lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIKey: KPIPJHQSCPUAFZ-HKWRFOASSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.33, ALogP 1.84, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)C1
InChIKey: GCIYZIRJJOUIEX-HKWRFOASSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.33, ALogP 1.84, HBA 9, HBD 0, PSA 166.72, QED 0.3
Compound (SMILES): CCOC(=O)N1C(C)CN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIKey: WKMUUNJENPJDMW-PGMHBOJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.36, ALogP 2.23, HBA 9, HBD 0, PSA 166.72, QED 0.29
Compound (SMILES): C[C@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2[nH]1
InChIKey: ODWCBGNDDBQGRL-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 284.4, ALogP 4.21, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2[nH]1
InChIKey: ODWCBGNDDBQGRL-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 284.4, ALogP 4.21, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): C[C@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2n1C
InChIKey: XYLJEMZEMKXFCE-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 298.43, ALogP 4.22, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1cc2ccccc2n1C
InChIKey: XYLJEMZEMKXFCE-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.43, ALogP 4.22, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): C[C@H](C1CCCCC1)N(C)Cc1cc2ccccc2[nH]1
InChIKey: UKIMHUAMNKODDM-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 270.42, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)Cc1cc2ccccc2[nH]1
InChIKey: UKIMHUAMNKODDM-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 270.42, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): COc1c(NC(=O)c2cc3cc(Cl)ccc3[nH]2)ccc2c1CCC(F)(F)C2O
InChIKey: CVPMXNANIVBHTH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 406.82, ALogP 4.7, HBA 3, HBD 3, PSA 74.35, QED 0.59
Compound (SMILES): O=C(Nc1cc2c(cc1F)C(O)C(F)(F)CC2)c1cc2cc(Cl)ccc2[nH]1
InChIKey: DNJDNDACBMWVBX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.78, ALogP 4.83, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1F)CCC(F)(F)C2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: KKFGILWKPMZOMY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 394.78, ALogP 4.83, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)C2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NUFIIKLVNAEDGC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.77, ALogP 4.97, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)[C@H]2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NUFIIKLVNAEDGC-KRWDZBQOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.77, ALogP 4.97, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: XPSRUUSBAMWRQV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 364.58, ALogP 5.96, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CC1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIKey: DTQQVJLJZAQLBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 362.56, ALogP 5.57, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: KBMJTCUGAAQZDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.57, ALogP 5.97, HBA 2, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): N[C@@H](CNC(=O)[C@@H](N)CO)Cc1ccccc1
InChIKey: BDKFXCQTCZZQLZ-MNOVXSKESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 237.3, ALogP -1.01, HBA 4, HBD 4, PSA 101.37, QED 0.51
Compound (SMILES): NCCC[C@H](N)C(=O)NC[C@H](N)Cc1ccccc1
InChIKey: DJVFLDPPUKKEPD-OLZOCXBDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.37, ALogP -0.26, HBA 4, HBD 4, PSA 107.16, QED 0.52
Compound (SMILES): N[C@@H](CNC(=O)[C@@H](N)CS)Cc1ccccc1
InChIKey: COOIZJRWICLAGD-MNOVXSKESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 253.37, ALogP -0.07, HBA 4, HBD 4, PSA 81.14, QED 0.54
Compound (SMILES): NCCC(=O)NC[C@H](N)Cc1ccccc1
InChIKey: NLBBUNXLZBVJIF-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.3, ALogP 0.02, HBA 3, HBD 3, PSA 81.14, QED 0.63
Compound (SMILES): NCCCCCC(=O)NC[C@H](N)Cc1ccccc1
InChIKey: PUZANBQLKMKNQY-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 1.19, HBA 3, HBD 3, PSA 81.14, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KMHMGJITTBRABL-AWDZXFJFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 477.61, ALogP 1.34, HBA 5, HBD 4, PSA 102.57, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LTSMFEKJLOPVQW-UQAQOTMJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 491.64, ALogP 1.68, HBA 5, HBD 3, PSA 93.78, QED 0.55
Compound (SMILES): COc1ccc(C(=S)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1
InChIKey: QVFDPIDIAQCTHZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.34, ALogP 6.11, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCCC3)c1
InChIKey: WGNJGUOGXBTDMP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 209.29, ALogP 3.63, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): OC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: ROYVUWJYYRTBSK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 225.29, ALogP 2.6, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: LPKACSKZPXNEBK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 239.32, ALogP 3.25, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): CCOC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: JHSQJBKQUUEYMB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 253.34, ALogP 3.64, HBA 2, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): N#CC1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: RNYRVOLWCLUVFC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 234.3, ALogP 3.38, HBA 2, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C
InChIKey: CWFCVRFNGHBTKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 351.86, ALogP 4.45, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: CDBPVIZQDYDVOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.91, ALogP 5.23, HBA 5, HBD 2, PSA 75.11, QED 0.37
Compound (SMILES): O=C(O)CSc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1
InChIKey: DQEBGENLFNMXNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.5, ALogP 3.9, HBA 6, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)OCC
InChIKey: AFPQXHOGCQYPOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 494.66, ALogP 5.93, HBA 7, HBD 0, PSA 70.54, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCc2ccccc2)n1)C(=O)O
InChIKey: BJBAGSHQHZYGGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 407.97, ALogP 5.3, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CCOC(=O)N1CC(C)N(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIKey: IMFCSIRWESGTCM-PGMHBOJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.36, ALogP 2.23, HBA 9, HBD 0, PSA 166.72, QED 0.29
Compound (SMILES): COC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: VUWQXQXCPDFPCD-AQTBWJFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.28, ALogP 1.06, HBA 9, HBD 0, PSA 166.72, QED 0.32
Compound (SMILES): CCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: DDMQMEHUBDWPBT-HKWRFOASSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.33, ALogP 1.84, HBA 9, HBD 0, PSA 166.72, QED 0.29
Compound (SMILES): C[C@H](C1CCCCC1)N(C)Cc1cc2ccccc2n1C
InChIKey: LMEILYLLGSRVEF-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.45, ALogP 4.58, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)Cc1cc2ccccc2n1C
InChIKey: LMEILYLLGSRVEF-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 284.45, ALogP 4.58, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)[C@@H]2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NUFIIKLVNAEDGC-QGZVFWFLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.77, ALogP 4.97, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): CN(C)CCc1ccc(-c2ccc(CCN(C)C)cc2)cc1
InChIKey: NNZKEFVRSFSLAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 296.46, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1CCN(CCc2ccc(-c3ccc(CCN4CCC(C)CC4)cc3)cc2)CC1
InChIKey: CYSDCSLGWAVYPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.64, ALogP 5.9, HBA 2, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CCN1CCCCC1
InChIKey: IPENPJGNQLBYMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 362.56, ALogP 5.37, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IYOZNYWYRADTNN-CTZQYXLCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.65, ALogP 1.6, HBA 5, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YBYZHVZWINISJO-XPSCAIQQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 595.74, ALogP 2.82, HBA 5, HBD 3, PSA 110.85, QED 0.35
Compound (SMILES): N#CC1=Cc2ccc(-c3cccnc3)cc2CC1
InChIKey: ABEYVGWQDFHEFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 232.29, ALogP 3.6, HBA 2, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): CN1CCOc2cc(-c3cccnc3)ccc21
InChIKey: YBIUDQZQNQCPTN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 226.28, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): c1cncc(-c2ccc3c(c2)OCCO3)c1
InChIKey: WBKBSDQNOSGKCC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 213.24, ALogP 2.52, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2C1
InChIKey: XMIVJNDWTQQRAQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 223.27, ALogP 2.81, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc21
InChIKey: QNSOPUXDEXJMIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 209.25, ALogP 2.88, HBA 2, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)C3)c1
InChIKey: VMXXQQUNEIDJSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 253.3, ALogP 2.82, HBA 3, HBD 0, PSA 39.19, QED 0.83
Compound (SMILES): O=C1Cc2cc(-c3cccnc3)ccc2N1
InChIKey: LRXSVYIRRDZVNQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 210.24, ALogP 2.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCOc2ccccc2)n1)C(=O)O
InChIKey: CVPIGGPQTFLRRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 423.97, ALogP 5.14, HBA 6, HBD 2, PSA 84.34, QED 0.2
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCOc2ccccc2)n1)C(=O)OCC
InChIKey: GMIXMWLEAGAFJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.02, ALogP 5.62, HBA 7, HBD 1, PSA 73.34, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIKey: MLNIGXYHGQLWLD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.01, ALogP 7.06, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIKey: FQMPYBCEABTPIK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.04, ALogP 6.92, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCCCC1
InChIKey: VMHOTPJGIAYVFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 9940 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 3.92, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCCCC1
InChIKey: FVUMTXYDTUEXFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 317.39, ALogP 3.92, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCCCC1
InChIKey: VHHDPOBUOJQKKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 317.39, ALogP 3.92, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): COc1cc(-c2ccccc2O)ccc1C#N
InChIKey: LZGNSWNEFCSNST-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 225.25, ALogP 2.94, HBA 3, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): N#Cc1ccc([C@H]2CCCC[C@@H]2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-YPMHNXCESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): N#Cc1ccc(C2CCCCC2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): N#Cc1ccc([C@@H]2CCCC[C@@H]2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-AAEUAGOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells
Measurement: IC50 = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): O=P(O)(O)C(Cn1ccnc1)P(=O)(O)O
InChIKey: FBSQLNMIJFINOJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 256.09, ALogP -0.44, HBA 4, HBD 4, PSA 132.88, QED 0.54
Compound (SMILES): O=P(O)(O)C(Cn1cccn1)P(=O)(O)O
InChIKey: UUGUSMHQBIUYKQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 3069 nM (pChEMBL 5.510000228881836)
Descriptors: MW 256.09, ALogP -0.44, HBA 4, HBD 4, PSA 132.88, QED 0.54
Compound (SMILES): O=P(O)(O)C(Cn1cnc2ccccc21)P(=O)(O)O
InChIKey: ISSICOMKRRPVPD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 306.15, ALogP 0.72, HBA 4, HBD 4, PSA 132.88, QED 0.61
Compound (SMILES): O=P(O)(O)C(CSc1ncc[nH]1)P(=O)(O)O
InChIKey: KVMQBCIVXMEYRO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 288.16, ALogP 0.18, HBA 4, HBD 5, PSA 143.74, QED 0.38
Compound (SMILES): O=P(O)(O)C(Cn1cnc2cncnc21)P(=O)(O)O
InChIKey: JGHPTTVGCUEGGI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 388.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 308.13, ALogP -0.49, HBA 6, HBD 4, PSA 158.66, QED 0.55
Compound (SMILES): Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LXIUKNRDJTWBGH-XPLSERNMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 617.77, ALogP 2.92, HBA 7, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): Cc1cccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIKey: LAVCSYCCYHZRBK-VFCPCCRCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 617.77, ALogP 2.92, HBA 7, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: CJVKWQTVDIZBSG-VFCPCCRCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 617.77, ALogP 2.92, HBA 7, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): COc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JFCIKXOPSCFWBJ-ZNIFFWLPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 633.77, ALogP 2.62, HBA 8, HBD 4, PSA 137.43, QED 0.25
Compound (SMILES): COc1cccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIKey: JUVIZUPSXSIJMO-VFCPCCRCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 633.77, ALogP 2.62, HBA 8, HBD 4, PSA 137.43, QED 0.25
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: QGAHVOMMQMAYSQ-VFCPCCRCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 633.77, ALogP 2.62, HBA 8, HBD 4, PSA 137.43, QED 0.25
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2O)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZHDZQXHOQVYYCG-OIRZSGMBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 619.74, ALogP 2.31, HBA 8, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(O)c2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KSGNCVYBLWHGKD-DOWNBTJOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 619.74, ALogP 2.31, HBA 8, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(O)cc2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QQMINRBEIWYLOV-DOWNBTJOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 619.74, ALogP 2.31, HBA 8, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2CO)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: XBWSFLDHKBAMBA-XPLSERNMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 633.77, ALogP 2.1, HBA 8, HBD 5, PSA 148.43, QED 0.22
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(CO)c2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NRLFBLHYKZDHHW-VFCPCCRCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 633.77, ALogP 2.1, HBA 8, HBD 5, PSA 148.43, QED 0.22
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(CO)cc2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: RJJNWINGYKEUKL-VFCPCCRCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 633.77, ALogP 2.1, HBA 8, HBD 5, PSA 148.43, QED 0.22
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2N)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CTMJCAZSOKTPFA-VOULMWPJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 618.76, ALogP 2.19, HBA 8, HBD 5, PSA 154.22, QED 0.22
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(N)c2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LQEMUNLLUUKMPD-DOWNBTJOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 618.76, ALogP 2.19, HBA 8, HBD 5, PSA 154.22, QED 0.22
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(N)cc2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YGKGGCBHYIMPFH-DOWNBTJOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 618.76, ALogP 2.19, HBA 8, HBD 5, PSA 154.22, QED 0.22
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NJMYSVGWPKMYBH-OIRZSGMBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 648.74, ALogP 2.52, HBA 9, HBD 4, PSA 171.34, QED 0.18
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: RFMOODWRTXUAKX-DOWNBTJOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 648.74, ALogP 2.52, HBA 9, HBD 4, PSA 171.34, QED 0.18
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PABVKNPJQYYVNK-DOWNBTJOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 648.74, ALogP 2.52, HBA 9, HBD 4, PSA 171.34, QED 0.18
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(F)cccc2F)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KCNWMHBIZSWXTB-UPZHSWQNSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 639.72, ALogP 2.89, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(Cl)cccc2Cl)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: XMAMZSZKRBFNLW-UPZHSWQNSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 672.63, ALogP 3.92, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): COc1cccc(OC)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UXPUZKDVSUQPJT-GBHWDNFXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 663.79, ALogP 2.63, HBA 9, HBD 4, PSA 146.66, QED 0.23
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QPUVMQNOWWLTBU-SQKWSBCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 687.9, ALogP 4.86, HBA 7, HBD 4, PSA 128.2, QED 0.21
Compound (SMILES): Cc1cc(F)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CCRMGTSJDCJISE-RIQJEONASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 649.79, ALogP 3.36, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: RFANRLZGSPNNFF-RIQJEONASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 647.79, ALogP 2.93, HBA 8, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ABHNHNZCHPWXFW-RIQJEONASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 646.81, ALogP 2.81, HBA 8, HBD 5, PSA 154.22, QED 0.21
Compound (SMILES): CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: MFQZSFZGLACSHP-LPOYSWGPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 660.84, ALogP 3.27, HBA 8, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): Cc1cc(N(C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: MHHYVTRSEKCASG-ZYOXRPPDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 674.86, ALogP 3.29, HBA 8, HBD 4, PSA 131.44, QED 0.24
Compound (SMILES): CCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: MWCQAFKRDJYAQP-ZYOXRPPDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 674.86, ALogP 3.66, HBA 8, HBD 5, PSA 140.23, QED 0.2
Compound (SMILES): CCCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: YFOGAJAJKAWILS-SQKWSBCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 702.92, ALogP 4.44, HBA 8, HBD 5, PSA 140.23, QED 0.16
Compound (SMILES): CCCCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: MLHPSGOBOHSFGF-IVJJLKHCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 716.95, ALogP 4.83, HBA 8, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): Cc1cc(NCc2ccccn2)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IEOXTIHUYRYEJG-CTRNRRKFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 737.92, ALogP 4.23, HBA 9, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): Cc1cc(NCc2cccnc2)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HBTCIJNHNMLBFP-CTRNRRKFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 737.92, ALogP 4.23, HBA 9, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): Cc1cc(NCc2ccncc2)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LZKUFQZJJUVPHA-CTRNRRKFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 737.92, ALogP 4.23, HBA 9, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: UVENJQHDPZDEHP-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 3298.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AYUWLVFYCMKIOG-HMKFRJGISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 3320.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WXBWGRQQPWGBQN-MZQIYHLESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 3379.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WMLLHZTVAQAMGO-GLJBKCFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 3362.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WFGXRBRINCEDAP-YDPNOBBCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3421.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: XKAWNFRVBAWENI-LRDYZEAUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 3324.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OWDILLAJRMQULG-WXFSEBKWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 3383.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: KEIJHDPBOCDTAZ-NWDRABMFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3392.83