PSA 80.35, QED 0.38
Compound (SMILES): CN1CCC(CNc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: RXIOLPKAVOQIOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: WPMKCHOCXWTADK-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.4, ALogP 3.98, HBA 6, HBD 2, PSA 77.47, QED 0.7
Compound (SMILES): N[C@H]1CCCN(c2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)C1
InChIKey: PHNMDUIFDUSSMV-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 377.37, ALogP 3.22, HBA 6, HBD 1, PSA 68.68, QED 0.76
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: ATMAGFPFVYJWHA-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.38, ALogP 4.01, HBA 6, HBD 2, PSA 71.68, QED 0.7
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: GTLGXHRGQKIRAJ-QUWSVYMGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 406.41, ALogP 4.4, HBA 6, HBD 2, PSA 71.68, QED 0.67
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: FIVIBNBLEJQDQK-WKILWMFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 434.46, ALogP 5.04, HBA 6, HBD 2, PSA 71.68, QED 0.59
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: JOUAHPWBRPLGSY-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.41, ALogP 4.66, HBA 6, HBD 1, PSA 60.68, QED 0.67
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
InChIKey: KMNRCZURSJYSOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.38, ALogP 4.13, HBA 6, HBD 1, PSA 60.68, QED 0.71
Compound (SMILES): O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: IKSRTKYPEDDPBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 440.45, ALogP 3.53, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: DFHQXRLKAFZKPB-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.38, ALogP 4.13, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: ITUYHNBWFITURV-RHDGDCLCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.41, ALogP 4.52, HBA 5, HBD 2, PSA 62.45, QED 0.69
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: FSQNGXYJUMATLF-JCNLHEQBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.46, ALogP 5.16, HBA 5, HBD 2, PSA 62.45, QED 0.61
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: OQJHUFMYQSOHFU-WKILWMFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.41, ALogP 4.78, HBA 5, HBD 1, PSA 51.45, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
InChIKey: ZMNXOHYPVXSUNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.38, ALogP 4.25, HBA 5, HBD 1, PSA 51.45, QED 0.74
Compound (SMILES): O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: OOXWZSFGAUSTMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.45, ALogP 3.65, HBA 6, HBD 1, PSA 76.36, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: QLPGKDRTCLALRP-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.85, ALogP 3.73, HBA 5, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): N[C@H]1CCCN(c2ccn3ncc(-c4cccc(Cl)c4)c3n2)C1
InChIKey: KYMUXYIOLJRDOL-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.82, ALogP 2.98, HBA 5, HBD 1, PSA 59.45, QED 0.79
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: ICMWGEHZAFFUFB-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.83, ALogP 3.77, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: HQBDNWLHCUWEJY-RHDGDCLCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.86, ALogP 4.16, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)[C@H]1CC[C@H](NCc2ncc3c(n2)NC(=O)CO3)CC1
InChIKey: PIVJTBXDGKAQQI-BPUTZDHNSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of potassium channel Kv4.3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.51, ALogP 1.33, HBA 9, HBD 3, PSA 137.05, QED 0.49
Compound (SMILES): COc1cc(CCC(=O)/C=C/CCCNc2c3c(nc4cc(Cl)ccc24)CC2CC(C)=CC3C2)ccc1O
InChIKey: XLIOMHFQNGCWAV-GQCTYLIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 531.1, ALogP 7.55, HBA 5, HBD 2, PSA 71.45, QED 0.16