lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inverse agonist activity at GABAA alpha5beta3gamma2 in Homo sapiens (human) L(tk-) cells by patch clamp assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3/ beta-3/gamma-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to GABAA alpha3beta3gamma3 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(OC(F)(F)F)cc3)cncc2s1
InChIKey: IFXVYTRFRFAZEE-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.34, ALogP 4.35, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: MMKMRZFTPGRQEQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 371.46, ALogP 4.47, HBA 3, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nnc(N)s1
InChIKey: GYXBODIEJGPIKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for p56 Lck tyrosine kinase SH2 domain binding to C-terminal ITAM2 phosphopeptide
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.35, ALogP 2.33, HBA 8, HBD 1, PSA 104.17, QED 0.51
Compound (SMILES): Nc1ccn2c(-c3ccnc(N[C@H]4CCCc5ccccc54)c3)c(-c3ccccc3)nc2n1
InChIKey: WQKREPZMMAPYRS-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.53, ALogP 5.53, HBA 6, HBD 2, PSA 81.13, QED 0.39
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc(Cl)c(Cl)cc2S1(=O)=O
InChIKey: REPJVBPQOCSAEZ-AWEZNQCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.32, ALogP 2.89, HBA 4, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): CC(C)CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O
InChIKey: ZKMHDFIVVBFQIF-XJDOXCRVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.97, ALogP 2.84, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: INAPIDQNSKBBMF-UBAHACBWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.5, ALogP -0.02, HBA 9, HBD 6, PSA 208.12, QED 0.21
Compound (SMILES): Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: OTDJAMXESTUWLO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIKey: WEGOBZDECLEAOK-KBAYOESNSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.39, ALogP 3.79, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: REHZDUZJCOTDRK-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 355.48, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1nc2nnc(C(c3ccccc3)c3ccccc3)nn2c(=O)c1C
InChIKey: TTYSGGOGZRWIBW-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.39, ALogP 2.68, HBA 6, HBD 0, PSA 73.04, QED 0.57
Compound (SMILES): Cc1nc2nnc(-c3ccccc3)nn2c(=O)c1C
InChIKey: NPSPIZLYBDAPKW-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.26, ALogP 1.16, HBA 6, HBD 0, PSA 73.04, QED 0.65
Compound (SMILES): CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O)C1CCC1
InChIKey: WAGDYUJHDQNZLO-FQEVSTJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.52, ALogP 3.61, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(Br)c3)cncc2s1
InChIKey: BFLOGMOHHSGWRO-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIKey: ZLKOWWRYMZYNDZ-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 593.38, ALogP 1.22, HBA 12, HBD 7, PSA 300.1, QED 0.12
Compound (SMILES): Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIKey: ZBRSNWWNTFRHJQ-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.25, ALogP 2.73, HBA 8, HBD 5, PSA 191.36, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: RWVDNKBAIVNSLQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.43, ALogP 1.56, HBA 7, HBD 2, PSA 111.55, QED 0.58
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br
InChIKey: GCTZIVJBMHYJOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 515.22, ALogP 5.61, HBA 3, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): Fc1ccc(-c2[nH]c3ccc4[nH]c(Cc5ccccc5)nc4c3c2-c2ccncc2)cc1
InChIKey: ZGXVMEYUYQMAQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.48, ALogP 6.5, HBA 2, HBD 2, PSA 57.36, QED 0.34
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnn(C)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QFWRRUNYYRLORE-NIDUXFIOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 712.8, ALogP 2.97, HBA 13, HBD 4, PSA 220.49, QED 0.11
Compound (SMILES): Nc1ccn2c(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)cc3)nc2n1
InChIKey: UGOQPKUREUTQEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.46, ALogP 4.79, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): C[C@H](Nc1cc(-c2c(-c3ccccc3)nc3nc(N)ccn23)ccn1)c1ccccc1
InChIKey: XXCAPLNLONGIPM-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.49, ALogP 5.21, HBA 6, HBD 2, PSA 81.13, QED 0.42
Compound (SMILES): O=P(O)(O)CCCNCCCCCCCCCCc1ccccc1
InChIKey: LVLCOLBUGCDLPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 355.46, ALogP 4.51, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)c(Cl)cc2S1(=O)=O
InChIKey: WGAWTZRUUNHJGZ-MBIQTGHCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.34, ALogP 2.47, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(F)ccc2S1(=O)=O
InChIKey: ISFKXYCVWVEOCQ-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.44, ALogP 1.3, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): C=Cc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: ZLNGLZZIHYJLNS-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 291.39, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: WVKPEHVWDHASND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(COC4CCCCO4)cc3)cncc2s1
InChIKey: KCKRKRQSCSVZSK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.46, ALogP 4.23, HBA 6, HBD 1, PSA 83.67, QED 0.69
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: CHMGXWSYAHYYLD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 1.27, HBA 7, HBD 4, PSA 134.77, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: DVPVDMKZGKPWDE-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.53, ALogP 2.51, HBA 7, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): O=C(NCCO)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: IZBOFIUTXBWHRE-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.26, ALogP 3.57, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): COc1cccc2ncnc(Nc3cccc(Br)c3)c12
InChIKey: HMMROPZSAUEXBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 330.19, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIKey: IANSGZBOXIJPDE-ISLYRVAYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 547.76, ALogP 2.63, HBA 10, HBD 6, PSA 245.73, QED 0.15
Compound (SMILES): O=CN(O)CC(=O)O
InChIKey: URJHVPKUWOUENU-UHFFFAOYSA-N
Target: Adenylosuccinate synthetase isozyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30520
Assay: Inhibitory concentration against Adenylosuccinate synthetase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 119.08, ALogP -1.08, HBA 3, HBD 2, PSA 77.84, QED 0.28
Compound (SMILES): CCOC(=O)CCN(C)CCCOc1ccc(Cc2ccccc2)cc1
InChIKey: ZYJKIIQKAWCKDT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.48, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCCCc1nnc2nc(C)c(C)c(=O)n2n1
InChIKey: SKUDEHCVGGDSSC-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 233.27, ALogP 0.84, HBA 6, HBD 0, PSA 73.04, QED 0.78
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: GBAYNJCGVHFQTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.9, ALogP 4.75, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VUZXAPXSAFRKTE-HJCGNFHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 536.53, ALogP 0.07, HBA 10, HBD 5, PSA 197.12, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: AFPYVDIMHNINIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 349.5, ALogP 5.24, HBA 2, HBD 3, PSA 69.56, QED 0.23
Compound (SMILES): C=C(CC[C@]12O[C@H](c3csc(NC)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VMZJYMFCDXOMDM-MGYPXOFPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 590.65, ALogP 1.76, HBA 11, HBD 6, PSA 195.74, QED 0.2
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O
InChIKey: ICVMQKWIUIJYIR-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.89, ALogP 1.81, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: DQXSYKMXKITFAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.33, ALogP 4.46, HBA 4, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): C[C@@H](C[C@@H](CO)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BLBHPKKKTVUSPA-ZFWWWQNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 358.39, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): C1CCc2nnnn2CC1
InChIKey: CWRVKFFCRWGWCS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 138.17, ALogP 0.4, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): C[C@@H](C[C@@H](COC(=O)CCC(=O)O)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: STDLDNSJNOVMBK-RDJZCZTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.47, ALogP 2.52, HBA 7, HBD 4, PSA 151.26, QED 0.22
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MHKSWTAPYIFAAP-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 237.3, ALogP 2.8, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: WJLQHAGLYICAJM-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: JYDCTFIFEUMCFH-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.43, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1c(C(C)=O)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: RXDUVKIICDGRRM-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.39, ALogP 3.65, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
InChIKey: SXRLSMDAMBCWBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 305.32, ALogP 3.18, HBA 5, HBD 1, PSA 69.1, QED 0.62
Compound (SMILES): CCCCCCCc1ccc(CCCNCCCP(=O)(O)O)cc1
InChIKey: JAMOPMAEOMFXHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(CCNCCCP(=O)(O)O)cc1
InChIKey: TWNDWWAUVXKNMU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: YHDAWQLKEJHZMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.52, ALogP 5.63, HBA 2, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): C[n+]1c2ccccc2cc2[n-]c3ccccc3c21
InChIKey: KURWKDDWCJELSV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 232.29, ALogP 2.93, HBA 0, HBD 0, PSA 17.98, QED 0.43
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: SWVCTRVZUDUHBL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(C1=NCCS1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SMJAWGWUXMNXLE-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 427.57, ALogP 2.71, HBA 5, HBD 0, PSA 70.05, QED 0.67
Compound (SMILES): Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VBCXFKKLWRPZRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)OC
InChIKey: OWWFIAVRQGBXIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.48, ALogP 3.53, HBA 6, HBD 0, PSA 71.06, QED 0.36
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(N)=O
InChIKey: UMLLKEFWFFWCOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 453.58, ALogP 4.31, HBA 5, HBD 1, PSA 87.85, QED 0.35
Compound (SMILES): Oc1ccc(CCNCCCCCc2ccccc2)cc1
InChIKey: GMQWOUOTGDXTNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XZWUWZDFEBVUJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.44, ALogP 4.58, HBA 2, HBD 3, PSA 83.55, QED 0.3
Compound (SMILES): C=C(CC[C@]12O[C@H](c3n[nH]c(C)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZDCDQOMSHIVLCX-SQEWKZTKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 559.57, ALogP 0.69, HBA 10, HBD 6, PSA 212.39, QED 0.21
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: VEAJEWXYGKUGPH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 426.32, ALogP 5.39, HBA 3, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): C[C@@]1(C(=O)O)CCC[C@]2(C)c3cc(O)c(C=O)cc3CC[C@@H]12
InChIKey: LDRLROQHPVGVQE-KBAYOESNSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.37, ALogP 3.3, HBA 3, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): C[C@@]1(CO)[C@@H](O)CC[C@]2(C)c3cc(O)c(CO)cc3CC[C@@H]12
InChIKey: OVWWJPDVMIKQJH-XDNAFOTISA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 306.4, ALogP 1.86, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XPZPTGRFTGBSAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.47, ALogP 4.97, HBA 2, HBD 3, PSA 83.55, QED 0.27
Compound (SMILES): C=Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: YMOFDQWTDIMQMZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 261.37, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: TZZIVXAWTHQIES-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.57, ALogP 3.94, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O=CC1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: ATHGZTRCNIYYSU-ZVAWYAOSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 342.44, ALogP 2.19, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): N.O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: UPMAOPDZGSNBFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for 50% inhibition of PTP1B using uM)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 388.15, ALogP 3.29, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: FXQIFPJUNZCNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.61, ALogP 3.5, HBA 6, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): Oc1ccc(CCOCCCCc2ccccc2)cc1
InChIKey: FCGUGQUECVRUCX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.37, ALogP 3.97, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=O
InChIKey: MBVCESWADCIXJN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 226.03, ALogP 1.58, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=O
InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.03, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=O
InChIKey: GKODDAXOSGGARJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 165.12, ALogP 0.96, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C
InChIKey: YIZUZSSLYPDFOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 385.49, ALogP 4.7, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br
InChIKey: SQBXAXYMXPCNON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.33, ALogP 4.85, HBA 3, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(=O)N2C3C=C(c4ccccc4)C2CC(NCc2ccnc4ccccc24)C3)c1
InChIKey: NGZLCBABNHHZFF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the inhibitory potency against Neurokinin 1 NK1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.62, ALogP 6.08, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnnn3C)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PELOGWLJRVATKC-NIDUXFIOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 712.8, ALogP 2.97, HBA 13, HBD 4, PSA 220.49, QED 0.11
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnc(S)n3C)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: KJBOGZPIPUNIRF-GMSBFNSGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 743.88, ALogP 3.86, HBA 13, HBD 5, PSA 207.6, QED 0.07
Compound (SMILES): C=C(CC[C@]12O[C@H](c3csc(C)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: BAEPUXWUXABLFE-RGIDJPDKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 727.87, ALogP 5.21, HBA 11, HBD 4, PSA 189.78, QED 0.09
Compound (SMILES): CC(=O)c1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QAUPWEHLWVIYLG-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 293.37, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IUPVUCISWBWELZ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: CAOOOKGAJKEHGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.58, ALogP 6.53, HBA 2, HBD 3, PSA 83.55, QED 0.16
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnnn3C)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VZBNSAQBSROWOQ-HJCGNFHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 560.56, ALogP -0.21, HBA 12, HBD 5, PSA 214.42, QED 0.23
Compound (SMILES): O=C(O)Cn1c(SCCc2ccccc2)nc2ccccc21
InChIKey: XPEGWWFFVVCBFO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.39, ALogP 3.46, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): O=C(c1nc2ncccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: IFFQYXRSJOEYOZ-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.53, ALogP 3.41, HBA 6, HBD 0, PSA 96.61, QED 0.5
Compound (SMILES): CSc1ncnc2[nH]cnc12
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 166.21, ALogP 1.07, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: HJSGUUPPOBQDHU-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 3276 nM (pChEMBL 5.489999771118164)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(OS(=O)(=O)C(F)(F)F)c1-3
InChIKey: AZFCGGUCEYWFCK-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.39, ALogP 3.67, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): c1coc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: BBNMJCHVYDPLHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.17, QED 0.68
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-DTWKUNHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAO-B using benzylamine as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1F
InChIKey: YFWUAIPFVJAYCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 375.42, ALogP 4.22, HBA 3, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nc(C)no3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LFCDJTLEMJVPCZ-AJPRYCMWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 712.79, ALogP 4.14, HBA 12, HBD 4, PSA 215.81, QED 0.1
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnc(NC)o3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GHVVQSIIPBBMID-GMSBFNSGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 727.81, ALogP 3.87, HBA 13, HBD 5, PSA 227.84, QED 0.08
Compound (SMILES): O=C(CN1CCC(NS(=O)(=O)c2ccccc2)C1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: LGIFDRMRYOXUCN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.65, ALogP 3.03, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(OC)c1-3
InChIKey: SCCGREHYRSZMPG-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 307.44, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: IHLGWTMHFNRKTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 349.5, ALogP 5.36, HBA 2, HBD 3, PSA 83.55, QED 0.24
Compound (SMILES): N.O=P(O)(O)C(F)(F)c1ccc2cccc(C(F)(F)P(=O)(O)O)c2c1
InChIKey: YDKFTXIKBAOKDN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Compound was evaluated for 50% inhibition of CD45 using uM)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.15, ALogP 3.29, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): CC(=O)c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: ZAAVRXQHDCCUQJ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 277.37, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC)c1-3
InChIKey: PZJGVCFSNKRINT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O
InChIKey: BYMIMTPDQNLDHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.43, ALogP 3.79, HBA 4, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OCC
InChIKey: KSAATBXYGYJAQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 401.48, ALogP 4.48, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: JVNJZVOBIKGMCU-KRPAXRBOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)O
InChIKey: VDQRCWMYDWTXDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.56, ALogP 4.91, HBA 5, HBD 1, PSA 82.06, QED 0.33
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)ccc21
InChIKey: MUKUCEZHDXXXQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 440.54, ALogP 4.82, HBA 4, HBD 2, PSA 93.06, QED 0.43