lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: USFQLAVWHQCNDG-AYEIPMSGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.63, ALogP 6.08, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3ccnc(c13)C2=O
InChIKey: AZTLZBDEFBJZQG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.38, ALogP 3.49, HBA 7, HBD 0, PSA 76.11, QED 0.52
Compound (SMILES): CC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIKey: UAKRLLAUOQEYFN-PQNCNOJFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of Coagulation factor X
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.65, ALogP 5.57, HBA 5, HBD 0, PSA 69.67, QED 0.3
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: SECPZKHBENQXJG-FPLPWBNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 254.41, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChIKey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR-alpha (unknown origin) by SPA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1O
InChIKey: HZKNHDLUFBYIQN-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol catalyzed oxidation in presence of NADPH by fluorescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.28, ALogP 3, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-WZASNERQSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin-catalyzed hydrolysis of fibrinogen
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 938.67, ALogP 1.67, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: CHBITXAMNKHJCR-JNUHSSLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: CHBITXAMNKHJCR-VGYCLGPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage into amyloid beta after 60 mins using Rh-EVNLDAEFK-Quencher as a substrate by FRET assay
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CC(=O)Oc1c2oc3cc(O)c(O)cc3c2c(OC(C)=O)c2oc3cc(O)c(O)cc3c12
InChIKey: CCNILPFRYYKQOP-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of Flavobacterium meningosepticum PEP
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.34, ALogP 4.16, HBA 10, HBD 4, PSA 159.8, QED 0.18
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@]12C)C(C)C
InChIKey: GKFHBWBDOADOEV-HFOUWSASSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.66, ALogP 7.07, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: OZROZYIBIZOAQQ-DLBXBJKMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.63, ALogP 7.11, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: XXLLTYLTCDARFZ-OHSNSYSLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.65, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: MDPPOIXSNMVHOD-FBPKMIEBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.62, ALogP 6.88, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: HSWIRQIYASIOBE-JNHRPPPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.38, ALogP -0.64, HBA 10, HBD 6, PSA 173.98, QED 0.31
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: VGODRAUARQJBJM-JUJRKSAKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 592.82, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: QBLQLKNOKUHRCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
InChIKey: WRFQRUBJBPLPAM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1
InChIKey: DXBRVISEKVIIAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.57, ALogP 5.35, HBA 4, HBD 0, PSA 37.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-BVSLBCMMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-MZBJOSPHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1
InChIKey: DWMCRHSIZLSSQY-LFIBNONCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 315.38, ALogP 3.7, HBA 2, HBD 2, PSA 68.68, QED 0.57
Compound (SMILES): CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: MGDLXWNOFLIMLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.6, ALogP 7.18, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: SIHDSSYICQEWRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(C)(O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PWOYMKJIMNIRGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 600.66, ALogP 6.93, HBA 6, HBD 2, PSA 85.22, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCO)c2c1CCCC2
InChIKey: LSQBHBUVOUMWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 572.6, ALogP 6.15, HBA 6, HBD 2, PSA 85.22, QED 0.28
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: JPZXODFKBNJWRN-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.49, ALogP 3.81, HBA 6, HBD 0, PSA 68.94, QED 0.51
Compound (SMILES): C[C@H](O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: BHFPIRBQUYNQBU-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.26
Compound (SMILES): COCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HCESSSWSQIVDJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 586.63, ALogP 6.81, HBA 6, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): COCCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PBWAQRHLZVZJGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 600.66, ALogP 7.2, HBA 6, HBD 1, PSA 74.22, QED 0.17
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#Cc2cccnc2)c2c1CCCC2
InChIKey: NUJKYSJRDHOZSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 619.66, ALogP 7.6, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): CCC#CCOc1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: NWDFSOFWSIMVJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1
InChIKey: ZESFDAKNYJQYKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 350.4, ALogP 3, HBA 5, HBD 2, PSA 108.87, QED 0.75
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
InChIKey: WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
InChIKey: DWMBXHWBPZZCTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O
InChIKey: SPWBEELZNSXNME-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis
Measurement: Ki = 34140 nM (pChEMBL 4.46999979019165)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): N[C@@H](CSS(=O)(=O)O)C(=O)O
InChIKey: NOKPBJYHPHHWAN-REOHCLBHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 201.22, ALogP -1.07, HBA 5, HBD 3, PSA 117.69, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-ORAHPGNNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-YEZKRMTDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O
InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 210.27, ALogP 2.41, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-DEOSSOPVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: RAIDHOLJIAWOMY-DKQGWWAXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 400.65, ALogP 6.9, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: USFQLAVWHQCNDG-AYEIPMSGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.63, ALogP 6.08, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3ccnc(c13)C2=O
InChIKey: AZTLZBDEFBJZQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.38, ALogP 3.49, HBA 7, HBD 0, PSA 76.11, QED 0.52
Compound (SMILES): CC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIKey: UAKRLLAUOQEYFN-PQNCNOJFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated for the inhibition of human leukocyte elastase(HLE).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 5.57, HBA 5, HBD 0, PSA 69.67, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChIKey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-WZASNERQSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 938.67, ALogP 1.67, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: CHBITXAMNKHJCR-JNUHSSLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin by Lineweaver-Burke plot analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: CHBITXAMNKHJCR-VGYCLGPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin by Lineweaver-Burke plot analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 784.54, ALogP 0.36, HBA 22, HBD 14, PSA 388.42, QED 0.07
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@]12C)C(C)C
InChIKey: GKFHBWBDOADOEV-HFOUWSASSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.66, ALogP 7.07, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: OZROZYIBIZOAQQ-DLBXBJKMSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 398.63, ALogP 7.11, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: XXLLTYLTCDARFZ-OHSNSYSLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.65, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: MDPPOIXSNMVHOD-FBPKMIEBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 396.62, ALogP 6.88, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1
InChIKey: VGODRAUARQJBJM-JUJRKSAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using template-primer [oligo(dT)12-18 + poly(rA)] by mixed type competitive inhibition assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 592.82, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: QBLQLKNOKUHRCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
InChIKey: WRFQRUBJBPLPAM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1
InChIKey: DXBRVISEKVIIAR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.57, ALogP 5.35, HBA 4, HBD 0, PSA 37.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-BVSLBCMMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-MZBJOSPHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: MGDLXWNOFLIMLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 556.6, ALogP 7.18, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: SIHDSSYICQEWRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(C)(O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PWOYMKJIMNIRGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 600.66, ALogP 6.93, HBA 6, HBD 2, PSA 85.22, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCO)c2c1CCCC2
InChIKey: LSQBHBUVOUMWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 572.6, ALogP 6.15, HBA 6, HBD 2, PSA 85.22, QED 0.28
Compound (SMILES): C[C@H](O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: BHFPIRBQUYNQBU-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.26
Compound (SMILES): COCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HCESSSWSQIVDJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 586.63, ALogP 6.81, HBA 6, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): COCCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PBWAQRHLZVZJGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 600.66, ALogP 7.2, HBA 6, HBD 1, PSA 74.22, QED 0.17
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#Cc2cccnc2)c2c1CCCC2
InChIKey: NUJKYSJRDHOZSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 619.66, ALogP 7.6, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): CCC#CCOc1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: NWDFSOFWSIMVJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1
InChIKey: ZESFDAKNYJQYKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in HEK293 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.4, ALogP 3, HBA 5, HBD 2, PSA 108.87, QED 0.75
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
InChIKey: WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
InChIKey: DWMBXHWBPZZCTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): N[C@@H](CSS(=O)(=O)O)C(=O)O
InChIKey: NOKPBJYHPHHWAN-REOHCLBHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.22, ALogP -1.07, HBA 5, HBD 3, PSA 117.69, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-DEOSSOPVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: RAIDHOLJIAWOMY-DKQGWWAXSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 400.65, ALogP 6.9, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: USFQLAVWHQCNDG-AYEIPMSGSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.63, ALogP 6.08, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3ccnc(c13)C2=O
InChIKey: AZTLZBDEFBJZQG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.38, ALogP 3.49, HBA 7, HBD 0, PSA 76.11, QED 0.52
Compound (SMILES): CC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIKey: UAKRLLAUOQEYFN-PQNCNOJFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by fibrinogen-clot assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.65, ALogP 5.57, HBA 5, HBD 0, PSA 69.67, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChIKey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 306.49, ALogP 6.44, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-WZASNERQSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin by Lineweaver-Burke plot analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 938.67, ALogP 1.67, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-dihydroxyphenylalanine as substrate preincubated for 30 mins followed by substrate addition measured for 7 mins by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@]12C)C(C)C
InChIKey: GKFHBWBDOADOEV-HFOUWSASSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.66, ALogP 7.07, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: OZROZYIBIZOAQQ-DLBXBJKMSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.63, ALogP 7.11, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: XXLLTYLTCDARFZ-OHSNSYSLSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.65, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: MDPPOIXSNMVHOD-FBPKMIEBSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 396.62, ALogP 6.88, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
InChIKey: WRFQRUBJBPLPAM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1
InChIKey: DXBRVISEKVIIAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.57, ALogP 5.35, HBA 4, HBD 0, PSA 37.71, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1
InChIKey: ZESFDAKNYJQYKO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JMD7
Assay: Inhibition of rat choline transporter
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.4, ALogP 3, HBA 5, HBD 2, PSA 108.87, QED 0.75
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
InChIKey: WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3035 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
InChIKey: DWMBXHWBPZZCTN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): N[C@@H](CSS(=O)(=O)O)C(=O)O
InChIKey: NOKPBJYHPHHWAN-REOHCLBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 201.22, ALogP -1.07, HBA 5, HBD 3, PSA 117.69, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: RAIDHOLJIAWOMY-DKQGWWAXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF1-R using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 400.65, ALogP 6.9, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](O)C[C@@H]12
InChIKey: USFQLAVWHQCNDG-AYEIPMSGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF1-R using poly(Glu,Tyr)4:1 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.63, ALogP 6.08, HBA 3, HBD 2, PSA 57.53, QED 0.54