lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: WVFMTLDGGMJLRJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.33, ALogP 2.84, HBA 6, HBD 2, PSA 108.37, QED 0.63
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: YOVHASIUBJELBK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.33, ALogP 2.84, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIKey: CPOMCEOZAYIXGC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.33, ALogP 2.7, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIKey: YSJSAAFPCKSQPI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.36, ALogP 3.09, HBA 6, HBD 2, PSA 108.37, QED 0.79
Compound (SMILES): CCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: AKOYFNWBMAZNJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.38, ALogP 3.62, HBA 6, HBD 2, PSA 108.37, QED 0.56
Compound (SMILES): CCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: HQDYIVCPYKGHLU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.41, ALogP 4.01, HBA 6, HBD 2, PSA 108.37, QED 0.52
Compound (SMILES): CCCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: UCDYSWGKNABVIX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.44, ALogP 4.41, HBA 6, HBD 2, PSA 108.37, QED 0.47
Compound (SMILES): Cc1ccc(Cc2ccc(-c3nc(C)c(C(=O)O)n3O)cc2C#N)cc1
InChIKey: LJIPOLLGPTVLSH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.37, ALogP 3.56, HBA 5, HBD 2, PSA 99.14, QED 0.7
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N
InChIKey: FTWAWGTVYSYJEA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.36, ALogP 2.66, HBA 6, HBD 1, PSA 97.37, QED 0.87
Compound (SMILES): COn1c(-c2ccc(OCCC(C)C)c(C#N)c2)nc(C)c1C(=O)O
InChIKey: KQHYRQUFRSUMQL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.38, ALogP 2.91, HBA 6, HBD 1, PSA 97.37, QED 0.83
Compound (SMILES): CCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N
InChIKey: QIRNLXPDZULZBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 1, PSA 97.37, QED 0.69
Compound (SMILES): COn1c(-c2ccc(Cc3ccc(C)cc3)c(C#N)c2)nc(C)c1C(=O)O
InChIKey: FVCJQAMCPONKHJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.4, ALogP 3.39, HBA 5, HBD 1, PSA 88.14, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)cn23)cc1
InChIKey: ZQHZUCKLIIKKQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 426.52, ALogP 3.48, HBA 6, HBD 0, PSA 85.58, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(S(C)(=O)=O)c4)cc23)cc1
InChIKey: GIVLVIYPKNLOMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 426.52, ALogP 3.48, HBA 6, HBD 0, PSA 85.58, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)cc23)cc1
InChIKey: BQDDSWFSIPPWHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.56, ALogP 4.01, HBA 6, HBD 0, PSA 85.58, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nc23)cc1
InChIKey: WVNMVHPPTLOMRA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.55, ALogP 3.4, HBA 7, HBD 0, PSA 98.47, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H](O)C2=C(COC(=O)CCc3ccccc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2
InChIKey: IJCSBVKICXGVLH-YXSYJHIXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.48, ALogP 2.56, HBA 7, HBD 2, PSA 102.29, QED 0.7
Compound (SMILES): C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O
InChIKey: SXWMMXLLUPPRDM-MJEOIREYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.52, ALogP 3.41, HBA 8, HBD 1, PSA 108.36, QED 0.38
Compound (SMILES): C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](OC)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O
InChIKey: SIFJILBMCXMOIY-PWYNCQELSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.55, ALogP 4.06, HBA 8, HBD 0, PSA 97.36, QED 0.32
Compound (SMILES): c1cnc2[nH]ccc2n1
InChIKey: HFTVJMFWJUFBNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 343000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 119.13, ALogP 0.96, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Brc1cnc2[nH]ccc2n1
InChIKey: KTKMLXBEBKGQGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 319000 nM (pChEMBL 3.5)
Descriptors: MW 198.02, ALogP 1.72, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Brc1c[nH]c2nccnc12
InChIKey: BIVCAYYYCIWBLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 198.02, ALogP 1.72, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Brc1cnc2[nH]cc(I)c2n1
InChIKey: ULGMTONBTOMHOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 125000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 323.92, ALogP 2.33, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): c1ccc(-c2cnc3[nH]ccc3n2)cc1
InChIKey: CJWWFVHWLZRXDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]ccc3n2)c1
InChIKey: ZZNSCYGQYDALOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): Oc1cccc(-c2cnc3[nH]ccc3n2)c1
InChIKey: CIPWNJAUZQQQOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 211.22, ALogP 2.33, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): NC(=O)c1ccc(-c2cnc3[nH]ccc3n2)cc1
InChIKey: RVJBPXXYHPBGTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc3[nH]ccc3n2)cc1
InChIKey: RUZAAPFWOFOZCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Fc1ccc(-c2cnc3[nH]ccc3n2)cc1
InChIKey: MNSYZTKWNBUEHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Oc1ccc(-c2cnc3[nH]ccc3n2)cc1
InChIKey: OPCDTRLJCLTNPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 211.22, ALogP 2.33, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): c1cc(-c2cnc3[nH]ccc3n2)ccn1
InChIKey: LFONGVZCHQOLMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Fc1cc(-c2cnc3[nH]ccc3n2)ccn1
InChIKey: GOKFFSGPFUHTHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 214.2, ALogP 2.16, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: ZNKMQXPRSHHXBQ-QKDODKLFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate addition measured by continuous fluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.68, ALogP 1.44, HBA 6, HBD 6, PSA 182.43, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1
InChIKey: KISLFRKSBCYWLR-KCHLEUMXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate addition measured by continuous fluorometric analysis
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 586.69, ALogP 1.94, HBA 6, HBD 6, PSA 185.51, QED 0.15
Compound (SMILES): N=C(N)Nc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)c1
InChIKey: YOGVCPCMTFZHRO-GSDHBNRESA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate addition measured by continuous fluorometric analysis
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 586.7, ALogP 1.29, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): N=C(N)c1cccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)c1
InChIKey: QKEFKWHTFPMDGY-YCVJPRETSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated with protein for 15 mins followed by boc-Val-Pro-Arg-AMC substrate addition measured after 10 mins by continuous fluorometric analysis
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 599.74, ALogP 1.59, HBA 6, HBD 7, PSA 206.28, QED 0.07
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-GNTOHDJUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CC1(C)C2C(=O)N(c3ccc(NC(=O)c4ccccn4)cc3Cl)C(=O)C21
InChIKey: CEQFGBDWPIJQAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.81, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): COC1=CC(O)C2C(=O)O[C@@H](C)CC3CC(=O)[C@@H](O)[C@H](C/C=C/C2=C1)O3
InChIKey: KIBJDJJXGWIFNI-AEHVWFIESA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.39, ALogP 0.8, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: XNAZTHURLSEPRP-HXWVIUDNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 610.82, ALogP 2.77, HBA 8, HBD 4, PSA 159.77, QED 0.15
Compound (SMILES): CCCCCCCCSSCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: OCGWCWUUXSMEJO-DDZCXSQBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 628.9, ALogP 3.89, HBA 8, HBD 4, PSA 142.7, QED 0.1
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIKey: HRJQEJQMZLHBPO-SYWNZNGQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 626.78, ALogP 2.5, HBA 10, HBD 3, PSA 161.38, QED 0.23
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2cn(C)cn2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIKey: GZYIORBXSPEZLZ-HOJQFYOHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 630.77, ALogP 1.23, HBA 12, HBD 3, PSA 179.2, QED 0.22
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIKey: DUPQULMXUXUNRR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP 2.42, HBA 4, HBD 1, PSA 88.89, QED 0.59
Compound (SMILES): Nc1ccccc1Cc1n[nH]c(=O)c2ccccc12
InChIKey: PJBBZWKKSCFNFZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintillation counting assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 251.29, ALogP 2.1, HBA 3, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): Cc1cccc(C)c1Cc1n[nH]c(=O)c2ccccc12
InChIKey: YXQVZANAZNYFNM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintillation counting assay
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 264.33, ALogP 3.13, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): O=c1[nH]nc(Cc2c(Cl)cccc2Cl)c2ccccc12
InChIKey: DLWWYYGFYVWRIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintillation counting assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.16, ALogP 3.82, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): O=c1[nH]nc(Cc2c(Cl)ccc(Cl)c2Cl)c2ccccc12
InChIKey: NPOQEKKLANXSEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintillation counting assay
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 339.61, ALogP 4.47, HBA 2, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N
InChIKey: BJQZFRDIRCAVNS-PHDIDXHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 158.2, ALogP 0.03, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-SCLLHFNJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 172.23, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CNC(=S)N1CCC(N(C)C)C1
InChIKey: ZTBUYKIYFWVHAM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CCNC(=S)N1CCC(N(C)C)C1
InChIKey: OGAIUARROOVRDW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 201.34, ALogP 0.52, HBA 2, HBD 1, PSA 18.51, QED 0.66
Compound (SMILES): CN1CCN(C(=O)N(C)C)CC1
InChIKey: OUVVCIBIGUCHRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 171.24, ALogP -0.08, HBA 2, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CNC(=S)N1CCN(C)CC1
InChIKey: VFIQPHIYQWWLGJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 173.28, ALogP -0.26, HBA 2, HBD 1, PSA 18.51, QED 0.51
Compound (SMILES): CCNC(=S)N1CCN(C)CC1
InChIKey: IKFGASOKNGAZHX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CN1CCCN(C(=O)N(C)C)CC1
InChIKey: MKYMXDDUIISFBA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 185.27, ALogP 0.31, HBA 2, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CN(C)C(=O)N1CCCNCC1
InChIKey: JSFINTBEXKFGPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)c1
InChIKey: XOLQJGVNGIZVGW-ZGBFETHSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Enzyme Assay: BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 100 μl fresh medium was added with various concentrations of compounds into each well, while the medium here was free of FBS.3. After the cells were treated with compounds for 72 hours, 20 μl MTT (5 mg/ml) was added into each well, and then the assay plate was incubated at 37° C. for 4 more hours.4. The assay plate was centrifuged at 800 g for 10 min. The medium was aspirated, 150 μl DMSO was added into each well. The plate was gently shaken for 10 min.5. The absorbance at 570 nm was measured on the plate reader.6. IR %=(WC−WT)/WC×100%.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.53, ALogP 3.58, HBA 7, HBD 2, PSA 88.61, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIKey: NAVGIMRWOWYNEP-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Luminescence Kinase Assay: The assay was performed using Kinase-Glo Plus luminescence kinase assay kit (Promega). The compounds were diluted in 10% DMSO and 5 μl of the dilution was added to a 50 μl reaction so that the final concentration of DMSO is 1% in all of reactions. All of the enzymatic reactions were conducted at 30° C. for 25 minutes. The 50 μl reaction mixture contains 40 mM Tris, pH 7.4, 10 mM MgCl2, 0.1 mg/ml BSA, 1 mM DTT, 0.2 mg/ml Poly (Glu, Tyr) substrate, 10 μM ATP and EGFR (Table 2.3.1). After the enzymatic reaction, 50 μl of Kinase-Glo Plus Luminescence kinase assay solution (Promega) was added to each reaction and incubate the plate for 5 minutes at room temperature. Luminescence signal was measured using a BioTek Synergy 2 microplate reader. EGFR activity assays were performed in duplicate at each concentration.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.54, ALogP 4.34, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3cccc(CCc4ccncc4)c3)ccc2[nH]1
InChIKey: LXLOKEPIZACOOX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by luminescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 422.47, ALogP 2.2, HBA 5, HBD 3, PSA 124.78, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIKey: BSFUHMDTDNBQOX-XLKFXECMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: UEXRLLQHLQCPLR-AMIZOPFISA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: WBQDVZMETQWVQD-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of MTHFD2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.38, ALogP -0.37, HBA 8, HBD 8, PSA 242.62, QED 0.27
Compound (SMILES): CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YJSPSLIZUIOLBQ-YHDXOSERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 4.5, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YJSPSLIZUIOLBQ-MYGUGTDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 4.5, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PSXFNRVJRFXGLI-RXSHMUQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 446.54, ALogP 4.11, HBA 7, HBD 0, PSA 92.04, QED 0.63
Compound (SMILES): CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PSXFNRVJRFXGLI-ODPOYXBCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.54, ALogP 4.11, HBA 7, HBD 0, PSA 92.04, QED 0.63
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-DJZJEIQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-KKQDUSGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): C=CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XKFMTFBISBVELP-MYGUGTDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 458.55, ALogP 4.28, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): C=CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XKFMTFBISBVELP-YHDXOSERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.55, ALogP 4.28, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): COC[C@@]1(CCCCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZKIYNWJCXRAJTI-IWIVTERYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.52, ALogP 5.7, HBA 7, HBD 0, PSA 92.04, QED 0.15
Compound (SMILES): COC[C@@]1(CCCCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZKIYNWJCXRAJTI-QASJVYOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.52, ALogP 5.7, HBA 7, HBD 0, PSA 92.04, QED 0.15
Compound (SMILES): COC[C@@]1(CCOCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WWRIVEXNBFLAKY-XDOJKHARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 616.49, ALogP 4.54, HBA 8, HBD 0, PSA 101.27, QED 0.17
Compound (SMILES): COC[C@@]1(CCOCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WWRIVEXNBFLAKY-ARIUPOJHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 616.49, ALogP 4.54, HBA 8, HBD 0, PSA 101.27, QED 0.17
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCCc2ccccc21
InChIKey: GVIXTTYIECEGAU-IVVJPBLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD by fluorescence quenching method
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.42, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C2CC2)=C1C(C)C
InChIKey: FHOBBJDFMVSLRC-FKXLRVRBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD by fluorescence quenching method
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 326.48, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(c2ccccc2)=C1C(C)C
InChIKey: OGPCAFPMTHWNOM-NUXCVKLASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD by fluorescence quenching method
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.51, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: RKHCRJYMCBKZCB-JYIUJBHISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD by fluorescence quenching method
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C2CC2)=C1CCC(C)C
InChIKey: SCCVQQDOUFNKGM-RBEOCVBDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD by fluorescence quenching method
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.53, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C(C)C)=C1CCC(C)C
InChIKey: FMJPOOLCNCUSEB-QBSSGBIUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual luciferase reporter assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.55, ALogP 7.02, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(c2ccccc2)=C1CCC(C)C
InChIKey: VJBLGOPDTIBPFN-JNRBUOIVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual luciferase reporter assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.57, ALogP 7.52, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C)=O
InChIKey: UGBCZZNACLWSLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 265.7, ALogP 3.2, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CC
InChIKey: GSNZUNBRNPCWHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 279.72, ALogP 3.59, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: FFIVDIXESPKPHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 293.75, ALogP 3.98, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C
InChIKey: UMWSDKOJAYNGGO-AWEZNQCLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.91, ALogP 6.03, HBA 3, HBD 1, PSA 59.16, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@H](C)CCCC(C)C
InChIKey: UMWSDKOJAYNGGO-CQSZACIVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.91, ALogP 6.03, HBA 3, HBD 1, PSA 59.16, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: PSKMOOKNGJDWOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 405.97, ALogP 7.1, HBA 3, HBD 1, PSA 59.16, QED 0.22
Compound (SMILES): CCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: YOLMHIKDOYMMON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.91, ALogP 6.32, HBA 3, HBD 1, PSA 59.16, QED 0.28
Compound (SMILES): CCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: YGSYMWIQNZAMGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 349.86, ALogP 5.54, HBA 3, HBD 1, PSA 59.16, QED 0.37
Compound (SMILES): CCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: URYYYAISYDBUJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.8, ALogP 4.76, HBA 3, HBD 1, PSA 59.16, QED 0.45
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccccc1
InChIKey: ZQNBHYDBPAABPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.79, ALogP 4.42, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(C)cc1
InChIKey: SYNYWWQQBCCCKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.82, ALogP 4.73, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(Cl)cc1
InChIKey: KOIGYDIVHPNTRE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.24, ALogP 5.08, HBA 3, HBD 1, PSA 59.16, QED 0.5