lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)CCc2ccccc2)c(OCC(O)CN2CCN(c3ccccc3C)CC2)c1
InChIKey: CGMZYAPKHOQKNY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 488.63, ALogP 4.38, HBA 6, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(c3ccccc3C)CC2)c(C(C)=O)c1
InChIKey: CAQSWUZBWKAERC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.5, ALogP 2.77, HBA 6, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): NC(=O)c1cnc(Cl)cn1
InChIKey: GFEFMHWOSWUJSO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of His-tagged human SIRT6 expressed in Escherichia coli BL21(DE3) using Ac-p53 as substrate by fluorescence-based coupled-enzyme assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 157.56, ALogP 0.23, HBA 3, HBD 1, PSA 68.87, QED 0.63
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(OC)nc3)c(OC)cc2[nH]1
InChIKey: ADASGIIHCQJGMX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.36, ALogP 2.18, HBA 6, HBD 3, PSA 114.05, QED 0.65
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ncccc3F)c2[nH]1
InChIKey: ASLMIDYEWPPSGH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of aureus Escherichia coli DNA gyrase A2B2 using pBR322 plasmid DNA as substrate by coupled enzyme reaction assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.4, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIKey: IECPWNUMDGFDKC-MZJAQBGESA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to first site on human serum albumin by SPR
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BIIVOSGPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.25, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-ZCFIWIBFSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Binding affinity to ODC (unknown origin)
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibition of HIV protease triple mutant (Q7K/L33I/L63I)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): CSc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NQJYWLBQAUXGGI-SHYZEUOFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic Thymidine kinase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.3, ALogP -1.1, HBA 7, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): CCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBERTAKFBYOAHR-IVZWLZJFSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 270.29, ALogP -0.87, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIKey: WOVKYSAHUYNSMH-RRKCRQDMSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.1, ALogP -1.06, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-ZUDLOMHPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: WSLFELNQZRKOJA-YRKGHMEHSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of Zika virus RNA-dependent RNA polymerase activity
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.21, ALogP -1.24, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: PWQYLDSMPYWAPW-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 552.68, ALogP 4.55, HBA 7, HBD 3, PSA 120.08, QED 0.22
Compound (SMILES): COc1cc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc(OC)c1
InChIKey: ACNDZZGAEOBNLV-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.68, ALogP 4.55, HBA 7, HBD 3, PSA 120.08, QED 0.22
Compound (SMILES): COc1cccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c1
InChIKey: JAHFJGFWRAHHHS-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: QEEMISQABWDGFJ-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 550.71, ALogP 5.13, HBA 6, HBD 3, PSA 110.85, QED 0.2
Compound (SMILES): COc1ccccc1Cn1c(Cc2ccccc2)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: KNTQTXIJQSBULD-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 522.65, ALogP 4.54, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): COc1ccccc1Cn1c(CCc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: CBHYWTUAPSEVRF-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 575.72, ALogP 5.22, HBA 6, HBD 4, PSA 126.64, QED 0.17
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIKey: PPUDLEUZKVJXSZ-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.25, ALogP -2.17, HBA 8, HBD 4, PSA 130.83, QED 0.47
Compound (SMILES): COc1cccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c1
InChIKey: WCWCRSIZVYPVNK-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.65, ALogP 4.54, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(Cc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RJFDSGYXWDYUDR-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 561.69, ALogP 5.03, HBA 6, HBD 4, PSA 126.64, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DCAIAEDSMBLLML-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.65, ALogP 4.54, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(CCCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: LBFWGSLFWYAMGC-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 589.74, ALogP 5.61, HBA 6, HBD 4, PSA 126.64, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: WNCKTUWHWHEBJE-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RJPIWPXFPIJADI-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 575.72, ALogP 5.22, HBA 6, HBD 4, PSA 126.64, QED 0.17
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIKey: NYPIRLYMDJMKGW-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b recombinant NS5B RNA dependent RNA polymerase S282T mutant using IRES RNA as substrate after 30 mins by radioactive assay in presence of [alpha32p]UTP
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 259.24, ALogP -1.2, HBA 7, HBD 3, PSA 110.6, QED 0.62
Compound (SMILES): COc1ccccc1Cn1c(CCc2ccccc2)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: GAFYPHCQRHOZET-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: ROMYLFSTEDMJGG-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 605.74, ALogP 5.23, HBA 7, HBD 4, PSA 135.87, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: FCJVKIMYXMJFFZ-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 619.77, ALogP 5.62, HBA 7, HBD 4, PSA 135.87, QED 0.13
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: SMZXTOBUWJQADE-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.71, ALogP 4.75, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): COc1cc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc(OC)c1
InChIKey: QXQQKOSVXWTDCN-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.74, ALogP 5.23, HBA 7, HBD 4, PSA 135.87, QED 0.15
Compound (SMILES): COc1cc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc(OC)c1
InChIKey: GBUPAIRVVQWJCN-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.71, ALogP 4.75, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): COc1cccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c1
InChIKey: IFOQRGBXSMPXLY-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 575.72, ALogP 5.22, HBA 6, HBD 4, PSA 126.64, QED 0.17
Compound (SMILES): COc1cccc(Cn2c(CCCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c1
InChIKey: HPRDHALQPIXBSW-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 589.74, ALogP 5.61, HBA 6, HBD 4, PSA 126.64, QED 0.15
Compound (SMILES): Nc1nc2c(nc(N)n2COCCO)c(=O)[nH]1
InChIKey: IHTYDYPDLDLGCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 240.22, ALogP -1.75, HBA 8, HBD 4, PSA 145.07, QED 0.46
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIKey: LXSPLIVXMSDIQS-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase S282T mutant assessed as incorporation of [alpha32P]UTP into newly synthesized RNA by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 499.17, ALogP -0.84, HBA 12, HBD 6, PSA 250.19, QED 0.24
Compound (SMILES): Nc1nc2c(nc(Br)n2COCCO)c(=O)[nH]1
InChIKey: GBMIHDMGBMQYBU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 304.1, ALogP -0.57, HBA 7, HBD 3, PSA 119.05, QED 0.51
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: PCDQPRRSZKQHHS-XVFCMESISA-N
Target: Glucose-1-phosphate cytidylyltransferase (SINGLE PROTEIN), Salmonella typhi
UniProt: Q8Z5I4
Assay: Binding affinity to Salmonella typhi glucose-1-phosphate cytidylyl-transferase assessed as dissociation constant by spectrophotometry
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 483.16, ALogP -2.21, HBA 13, HBD 7, PSA 270.42, QED 0.19
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIKey: BENHELOUNGQZRD-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B Cdelta 21 RNA dependent RNA polymerase S282T mutant expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 497.18, ALogP -1.82, HBA 13, HBD 7, PSA 270.42, QED 0.19
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIKey: STHADNJZIQEPNZ-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.63, ALogP 4.54, HBA 5, HBD 3, PSA 101.62, QED 0.28
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: KNCIAPXAOKJOKJ-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 534.71, ALogP 5.29, HBA 5, HBD 3, PSA 101.62, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(Br)cc1
InChIKey: XQLDKPBHSNVITF-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 571.52, ALogP 5.3, HBA 5, HBD 3, PSA 101.62, QED 0.22
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccccn1
InChIKey: TYFUSMGPMCUVFH-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.62, ALogP 3.93, HBA 6, HBD 3, PSA 114.51, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(F)cc1
InChIKey: NNYSQGTZNAYGPU-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.62, ALogP 4.67, HBA 5, HBD 3, PSA 101.62, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccccn1
InChIKey: OBUHPSWJFKQUJC-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.64, ALogP 4.13, HBA 6, HBD 3, PSA 114.51, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(F)cc1
InChIKey: OMQXCGLSXYUOJX-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.64, ALogP 4.87, HBA 5, HBD 3, PSA 101.62, QED 0.24
Compound (SMILES): COc1ccc(CCn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: LNXNSJSFRCLLIC-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 550.71, ALogP 4.93, HBA 6, HBD 3, PSA 110.85, QED 0.2
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1
InChIKey: YALBXFIFOCHJSI-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 547.49, ALogP 5.78, HBA 5, HBD 3, PSA 101.62, QED 0.23
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1cccs1
InChIKey: FQYAMFHJTCLSLB-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.68, ALogP 4.79, HBA 6, HBD 3, PSA 101.62, QED 0.25
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: UPBALUIJOHCLMX-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 575.54, ALogP 6.04, HBA 5, HBD 3, PSA 101.62, QED 0.19
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccco1
InChIKey: XNTQSXSHCYEQKO-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 496.62, ALogP 4.32, HBA 6, HBD 3, PSA 114.76, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1CCc1ccccc1
InChIKey: KXBBFSDVDGTOMG-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.65, ALogP 4.73, HBA 5, HBD 3, PSA 101.62, QED 0.25
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1
InChIKey: JIARPYFXIWDCPV-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.66, ALogP 5.15, HBA 5, HBD 4, PSA 117.41, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1CCc1ccccc1
InChIKey: DFVSHMIWUKJRKV-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.68, ALogP 4.92, HBA 5, HBD 3, PSA 101.62, QED 0.23
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nncn1CCc1c[nH]c2ccccc12
InChIKey: FIIGFCHOLCYSCT-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.57, ALogP 3.62, HBA 5, HBD 4, PSA 117.41, QED 0.29
Compound (SMILES): CCCCCCn1c(Cc2ccccc2)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: BLFNAIFLVINSMV-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 486.66, ALogP 5.07, HBA 5, HBD 3, PSA 101.62, QED 0.24
Compound (SMILES): Cn1c(Cc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: ZYIOQMMUZFYJNO-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.57, ALogP 3.51, HBA 5, HBD 4, PSA 117.41, QED 0.3
Compound (SMILES): COc1ccc(Cn2c(Cc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: FOSNPZWBNIEQJL-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 591.72, ALogP 5.03, HBA 7, HBD 4, PSA 135.87, QED 0.17
Compound (SMILES): CCCCCCn1c(CCc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: SYKLZSJRKKGRJA-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 539.73, ALogP 5.74, HBA 5, HBD 4, PSA 117.41, QED 0.14
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1CCc1c[nH]c2ccccc12
InChIKey: SQMGDAVUTWCURS-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 545.69, ALogP 5.21, HBA 5, HBD 4, PSA 117.41, QED 0.19
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1CCc1c[nH]c2ccccc12
InChIKey: ZGAHJKRUYXIYKQ-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 598.76, ALogP 5.89, HBA 5, HBD 5, PSA 133.2, QED 0.13
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1CCc1c[nH]c2ccccc12
InChIKey: CIXYXKBZBPULRJ-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 612.78, ALogP 6.28, HBA 5, HBD 5, PSA 133.2, QED 0.11
Compound (SMILES): Cc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: KJMRUOOAHNCZDI-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 559.72, ALogP 5.52, HBA 5, HBD 4, PSA 117.41, QED 0.18
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JQZFAWBWTJIYCS-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.65, ALogP 4.64, HBA 7, HBD 3, PSA 144.76, QED 0.16
Compound (SMILES): CCCCCCn1c(CCCc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: KEKUJVBJRXHYFR-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 553.76, ALogP 6.13, HBA 5, HBD 4, PSA 117.41, QED 0.12
Compound (SMILES): Cn1c(CCc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: BLWXMLGBPKKLSW-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.59, ALogP 3.7, HBA 5, HBD 4, PSA 117.41, QED 0.28
Compound (SMILES): Cc1ccc(Cn2c(CCCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: WZBLFSBEHKJWHC-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 534.71, ALogP 5.43, HBA 5, HBD 3, PSA 101.62, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIKey: BLVAQCTVXRMXDP-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 545.69, ALogP 5.21, HBA 5, HBD 4, PSA 117.41, QED 0.19
Compound (SMILES): Cc1ccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: FHXUIOKRAFFICC-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.65, ALogP 4.84, HBA 5, HBD 3, PSA 101.62, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2c[nH]c3ccccc23)[nH]1
InChIKey: DFFXSXZBNFOLJE-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.54, ALogP 3.5, HBA 4, HBD 5, PSA 128.27, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIKey: NQKIWLUUQGGHDS-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 559.72, ALogP 5.6, HBA 5, HBD 4, PSA 117.41, QED 0.17
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccc(Br)cc1
InChIKey: ARHSHAJHTRTUQE-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.59, ALogP 5.97, HBA 5, HBD 4, PSA 117.41, QED 0.15
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1Cc1ccc(Br)cc1
InChIKey: WIZZKBPYASAOGT-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 638.61, ALogP 6.36, HBA 5, HBD 4, PSA 117.41, QED 0.13
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccc(F)cc1
InChIKey: KZEQFCJODZNZJF-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 563.68, ALogP 5.35, HBA 5, HBD 4, PSA 117.41, QED 0.18
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: RUNMBACJZJEKQV-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 614.58, ALogP 6.52, HBA 5, HBD 4, PSA 117.41, QED 0.14
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1CCc1ccccc1
InChIKey: BZNFETDRGVQWBQ-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.72, ALogP 5.41, HBA 5, HBD 4, PSA 117.41, QED 0.17
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2c[nH]c3ccccc23)n1CCc1ccccc1
InChIKey: REABAAMVKCLEJA-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 545.69, ALogP 5.21, HBA 5, HBD 4, PSA 117.41, QED 0.19
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1CCc1ccccc1
InChIKey: QDIDJSJXSMBMFE-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.75, ALogP 5.8, HBA 5, HBD 4, PSA 117.41, QED 0.15
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1CC(c1ccccc1)c1ccccc1
InChIKey: VRPQAMNHYIYBFL-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.75, ALogP 6.32, HBA 5, HBD 3, PSA 101.62, QED 0.17
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1CC(c1ccccc1)c1ccccc1
InChIKey: OGHUYUKIMSORCD-PSXMRANNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 635.82, ALogP 7, HBA 5, HBD 4, PSA 117.41, QED 0.12
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1cccc2ccccc12
InChIKey: CQGFWVSHFMZYIX-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 542.69, ALogP 5.69, HBA 5, HBD 3, PSA 101.62, QED 0.22
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1Cc1cccc2ccccc12
InChIKey: SFSGLZYSWHPYBC-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 609.78, ALogP 6.75, HBA 5, HBD 4, PSA 117.41, QED 0.13
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1cccc2ccccc12
InChIKey: BYQZIQGTLPDDKE-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 595.75, ALogP 6.36, HBA 5, HBD 4, PSA 117.41, QED 0.15
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1cccc2ccccc12
InChIKey: GVJSNYBRUNZPPQ-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.71, ALogP 5.88, HBA 5, HBD 3, PSA 101.62, QED 0.2
Compound (SMILES): Cc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: WLIORDNTJDEFAZ-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]ghrelin from human GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 520.68, ALogP 5.04, HBA 5, HBD 3, PSA 101.62, QED 0.24
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1
InChIKey: ZBHXIWJRIFEVQY-IHMPYVIRSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88909
Assay: Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 mins
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.57, ALogP 0.98, HBA 12, HBD 3, PSA 177.42, QED 0.26
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(C)OCc1ccccc1)C(C)C
InChIKey: WVCBNUTYVOLXDN-JTKKLOFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 775.9, ALogP 1.05, HBA 10, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(C)O)C(C)C
InChIKey: OJHHBYMVWJMTGA-YAAAGTRMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 685.78, ALogP -1.17, HBA 10, HBD 7, PSA 237.66, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)C(C)OCc1ccccc1)C(C)C
InChIKey: TYWILPQKGVLDRA-VREIQKLASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 820.9, ALogP 0.96, HBA 12, HBD 6, PSA 269.8, QED 0.07
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)C(C)O)C(C)C
InChIKey: WLFJZNRFNKLNOW-LNSIDSAXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 730.78, ALogP -1.26, HBA 12, HBD 7, PSA 280.8, QED 0.07
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BILACAQKFWZXQE-SPTGULJVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 612.77, ALogP 3.8, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: SKFPOSFEIUNPPF-YYSPBGNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 606.79, ALogP 3.81, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: RTCBCUCWGQILHI-ZDERHKTGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 607.78, ALogP 2.87, HBA 6, HBD 4, PSA 131.08, QED 0.22
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1223.34
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WRXCRVWEQSXNRB-OMRVPHBLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 654.85, ALogP 4.81, HBA 7, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KVWCNGKGFOHNMO-NHMNHLDDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.77, ALogP 3.79, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-SKKKGAJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JSRKDJOWXFCPQS-YFRBGRBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 688.87, ALogP 5.01, HBA 7, HBD 4, PSA 146.3, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: OTPSFRILSIVLPQ-UUSJWDGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 598.74, ALogP 3.4, HBA 7, HBD 4, PSA 146.3, QED 0.26
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: ZPHNHEZOFXLJAA-CXDXLJMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 626.8, ALogP 4.03, HBA 7, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QZZXHXUCIUGVSR-XEXPGFJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 674.84, ALogP 4.62, HBA 7, HBD 4, PSA 146.3, QED 0.17
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: WNXCQTNKLOEILK-VEYUFSJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 592.78, ALogP 3.63, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(CC(C)C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: PFIYLBKREQQNAW-FPCALVHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.81, ALogP 3.88, HBA 7, HBD 4, PSA 146.3, QED 0.22
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WRTIXIJPXNNIMM-DKEMSDPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 711.9, ALogP 3.93, HBA 8, HBD 5, PSA 175.4, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: HMEXKVHGQGUAHM-SLXQPGMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 739.96, ALogP 4.56, HBA 8, HBD 5, PSA 175.4, QED 0.14
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14