lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(O)CO)ccc4c23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIKey: YEHLSDJVCGOMHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.54, ALogP 4.26, HBA 6, HBD 4, PSA 134.23, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)c4nccn4n3)C2)cc1
InChIKey: OMPKPNASJNVVGE-AREMUKBSSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 581.73, ALogP 3.61, HBA 9, HBD 3, PSA 119.79, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1
InChIKey: JHEYXJCAFLTKDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 576.66, ALogP 4.63, HBA 9, HBD 2, PSA 116.99, QED 0.29
Compound (SMILES): Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ncc(N)n2n1
InChIKey: HTQVYWSEZZAGEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 591.68, ALogP 4.22, HBA 10, HBD 3, PSA 143.01, QED 0.25
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)O)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: FKAXISSURUVAIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.44, ALogP 5.36, HBA 5, HBD 3, PSA 114.12, QED 0.35
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1ccccc1)C1CC1
InChIKey: NKGRDHPQDZNUFI-IEBWSBKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 2.93, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): O=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: KNEXTBGOUQBYBS-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 497.63, ALogP 2.33, HBA 7, HBD 3, PSA 123.32, QED 0.46
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1cc3ccccc3[nH]1)CCNC2
InChIKey: AQKLFGIBGSGUHR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 311.41, ALogP 3.5, HBA 3, HBD 3, PSA 56.92, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: MLIFQDQYCJICEY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 371.53, ALogP 4.66, HBA 5, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C1CC1
InChIKey: VTNMCGVZASATCS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.49, ALogP 4.02, HBA 5, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: VAEMXEJCEKAAHC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 419.58, ALogP 5.24, HBA 5, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): COC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: QYQDMJUWMQNXIE-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.45, ALogP 3.85, HBA 6, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)C(F)F)c2-c2nc3ccccc3s2)C1
InChIKey: VPTSFXDCXJGRBR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.51, ALogP 4.99, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)C3CCCCC3)c2-c2nc3ccccc3s2)C1
InChIKey: CSWIFIAYQBCLTD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.65, ALogP 6.31, HBA 5, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: PMKDGZXQRNQBOV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 413.61, ALogP 5.92, HBA 5, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): c1ccc2sc(-c3csc4c3CCNC4)nc2c1
InChIKey: RQZMMGGDXZSKFJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.4, ALogP 3.67, HBA 4, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): COC(=O)c1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: IMVLURNFWINTCQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 330.43, ALogP 3.46, HBA 6, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C(O)c1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: FIGKGRNRQOHSSP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 316.41, ALogP 3.37, HBA 5, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Cc1nnc(-c2sc3c(c2-c2nc4ccccc4s2)CCNC3)o1
InChIKey: BECQRLMCLMVFDV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 354.46, ALogP 4.03, HBA 7, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): Cc1noc(-c2sc3c(c2-c2nc4ccccc4s2)CCNC3)n1
InChIKey: UECGHYBELYFYOT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 354.46, ALogP 4.03, HBA 7, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): Cc1nnc(Nc2sc3c(c2-c2nc4ccccc4s2)CCNC3)o1
InChIKey: VLQPZZDLOJGSEB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.48, ALogP 4.11, HBA 8, HBD 2, PSA 75.87, QED 0.57
Compound (SMILES): Cc1noc(Nc2sc3c(c2-c2nc4ccccc4s2)CCNC3)n1
InChIKey: OBXDHWWDPRSHHR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 369.48, ALogP 4.11, HBA 8, HBD 2, PSA 75.87, QED 0.57
Compound (SMILES): CC(=O)Nc1sc2cnccc2c1-c1nc2ccccc2s1
InChIKey: QPAHBLHUQFUXIC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 325.42, ALogP 4.53, HBA 5, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(COC(C)(C)C(=O)O)nn3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: YSFNQHFBBNZOQK-AOYPEHQESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 567.04, ALogP 5.37, HBA 9, HBD 1, PSA 109.86, QED 0.27
Compound (SMILES): CCC(CC)(OCc1cn(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)nn1)C(=O)O
InChIKey: SDMYGSZPJKTJBU-IXCJQBJRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 595.1, ALogP 6.15, HBA 9, HBD 1, PSA 109.86, QED 0.21
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3ccc(CC(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: GCNKOZIXSSFTIQ-ZEQKJWHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.97, ALogP 5.22, HBA 7, HBD 1, PSA 87.74, QED 0.35
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nccc3CC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: LKWDPZUZTDDIOH-ZEQKJWHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 507.97, ALogP 5.22, HBA 7, HBD 1, PSA 87.74, QED 0.35
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)cn3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: KQPAHIXBOYTCDC-ISKFKSNPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 493.95, ALogP 5.29, HBA 7, HBD 1, PSA 87.74, QED 0.38
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(CC(=O)O)cn3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: WPAURHCVDBQFQU-ZEQKJWHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 507.97, ALogP 5.22, HBA 7, HBD 1, PSA 87.74, QED 0.35
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nnc(C(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: QFQHSGNVUBYMSV-TZIWHRDSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.92, ALogP 4.08, HBA 9, HBD 1, PSA 113.52, QED 0.41
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nnc(CC(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: PCCZFLWFNGMONN-HYBUGGRVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.95, ALogP 4.01, HBA 9, HBD 1, PSA 113.52, QED 0.38
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nnnc3CC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: ADHKREVPZMRTOY-HYBUGGRVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.95, ALogP 4.01, HBA 9, HBD 1, PSA 113.52, QED 0.38
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nnc(CCC(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: SUYKTPVIXSBWLB-PXDATVDWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 523.98, ALogP 4.4, HBA 9, HBD 1, PSA 113.52, QED 0.34
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nnc(C(C)(C)C(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: DPUFYRLHXKDAMT-FYYLOGMGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538, ALogP 4.75, HBA 9, HBD 1, PSA 113.52, QED 0.34
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nnc(C4(C(=O)O)CC4)n3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: HHDMKDNLKZRQJA-FYYLOGMGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 535.99, ALogP 4.5, HBA 9, HBD 1, PSA 113.52, QED 0.35
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nnc(COC(C)(C)C(=O)O)n3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: AOKGZIBSTKKHRB-RCZVLFRGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 568.03, ALogP 4.77, HBA 10, HBD 1, PSA 122.75, QED 0.29
Compound (SMILES): CCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C1=O
InChIKey: KQXTUMIUQMDJET-ZSOIEALJSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 mediated [3H]-2-DG uptake in human LNCAP cells after 30 mins by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.4, ALogP 4.88, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: CYKYBWRSLLXBOW-VTBMCCKRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.5, ALogP 3.57, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CCl)CC[C@@H]12
InChIKey: JXGFGNDGQLRGPL-VTBMCCKRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 352.95, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]12
InChIKey: YBCCBWKFKREPNU-VTBMCCKRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.4, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YJDYCULVYZDESB-HKQXQEGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 274.45, ALogP 4.99, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-YUUPMBNKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC(=O)[C@@H]12
InChIKey: XWYBFXIUISNTQG-KMNUWYNSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.48, ALogP 2.75, HBA 4, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: UPTAPIKFKZGAGM-NWIHUDFTSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.5, ALogP 2.68, HBA 4, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: AYEXSTRNLGYBSQ-HCMGWXKDSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 348.48, ALogP 2.89, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CCCN(CCF)C1
InChIKey: CUDNVNAJWGYIIW-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by fluorescence-based electrophoretic mobility-shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.38, ALogP 5.34, HBA 6, HBD 1, PSA 59.51, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2O)cc1
InChIKey: BNMBFSLUGQGTDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.48, ALogP 4.51, HBA 4, HBD 3, PSA 79.18, QED 0.63
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: TYIKAUOHOWYRCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.66, ALogP 5.22, HBA 8, HBD 2, PSA 106.43, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(N3CCCCC3)n2)cc1
InChIKey: YOAAKPQMQGYPAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.68, ALogP 6.37, HBA 7, HBD 2, PSA 97.2, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(Cl)n2)cc1
InChIKey: SQYLNCWFANKRIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491, ALogP 6.04, HBA 6, HBD 2, PSA 93.96, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: DJFIZZMNUGAPBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.65, ALogP 5.36, HBA 8, HBD 2, PSA 106.43, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(Cl)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: ANTIVMQUMZJFAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 576.1, ALogP 5.87, HBA 8, HBD 2, PSA 106.43, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: FRTHWPAAADBBJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.68, ALogP 5.53, HBA 8, HBD 2, PSA 106.43, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C(F)(F)F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: UDPBREYBMUZYPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 609.65, ALogP 6.24, HBA 8, HBD 2, PSA 106.43, QED 0.26
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(F)c2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: UIGMTBMOYNSGDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.64, ALogP 5.5, HBA 8, HBD 2, PSA 106.43, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(Cl)c2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: ZREDYLRDEGUCSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.09, ALogP 6.01, HBA 8, HBD 2, PSA 106.43, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(C)c2Oc2ccnc(N3CCOCC3)n2)cc1
InChIKey: TYWBWBCDPPMEIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 573.67, ALogP 5.67, HBA 8, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3Cl)ccnc2n(CC(C)C)c1=O
InChIKey: OBMMCRFWWSDOHI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.26, ALogP 4.73, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3Cl)ccnc2n(C(C)C(C)C)c1=O
InChIKey: GRIJIMUUOAEPSF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.29, ALogP 5.29, HBA 4, HBD 0, PSA 47.78, QED 0.62
Compound (SMILES): CCCC(C)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIKey: SFEJCKYMUDUXBH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.29, ALogP 5.43, HBA 4, HBD 0, PSA 47.78, QED 0.61
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIKey: RMWAWFQZNQXANZ-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 388.3, ALogP 5.43, HBA 4, HBD 0, PSA 47.78, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1Cl)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIKey: WVSKHPCDRYCNDK-SKVJQKLOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 535.06, ALogP 5.94, HBA 3, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIKey: DVYBRPLQGQOYSM-SKVJQKLOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 545.62, ALogP 5.2, HBA 5, HBD 2, PSA 107.82, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIKey: QNOTUWLYCQMBHP-GTNKKZTPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 530.64, ALogP 5.3, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): CC(C)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIKey: YDCIEGOZQVNQNV-WUNLWTINSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.7, ALogP 6.41, HBA 3, HBD 2, PSA 64.68, QED 0.38
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: JWNJPLOAHTVNPH-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.52, ALogP 3.82, HBA 7, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2CC)cc1
InChIKey: POPYAPHNIRCYMJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 4.64, HBA 8, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: ORPIJQUKJUZRPA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.54, ALogP 3.82, HBA 8, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)c1
InChIKey: OUGATYDRTRRXPN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.54, ALogP 3.82, HBA 8, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIKey: WSHWKOZXXYBYCF-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 425.51, ALogP 3.43, HBA 8, HBD 2, PSA 98.14, QED 0.4
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIKey: JHHVNLCFGIWCNQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.6, ALogP 4.6, HBA 8, HBD 2, PSA 98.14, QED 0.35
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: JCEDPFZRHOVIPA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.49, ALogP 3.34, HBA 7, HBD 3, PSA 109.14, QED 0.46
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)NC)cc1
InChIKey: PNFREISXAPUVFO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 3, HBA 7, HBD 3, PSA 100.94, QED 0.46
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIKey: HXWODBIVTGXTOT-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.56, ALogP 3.34, HBA 7, HBD 2, PSA 92.15, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: CQKGTOSPJBZTIH-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.56, ALogP 3.39, HBA 7, HBD 3, PSA 100.94, QED 0.42
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccccc1
InChIKey: MZULLCBKLHDMEM-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 3.64, HBA 6, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIKey: FYORWZLSSDRCRA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.92, ALogP 4.29, HBA 6, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: BMMMHFMFWUJTDR-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 3.65, HBA 7, HBD 2, PSA 81.07, QED 0.54
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIKey: CPHAXASSDXNLTO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 3.04, HBA 8, HBD 2, PSA 105.98, QED 0.49
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C#N)cc1
InChIKey: SUCVZPXTCSDLIZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.49, ALogP 3.51, HBA 7, HBD 2, PSA 95.63, QED 0.57
Compound (SMILES): CCn1nnc(-c2ccc(NC(=O)CSc3nnc(CNc4ccccc4)n3CC)cc2)n1
InChIKey: BJSCINZXQVENOL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.57, ALogP 3.31, HBA 10, HBD 2, PSA 115.44, QED 0.34
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1
InChIKey: OIVCSYOTXIVUOJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.52, ALogP 3.84, HBA 7, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): CCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: TZBLNDUAZKGOLI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.54, ALogP 4.23, HBA 7, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): CCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: QSCONUGUXZOCTK-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.57, ALogP 4.62, HBA 7, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: HAGYQNQHKVOWBW-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.59, ALogP 4.87, HBA 7, HBD 2, PSA 88.91, QED 0.25
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)c1ccccc1O)CCC2(C)C
InChIKey: QWRVFPVDZOIIBN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 430.46, ALogP 5.31, HBA 6, HBD 1, PSA 93.81, QED 0.44
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)c1cccc(O)c1)CCC2(C)C
InChIKey: NMKSUIQWGPATJR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.46, ALogP 5.31, HBA 6, HBD 1, PSA 93.81, QED 0.44
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)c1ccc(O)cc1)CCC2(C)C
InChIKey: MUNCXACQSGLKIZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 430.46, ALogP 5.31, HBA 6, HBD 1, PSA 93.81, QED 0.44
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: JZCULFYPORSPJU-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 226.24, ALogP 1.16, HBA 2, HBD 4, PSA 80.77, QED 0.55
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: ZSENANRQFIMKNZ-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 28333 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: YTYPKXGCVRKLLN-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 11333 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: ATKUMLMUBZNHEI-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 25333 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: LWVFMDTWYOYNOZ-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): COc1cc(C(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: VLPAROWWHSRGPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.6, ALogP 4.06, HBA 4, HBD 3, PSA 68.54, QED 0.57
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of N-terminal polyhistidine-tagged human NSD2 expressed in baculovirus infected insect cell using SAM as substrate preincubated for 20 mins followed by substrate addition measured after 1 hrs by hotspot assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIKey: YHEXAKAGVVNHRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.89, ALogP 5.81, HBA 4, HBD 1, PSA 39.08, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIKey: QZVVDOSLNRIFFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.34, ALogP 5.92, HBA 4, HBD 1, PSA 39.08, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(C)cc2)cc1
InChIKey: ZGSZMPDOCVMVPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.47, ALogP 5.47, HBA 4, HBD 1, PSA 39.08, QED 0.49
Compound (SMILES): NC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: TVJKETGEPHVIPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.35, ALogP -0.3, HBA 9, HBD 2, PSA 137.55, QED 0.66
Compound (SMILES): CN(C)CCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: RNUXAEBDOWISMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.47, ALogP -0.1, HBA 10, HBD 2, PSA 126.8, QED 0.57
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: SFSPGHQPOKAPPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 425.5, ALogP 0.29, HBA 10, HBD 2, PSA 126.8, QED 0.51
Compound (SMILES): COCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: IVKKCJGVURSPCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.43, ALogP -0.02, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: RNCBJNZKIJGDKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.45, ALogP 0.37, HBA 10, HBD 2, PSA 132.79, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)N[C@H]4CC[C@H](O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: AVMVQHVGIPSGDM-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.49, ALogP 0.64, HBA 10, HBD 3, PSA 143.79, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)NCCN4CCOCC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: YRCSAIYINRCQAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.51, ALogP -0.33, HBA 11, HBD 2, PSA 136.03, QED 0.51
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)NC4CCOCC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: BTFDKNWRSWJHKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 424.47, ALogP 0.51, HBA 10, HBD 2, PSA 132.79, QED 0.61
Compound (SMILES): COCCNC(=O)c1cn2c(Cl)c(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: XHUPVZYEIQWEGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.87, ALogP 0.63, HBA 10, HBD 2, PSA 132.79, QED 0.54
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIKey: PXFLHKVXISJBOA-UHFFFAOYSA-N
Target: Endochitinase B1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873X9
Assay: Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.43, ALogP -1.34, HBA 12, HBD 0, PSA 123.64, QED 0.37
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIKey: YJGXPSISVGOKLP-UHFFFAOYSA-N
Target: Endochitinase B1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873X9
Assay: Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.45, ALogP -0.95, HBA 12, HBD 0, PSA 123.64, QED 0.36
Compound (SMILES): CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: KLSIFOJPWJBRFH-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1-mediated protein synthesis in human BJAB cells assessed as inhibition of [35S]Met incorporation after 1 hr by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.54, ALogP 2.64, HBA 8, HBD 3, PSA 115.71, QED 0.42