lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: BDFWFCFVBOIEON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.49, ALogP 4.91, HBA 4, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: PMQYZWMILDAHGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.84, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccoc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: WPMZRKCFTBNYRK-ZCZMFWIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.4, ALogP 2.75, HBA 4, HBD 1, PSA 45.84, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1CCCCC1)C(=O)O
InChIKey: DNUOXRXNSVLBFU-GXSJLCMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.36, ALogP 1.06, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCS)CC1CCCCC1)C(=O)O
InChIKey: PXCHRSDAXBCTFP-JQWIXIFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.43, ALogP 2.48, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O)NO
InChIKey: JWBDKOVIYGTOQN-KGLIPLIRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 334.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
InChIKey: JXMOPIDYHUYOED-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Val-Leu-Arg-pNA) for pancreatic kallikrein in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 1.84, HBA 4, HBD 4, PSA 125.5, QED 0.29
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2C
InChIKey: TUIVYXUOOMYSLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 197.28, ALogP 1.56, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: VFBJLSMNFHRHPA-GVYCEHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Phe-Pip-Arg-pNA) thrombin in vitro.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 421.45, ALogP 2.69, HBA 5, HBD 3, PSA 133.78, QED 0.14
Compound (SMILES): C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: PKBZGVVSSNNHGY-INTLEYBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Phe-Pip-Arg-pNA) thrombin in vitro.
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 449.51, ALogP 3.17, HBA 6, HBD 2, PSA 122.78, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)Cc1ccccc1N1OC(CN(C)C)CC21
InChIKey: LDUDMYAXGOQOGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)Cc2ccccc2)cc1
InChIKey: LAJCCBIGBSYJDP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 291.33, ALogP 1.69, HBA 4, HBD 1, PSA 86.46, QED 0.85
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3cccc(Cl)c3N2O1
InChIKey: IRIGJBAWLKWASO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1cccc2c1C1CC(CN(C)C)ON1c1ccccc1C2
InChIKey: ZTXJDBYCWAXXCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 205.21, ALogP 1.8, HBA 2, HBD 2, PSA 62.32, QED 0.8
Compound (SMILES): Sc1n[nH]c(-c2ccccc2)n1
InChIKey: JRLMMJNORORYPO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 177.23, ALogP 1.76, HBA 3, HBD 2, PSA 41.57, QED 0.65
Compound (SMILES): CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12
InChIKey: XNYZVNPZYYCDAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cortex homogenates.
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 447.54, ALogP 2.3, HBA 4, HBD 3, PSA 97.54, QED 0.44
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2
InChIKey: GSTSHGWHXRRCHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 183.25, ALogP 1.22, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CN(C)CC1CC2c3cccc(Cl)c3Cc3ccccc3N2O1
InChIKey: YDCWINJIBUMKOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-ZDUSSCGKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[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](OC(C)=O)[C@@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-QQBIHXAQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: YHRYSPKQPIQJCW-CMPLNLGQSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.33, ALogP 0.67, HBA 4, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: XSGCVKOBJBNXBT-JQWIXIFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.33, ALogP 0.72, HBA 4, HBD 4, PSA 115.73, QED 0.42
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BVCSPJFFWMGXSV-SCDRESIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]CTOP from Opioid receptor mu 1 in rat brain membranes, was determined from radioreceptor assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 663.79, ALogP 1.25, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VTVUYFFDQHWCTJ-SCDRESIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]CTOP from Opioid receptor mu 1 in rat brain membranes, was determined from radioreceptor assay
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UWRMXRAQAWKHPF-SCDRESIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]CTOP from Opioid receptor mu 1 in rat brain membranes, was determined from radioreceptor assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 724.7, ALogP 1.87, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Oc1c(Cc2ccccc2)ccc2ccccc12
InChIKey: CZTSOXCSVFEFIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 234.3, ALogP 4.14, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: JYZVRXBAEBBEHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of bovine cortical membranes with 1 mM GTP
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.89, ALogP 4.19, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)NO
InChIKey: SQKJVVHTCNZPPO-OLZOCXBDSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 320.35, ALogP 0.82, HBA 4, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: FRHDJQUHENOISQ-CHWSQXEVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 354.43, ALogP 1.06, HBA 5, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: XYKWNRUXCOIMFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.85, ALogP 3.98, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): c1ccc(Cn2ncc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1
InChIKey: CNSRUOBRAULBTH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.58, ALogP 4.79, HBA 6, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1
InChIKey: ZZZQDZDFSDBALW-QMMMGPOBSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.49, ALogP 0.79, HBA 10, HBD 6, PSA 201.75, QED 0.28
Compound (SMILES): Cc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QSMJJFQXDNSFGZ-JTQLQIEISA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 469.55, ALogP 1.49, HBA 10, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): CCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: WFOGFFUOUQDJDE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.28, ALogP 1.25, HBA 4, HBD 1, PSA 86.46, QED 0.79
Compound (SMILES): CN1C2CCCC1C(OC(=O)c1ccccc1)C2
InChIKey: ARWACDLWRNGONO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCCSc1c(N)nc(N)nc1O
InChIKey: RPXDQPDLDPKBHG-VIFPVBQESA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 469.55, ALogP 1.49, HBA 10, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: DQHKQRXAVNDAFY-UWXQCODUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 889.63, ALogP 8.03, HBA 8, HBD 2, PSA 134.71, QED 0.09
Compound (SMILES): COc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: KFECAAIEDLDQPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): O=C(c1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: TVPYSIMEYHFHLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 370.5, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)NO)cc1
InChIKey: YPCPCLGFXANQDQ-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 330.41, ALogP 1.24, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1
InChIKey: NQIQMFMYULMMGE-VIFPVBQESA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)
Measurement: Kd = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 455.52, ALogP 1.18, HBA 10, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): O=C(CCCN1CCC(Nc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: VIDNPNWVAFWCNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.44, ALogP 4.37, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccccc1C#CCO/N=C1\CN2CCC1C2
InChIKey: WUUNJWKXMYQQPX-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): Fc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: IGNCXXVRIFRQNM-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 258.3, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): Fc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: LBEPAYHAANAFQE-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 258.3, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COc1cccc2c(=O)n3c(nc12)-c1[nH]c2ccccc2c1CC3
InChIKey: HUQHSJJIKVPMHA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): Fc1ccccc1C#CCO/N=C1\CN2CCC1C2
InChIKey: OESVJCHGVUTKBW-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 258.3, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFLSUTLOMIEDAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.52, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)OCC(Cl)(Cl)Cl)C2
InChIKey: RZSWLEFBXTVYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.61, ALogP 3.14, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)C1CCCCC1)C2
InChIKey: OALBGXZFCMPEGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 251.37, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1cccc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: FQVDJZWFSZSGGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): COc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: DMFYILRTMAAJKX-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CCCCc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
InChIKey: LNBVHJLZRNNBFZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.91, ALogP 6.8, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
InChIKey: IOUZABLRGQPIJC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.91, ALogP 6.76, HBA 2, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XOIYTVPNOPJGPV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.9, ALogP 7.13, HBA 2, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): COc1ccc2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3
InChIKey: POMASUJAYQAJQZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): C/C(C#Cc1ccccc1)=C\CO/N=C1\CN2CCC1C2
InChIKey: FYVBKGRFGASYCS-YYWHJSAJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.37, ALogP 2.69, HBA 3, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): CCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: FNFANTDRCKMQMY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 221.26, ALogP 1.66, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(I)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VRSHGZMFXJHCDY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.7, ALogP 6.06, HBA 2, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Clc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: QHCKLZMSWSJPAW-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.75, ALogP 2.4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): Oc1c2ccccc2nc2c3nc4ccccc4c-3ccn12
InChIKey: QOVHTUGVMJSCMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 285.31, ALogP 3.85, HBA 4, HBD 1, PSA 50.42, QED 0.44
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccccc2)cc1
InChIKey: NITHMFXIRVGRJD-GDNBJRDFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1043.9 nM (pChEMBL 5.980000019073486)
Descriptors: MW 311.36, ALogP 3.79, HBA 3, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: HJOOQUSWJJHORA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.52, ALogP 4.99, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: LHSWHRHCIOMFRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.55, ALogP 5.32, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: MKMUIMIVJSNWCJ-ZWRJDUBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 269.34, ALogP 1.49, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Br)s3)nc2-c2ccncc2)cc1
InChIKey: NBCXZLPCCIVOKY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.28, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(=O)c2ccc(O)cc2o1
InChIKey: RKIMFICEWCXBCE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase (HPAR)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.8
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccsc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: AQBOBFADHSBHCU-ZCZMFWIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.47, ALogP 3.22, HBA 4, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccco6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: PMCBOIGZSINBJD-OBRACTJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.4, ALogP 2.75, HBA 4, HBD 1, PSA 45.84, QED 0.81
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)SCCN12
InChIKey: CTGFADZNCCTVMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibitory activity against HIV-1 Reverse Transcriptase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 267.35, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: GIHASMBCZZCZMC-HZMZCJTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.38, ALogP 1.7, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): C#C/C(C)=C/CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-HILYARATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: SOTPKNTZHGXCSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 384.52, ALogP 4.93, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JOPXNGPVIWEQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 500.42, ALogP 5.73, HBA 5, HBD 0, PSA 66.69, QED 0.32
Compound (SMILES): CC(=O)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: SQVDABXKZMOOSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.32, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(C1CCC1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: KROLNNVAILXBJV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.39, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(C1CCC1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: DSJSFUZSKADELN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.49, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: CWNABBKUCKBPHJ-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 285.3, ALogP 1.65, HBA 5, HBD 0, PSA 67.97, QED 0.37
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: FRBGIYHCCJKHFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.94, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)cc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: DWNCOSUKQGWVJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.39, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): O=C(c1cccs1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: USJBKAJGBOUZJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.52, ALogP 5.06, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): C=CCO/N=C1\CN2CCC1C2
InChIKey: HZBFWEFEEQOAMW-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 166.22, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.35
Compound (SMILES): C#C/C(C)=C\CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-FCHMPZTMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c3ccccc3)CS(=O)(=O)C12
InChIKey: CPRSGZFVRKAHPN-MYJWUSKBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.53, ALogP 0.67, HBA 8, HBD 0, PSA 124.12, QED 0.47
Compound (SMILES): Cc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: IYOSOYKZMYVRLK-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.33, ALogP 2.05, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): Clc1ccccc1C#CCO/N=C1\CN2CCC1C2
InChIKey: QVQXOEJQGXTXJX-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 274.75, ALogP 2.4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): O=C(c1ccco1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: GDPJXHFICUEJBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.46, ALogP 4.59, HBA 3, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): C[C@@H](NCc1cc(Br)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: DPFHVUSPVHRVFL-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for its binding affinity for the glycine binding site on N-methyl-D-aspartate glutamate receptor by using [3H]MDL-105519 binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.12, ALogP 1.42, HBA 6, HBD 5, PSA 135.8, QED 0.5
Compound (SMILES): c1ccc(CCCNCCCN(CCCCN(CCCNCCCc2ccccc2)CCCc2ccccc2)CCCc2ccccc2)cc1
InChIKey: FHTXMIMSGWRIMV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 675.06, ALogP 8.86, HBA 4, HBD 2, PSA 30.54, QED 0.06
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: The compound was tested for binding affinity against isolated N-domain of Heat shock protein HSP 90
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JFUYPMPSSHRFOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.97, ALogP 5.71, HBA 3, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3cccc(Cl)c3)C2)cc(OC)c1OC
InChIKey: VJGOUBCAZPOTIY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 606.16, ALogP 5.06, HBA 6, HBD 1, PSA 94.33, QED 0.35
Compound (SMILES): CCc1c(-c2ccc(OCCN3CCCCC3)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: SMYDPKRFVHAWET-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from Estrogen receptor beta
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 483.61, ALogP 7.12, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OC)cc1
InChIKey: JKVAFNSXXFFLKN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from Estrogen receptor beta
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 386.45, ALogP 6.26, HBA 4, HBD 2, PSA 62.83, QED 0.42
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: JGJPGWCZPKIATB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from Estrogen receptor beta
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.64, ALogP 7.51, HBA 5, HBD 2, PSA 66.07, QED 0.25
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: XJOWNNNBRMDSFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.94, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: CHMIKIFFWBMPHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.39, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: OAJSYSKCXTXABR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from Estrogen receptor beta
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 483.61, ALogP 7.12, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: WCIBOXFOUGQLFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.43, ALogP 4.52, HBA 3, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccccc1)CC2
InChIKey: ZMPJCXQJCGGYPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 2.88, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)NCCN4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: VDMSRLSDKANFQZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 753.77, ALogP 5.68, HBA 8, HBD 1, PSA 92.81, QED 0.24
Compound (SMILES): CCCCOC(=O)C(=O)Nc1[nH]cnc1C(N)=O
InChIKey: WMCHGBPYKARBDS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 254.25, ALogP -0.21, HBA 5, HBD 3, PSA 127.17, QED 0.38
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnnn3C)CS(=O)(=O)C12
InChIKey: FOCOSUSRSGEMIY-NUHJPDEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.5, ALogP -0.49, HBA 11, HBD 0, PSA 133.58, QED 0.34
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccccc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: AFAUDWQMESQGPR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from Estrogen receptor beta
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 467.61, ALogP 7.41, HBA 4, HBD 1, PSA 45.84, QED 0.29
Compound (SMILES): CN(C)CC1CC2c3cccc(C(F)(F)F)c3Cc3ccccc3N2O1
InChIKey: MMEQHMVQEKIHIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN(C)CC1CC2c3cc(C(F)(F)F)ccc3Cc3ccccc3N2O1
InChIKey: WPLHYZJLPBROHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CO2)cc1
InChIKey: JFMAZBIWGGSVJX-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CCCCCCOC(=O)C(=O)Nc1[nH]cnc1C(N)=O
InChIKey: LUDUEYCBSMFBHS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.3, ALogP 0.57, HBA 5, HBD 3, PSA 127.17, QED 0.38