lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: WBHDMKZEFCLSRV-XWEVEMRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 526.76, ALogP 6.32, HBA 4, HBD 2, PSA 98.49, QED 0.41
Compound (SMILES): CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1O
InChIKey: SWLGFCRAFOKHQK-QFIPXVFZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 10 mins before addition of 1.7 mM L-tyrosine measured after 20 mins by spectrophotometric method
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](OCCc2ccc(O)cc2)O[C@@H]1CO
InChIKey: TXTPNFUSMTWSFE-JCJVHILYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 594.57, ALogP -1.11, HBA 14, HBD 8, PSA 225.06, QED 0.09
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: NSDMGXRVIBQWAN-FQMHKDNFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 610.57, ALogP -1.4, HBA 15, HBD 9, PSA 245.29, QED 0.08
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIKey: YWKLZOGFDAIZCI-FQMHKDNFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 610.57, ALogP -1.4, HBA 15, HBD 9, PSA 245.29, QED 0.08
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(O)c1OC
InChIKey: YTYFGDJADQYGLC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(=O)NS(=O)(=O)C(F)(F)F)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: WAYRKSNQTDOQAT-XWEVEMRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 658.82, ALogP 6.8, HBA 6, HBD 2, PSA 118.64, QED 0.32
Compound (SMILES): CC1(C)NC(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OXEJYJIHFPSCHI-LPXJIFNVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 497.72, ALogP 5.26, HBA 3, HBD 3, PSA 101.29, QED 0.46
Compound (SMILES): CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AUQXBLHDEASREV-GJIZTULQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 512.74, ALogP 5.68, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: HOKWINYUFDACLI-UOEOWSRYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 568.76, ALogP 5.51, HBA 6, HBD 3, PSA 140.31, QED 0.44
Compound (SMILES): CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6noc(=O)[nH]6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZBWAJSRMNVFHIR-OAFQVGTHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 583.77, ALogP 5.94, HBA 7, HBD 2, PSA 125.73, QED 0.33
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CRAONNOIYRTRDB-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.73, ALogP 5.75, HBA 3, HBD 3, PSA 92.42, QED 0.44
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OMQVRVGFRSPQIZ-LPXJIFNVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.71, ALogP 5.96, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): CC1=C(Sc2cccc(C(F)(F)F)c2)C(COCCO)C(=O)NC1=O
InChIKey: PRHGIYDCDMLXHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 375.37, ALogP 2.35, HBA 5, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC1=C(Sc2cccc(F)c2)C(COCCO)C(=O)NC1=O
InChIKey: SSFUYPBGOTXADP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 325.36, ALogP 1.47, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC1=C(Sc2cccc(Cl)c2)C(COCCO)C(=O)NC1=O
InChIKey: RGRSOJUFXZMIHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 341.82, ALogP 1.99, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC1=C(Sc2cccc(Br)c2)C(COCCO)C(=O)NC1=O
InChIKey: ZLFJCZVDOSFNSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 386.27, ALogP 2.1, HBA 5, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CC1=C(Sc2cccc(I)c2)C(COCCO)C(=O)NC1=O
InChIKey: MKHQMHQQWORQTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.27, ALogP 1.94, HBA 5, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CC1=C(Sc2cccc([N+](=O)[O-])c2)C(COCCO)C(=O)NC1=O
InChIKey: YMZRHLSISUIVFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 352.37, ALogP 1.24, HBA 7, HBD 2, PSA 118.77, QED 0.33
Compound (SMILES): CC1=C(Sc2cccc(O)c2)C(COCCO)C(=O)NC1=O
InChIKey: KPACNXQOCFGJKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 323.37, ALogP 1.04, HBA 6, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): COc1cccc(SC2=C(C)C(=O)NC(=O)C2COCCO)c1
InChIKey: WCEILCDOSWQPTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.4, ALogP 1.34, HBA 6, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): CC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=O)NC1=O
InChIKey: XHNLVFGRVFKGSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.43, ALogP 1.95, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC1=C(Sc2cc(Cl)cc(Cl)c2)C(COCCO)C(=O)NC1=O
InChIKey: FWLIJFLHZVSBOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.26, ALogP 2.64, HBA 5, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC(C)C1=C(Sc2ccccc2)C(COCCO)C(=O)NC1=O
InChIKey: WFJSRRPSTPATRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 335.43, ALogP 1.97, HBA 5, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CCC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=O)NC1=O
InChIKey: SEJVZZWRFRVERW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.45, ALogP 2.34, HBA 5, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Cc1cc(C)cc(SC2=C(C(C)C)C(=O)NC(=O)C2COCCO)c1
InChIKey: VNZUEWWSRMNKNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 363.48, ALogP 2.59, HBA 5, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CC1=C(Sc2ccccc2)C(COCc2ccccc2)C(=O)NC1=O
InChIKey: IBGMUXKZVYLFNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.44, ALogP 3.54, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCOCC1C(=O)NC(=O)C(CC)=C1Sc1ccccc1
InChIKey: YOJGOAXHKTYAID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.4, ALogP 2.75, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCOCC1C(=S)NC(=O)C(CC)=C1Sc1ccccc1
InChIKey: GHGFQPPEOJUMBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 321.47, ALogP 3.55, HBA 4, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOCC1C(=O)NC(=O)C(CC)=C1Sc1cc(C)cc(C)c1
InChIKey: RJKTZBKYFVITFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.45, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCOCC1C(=S)NC(=O)C(CC)=C1Sc1cc(C)cc(C)c1
InChIKey: SJKQWHHUTCXHMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.52, ALogP 4.17, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCC1=C(Sc2ccccc2)C(COC2CCCCC2)C(=S)NC1=O
InChIKey: JNFNMQBALJOJKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.56, ALogP 4.87, HBA 4, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CCC1=C(Sc2ccccc2)C(COCC2CCCCC2)C(=S)NC1=O
InChIKey: NVRPWINYJARIBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.59, ALogP 5.11, HBA 4, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCC1=C(Sc2ccccc2)C(COCc2ccc(C)cc2)C(=S)NC1=O
InChIKey: OLXJCFLIKXSKRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.57, ALogP 5.04, HBA 4, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCC1=C(Sc2ccccc2)C(COCc2ccc(Cl)cc2)C(=S)NC1=O
InChIKey: VZXDXVCZWNOGIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.98, ALogP 5.39, HBA 4, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CCC1=C(Sc2ccccc2)C(COCCc2ccccc2)C(=S)NC1=O
InChIKey: MAJJRBDBIAKAOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.57, ALogP 4.78, HBA 4, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCOCC1C(=O)NC(=O)C(CC)=C1Sc1cc(Cl)cc(Cl)c1
InChIKey: IQBKCXKFTQNEJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.29, ALogP 4.06, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc1O
InChIKey: MDRKJMLXLVCUIU-IBGZPJMESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 370.4, ALogP 4.03, HBA 6, HBD 3, PSA 96.22, QED 0.7
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1cc(O)cc(O)c1)O2
InChIKey: OKBQXURKDRNMAB-NRFANRHFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O
InChIKey: CUAHQWHCZQIDAM-KETROQBRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(-c2oc3cc(O)cc(O)c3c(=O)c2OC)c1
InChIKey: DFZUWIAIIXJYQQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.41, ALogP 4.1, HBA 7, HBD 3, PSA 109.36, QED 0.56
Compound (SMILES): C/C(=C/Cc1c(-c2cc(O)c(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3)CO
InChIKey: UTYRRYOOGHLXNT-QCDXTXTGSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.46, ALogP 3.95, HBA 8, HBD 5, PSA 140.59, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CGLKMKUZGHLASK-XZLUIIIWSA-N
Target: Cadherin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P19022
Assay: Antagonist activity at N-cadherin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 685.79, ALogP -3.09, HBA 11, HBD 9, PSA 283.67, QED 0.13
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1C
InChIKey: VSOXJMQZOPRPGI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 254.34, ALogP 2.48, HBA 5, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): Cc1cc2c(SCC(=O)O)ncnc2s1
InChIKey: UADAVIOFIOBDAS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 240.31, ALogP 2.18, HBA 5, HBD 1, PSA 63.08, QED 0.66
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)Nc1ccccc1
InChIKey: JMNZRTMOUKAREC-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.83, ALogP 4.02, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1
InChIKey: PAJHHXRPEVAUNX-WJDWOHSUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.41, ALogP 3.37, HBA 5, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1ccccc1
InChIKey: AZFSGKIBNPQHQD-NVNXTCNLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.28, ALogP 4.67, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccccc1
InChIKey: NOWZHUBDIMWERJ-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.83, ALogP 4.02, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccccc1
InChIKey: IUCZJWGOSIEXLA-PTNGSMBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.39, ALogP 3.36, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFJJAXOQAYVJJR-OLECBNHVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1536.71
Compound (SMILES): COc1ccc(N2N=C3CC2(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)CCCCNC3=O)cc1
InChIKey: VNNWJAVPNJUCCJ-JFKDMOTFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1835.1
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GGDQBGDHZZBTNG-CBIKVEOWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1891.17
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O
InChIKey: RNDNPIFFEKEHQE-XEJBFJIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1946.26
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: JSVYWKASDGWXNC-TZLASIAYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1798.04
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DNNRLXNYLTYSJN-VHAXCVKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1833.09
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BZEOPCATSFOUGA-NCIQRGHISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1861.15
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GNOKPPBYNVBVAK-UNAWLWNYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1918.2
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZNRVSPZJPHWGPJ-YIRXGZCTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1880.19
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: OUYGZUBALGKPPD-PPISHHLESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1937.25
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JGYFUCWCVSJYBD-VSVLFDTBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1971.69
Compound (SMILES): COc1ccc(N2N=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O)CC2C(N)=O)cc1
InChIKey: WGRYFAPXRJOIIN-BNTDFRGASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1954.27
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: WIDBSOYGHSETBD-DTOIXECGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1605.82
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: OLXCWWYOMPHPKD-SLGGZZICSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1577.81
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: QAXJIYGVPJNQKL-BUWQGHJSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1569.78
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: XZWISHROARMELS-QVNMLGMESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1543.75
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GRFZNWPXNWLSQU-SEYRRILQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 < 31 nM (pChEMBL 7.508999824523926)
Descriptors: MW 1635.84
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: DUNRBPPAHJWCFO-SLGGZZICSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 < 48 nM (pChEMBL 7.318999767303467)
Descriptors: MW 1578.79
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IWIUNJXEPOJENS-DTOIXECGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 < 48 nM (pChEMBL 7.318999767303467)
Descriptors: MW 1605.82
Compound (SMILES): Cc1nc2cc(Cl)ccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: QRWKSCTWTCHDII-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.95, ALogP 5.39, HBA 4, HBD 1, PSA 31.4, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCS(=O)(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UKDXYXGHWOJKOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 77700 nM (pChEMBL 4.110000133514404)
Descriptors: MW 480.93, ALogP 2.69, HBA 8, HBD 2, PSA 123.93, QED 0.37
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)NO)ccc2c1
InChIKey: BKUUEWCEULMOMM-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.4, ALogP 1.8, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)OCCS(=O)(=O)NO
InChIKey: FXQIXRVFNHUTEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.28, ALogP 0.08, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCS(=O)(=O)NO)cc1
InChIKey: NHAFPIODNRDSPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.42, ALogP 1.84, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CONS(=O)(=O)CCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: BRKXUMURIRIUAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 343.45, ALogP 2.01, HBA 5, HBD 1, PSA 81.7, QED 0.55
Compound (SMILES): CCS(=O)(=O)NO
InChIKey: NZZOAMPXUAJBIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 125.15, ALogP -0.69, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): O=C1c2ccc3c4ccc5c6c(cc(N7CCCCC7)c(c7ccc(c2c37)C(=O)N1CCOCCN1CCCCC1)c64)C(=O)N(CCOCCN1CCCCC1)C5=O
InChIKey: KGZRBXCLONSIDZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human Telomerase activity in cell free system by TRAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 783.97, ALogP 6.92, HBA 9, HBD 0, PSA 102.94, QED 0.05
Compound (SMILES): CN1CCN(c2cc3c4c(ccc5c6c(N7CCN(C)CC7)cc7c8c(ccc(c2c45)c86)C(=O)N(CCN2CCCCC2)C7=O)C(=O)N(CCN2CCCCC2)C3=O)CC1
InChIKey: OZNOWHOACNHVAX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human Telomerase activity in cell free system by TRAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 809.03, ALogP 5.4, HBA 10, HBD 0, PSA 94.2, QED 0.12
Compound (SMILES): CN(C)CCCN1CCN(c2cc3c4c(ccc5c6ccc7c8c(ccc(c2c45)c86)C(=O)N(CCN2CCCCC2)C7=O)C(=O)N(CCN2CCCCC2)C3=O)CC1
InChIKey: SVWSKRFMTAFJLC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human Telomerase activity in cell free system by TRAP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 782, ALogP 5.97, HBA 9, HBD 0, PSA 90.96, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VTMGENFTGPAHPN-ZRPOOPBHSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1889.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(N)=O
InChIKey: XTDYARQHELPYMO-KLINHOKJSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1721.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZHLVEPNUVQMNMX-YKDQBVACSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1855.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: VJPJZBFPGJLXKP-ZQEDMCCBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1889.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: MKVIIOWGWMLXTF-MLJBONJBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1861.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O)C(C)C
InChIKey: JKSNIUWDWKYYEB-PDPJFOOUSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1871.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: YRKLQVJBQPMSBD-MZEKDGMWSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1815.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: NVMWRAYASMLYEU-CISRHUSISA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1789.15
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: IKEJNILKNJLCNO-ZYEGRFJFSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1801.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: UHLGLPOVUJTJTH-RQSQHUAHSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1873.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: NUAVLYAMYMIYMQ-XLUOEVAHSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1845.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: DHWJUOUREGIDIK-LFCYLIFCSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1831.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCCC(N)=O)C(N)=O
InChIKey: QVCTYFHVUQGUCT-CZDMZPTHSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1888.32