lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)[nH]2)cc1
InChIKey: NLYYZWPKTIYUOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 303.37, ALogP 2.92, HBA 2, HBD 5, PSA 115.53, QED 0.38
Compound (SMILES): N=C(N)c1ccc(C2=Cc3ccc(C(=N)N)cc3C2)cc1
InChIKey: KMRREDJDPNDZJC-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.34, ALogP 2.35, HBA 2, HBD 4, PSA 99.74, QED 0.51
Compound (SMILES): Nc1ccc(N)c([N+](=O)[O-])c1
InChIKey: HVHNMNGARPCGGD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 153.14, ALogP 0.76, HBA 4, HBD 2, PSA 95.18, QED 0.35
Compound (SMILES): CC1SC(=O)C(C)N(C2CCCC2)C1=O
InChIKey: AEUNLQOVYCFCBB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 227.33, ALogP 1.81, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CC1SC(=O)CN(C2CCCC2)C1=O
InChIKey: ZQWCCXOGVKDRQB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 213.3, ALogP 1.42, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CC1Nc2ccc(-c3csc(C#N)c3)cc2C2(CCCCC2)O1
InChIKey: ORBICRUQXVLSEE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.45, ALogP 5.23, HBA 4, HBD 1, PSA 45.05, QED 0.78
Compound (SMILES): CCCSc1nsnc1C1=CCN(C)CC1
InChIKey: MRQUPRPEAWUIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 was determined by measuring its ability to displace [3H]-AF-DX 384 from rat heart membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 255.41, ALogP 2.76, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CC(S)C(=O)N1CSC[C@H]1C(=O)O
InChIKey: LXQJJKNBGQICEQ-AKGZTFGVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 0.29, HBA 4, HBD 2, PSA 57.61, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus sialidase activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Average Binding Constant for MKNK2; NA=Not Active at 10 uM
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3s2)cc1
InChIKey: SPCBWDMYJMBYDT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 294.38, ALogP 3.14, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)cc1Cl
InChIKey: BHKHERHIEAOOFN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration for NS5B RNA-dependent RNA polymerase of Hepatitis C virus
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.93, ALogP 5.18, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1C(O)O[C@H](C(O)CO)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: GTBAGSPQZSDAOI-TVARTVTISA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition constant against beta-galactosidase enzyme of jack bean was reported
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 762.76
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VPKWAUQGXHGIAK-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.73, ALogP 4.62, HBA 7, HBD 0, PSA 79.39, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cnc2c1
InChIKey: XPAZGLFMMUODDK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 126000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ICJUBDNDCIISKF-ICDZXHCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.58, ALogP 2.26, HBA 5, HBD 3, PSA 121.96, QED 0.48
Compound (SMILES): CCCN(CCc1ccc(C(C)C)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: XSLMSJXDVXJCAZ-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.53, ALogP 1.79, HBA 5, HBD 3, PSA 121.96, QED 0.55
Compound (SMILES): CCCN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: GECSHGIJOCAZTF-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.34, ALogP 1.97, HBA 5, HBD 3, PSA 121.96, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCCC3)c2c1F
InChIKey: FJCRAYWNOXUYOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor was determined using [125I]- DOI as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.33, ALogP 2.95, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: GQYQVRLKCQSBAG-QOVNPHLHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki ~ 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 613.84, ALogP 2.63, HBA 7, HBD 6, PSA 174.96, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIKey: LOTKRQAVGJMPNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 186.1, ALogP 1.64, HBA 4, HBD 0, PSA 86.28, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1
InChIKey: DOETVZCFKJCYJV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 329.41, ALogP 2.53, HBA 4, HBD 3, PSA 64.57, QED 0.69
Compound (SMILES): O=C1CN(C2CCCC2)C(=O)c2ccccc2S1
InChIKey: RTGJXGFVEKGEKC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 261.35, ALogP 2.7, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.02, ALogP 1.85, HBA 5, HBD 1, PSA 112.3, QED 0.5
Compound (SMILES): N=C(N)c1cccc(-c2cc3ccc(C(=N)N)cc3[nH]2)c1
InChIKey: HWDXVWOFJNCWDQ-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): CC(O)[C@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: VHRKITOGRLSBJD-ALKRTJFJSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 279.26, ALogP -0.93, HBA 9, HBD 2, PSA 133.22, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: IIUAWCCXDOSKBI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound tested for inhibition of human liver cathepsin B
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.53, ALogP 2.46, HBA 4, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): N=C(N)c1ccc(-c2cc3cc(C(=N)N)ccc3[nH]2)cc1
InChIKey: JUOBNLRIOAUTBJ-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): N=C(N)c1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: IKKOIDXPCLTTKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): C[C@@H]1SC(=O)[C@@]2(C)Cc3ccccc3CN2C1=O
InChIKey: LSFYYMKSZJZJFS-LKFCYVNXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.35, ALogP 1.99, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC1CSC(=O)CN(C2CC3CCC2C3)C1=O
InChIKey: YNMYWLLFWVJYPI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 253.37, ALogP 1.91, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CCCCCSc1nsnc1C1=CCN(C)CC1
InChIKey: IJXNFEZWMGRDBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 was determined by measuring its ability to displace [3H]-AF-DX 384 from rat heart membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.47, ALogP 3.54, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: UDRRUYFFMTVMGM-XWUOBKMESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 514.71, ALogP 2.48, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: JTZSUTRATHTTMW-NKILSJRUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki ~ 0.1 nM (pChEMBL 10)
Descriptors: MW 597.84, ALogP 2.26, HBA 6, HBD 6, PSA 165.73, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc2c3c(cccc13)CC2
InChIKey: CUARLQDWYSRQDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 199.21, ALogP 2.85, HBA 2, HBD 0, PSA 43.14, QED 0.52
Compound (SMILES): CC1SC(=O)C2N(C1=O)C(C)(C)SC2(C)C
InChIKey: CEZPOFIGLMNQMP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 259.4, ALogP 2.11, HBA 4, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
InChIKey: CARJPEPCULYFFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Dissociation constant for binding to SH2 domain of Fyn protein kinase
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 246.2, ALogP 0.33, HBA 4, HBD 3, PSA 128.97, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
InChIKey: ULALSFRIGPMWRS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 218.17, ALogP 2.66, HBA 4, HBD 0, PSA 86.28, QED 0.57
Compound (SMILES): CCCN(CCc1ccc(OC)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: YXVWZXNBJBBMNW-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.48, ALogP 0.68, HBA 6, HBD 3, PSA 131.19, QED 0.54
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIKey: HDVGAFBXTXDYIB-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCO)CCc1ccccc1
InChIKey: WZTMLZINVZPVKQ-USXIJHARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.42, ALogP -0.75, HBA 6, HBD 4, PSA 142.19, QED 0.46
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)NCCC(=O)NC(=O)CC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: JJQWVZQORPAIOI-UYHKVULASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1336.9
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: FATJWYJOBYMHIG-RBKNUOTDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1303.92
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)C1CC1
InChIKey: QNEUCNRFTPZVRD-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 387.44, ALogP 0.42, HBA 5, HBD 3, PSA 121.96, QED 0.62
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: GAPMKPJLXUBNFU-UCPOHXDKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 491.42, ALogP 2.15, HBA 6, HBD 3, PSA 127.23, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1
InChIKey: GYPPIEREXAQSDJ-FCRIIEAOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 591.54, ALogP 3.71, HBA 7, HBD 3, PSA 139.54, QED 0.45
Compound (SMILES): O=C(NC1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: WFOISWYQSFBGNC-MGURPGMTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 541.72, ALogP 2.83, HBA 5, HBD 3, PSA 124.26, QED 0.45
Compound (SMILES): c1cc(-c2cc3ccc(C4=NCCN4)cc3s2)ccc1C1=NCCN1
InChIKey: XEZBSEOSEVYUJO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 2, PSA 48.78, QED 0.76
Compound (SMILES): CCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: MWFDJWINITVGDL-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.58, ALogP 1.49, HBA 5, HBD 4, PSA 160.34, QED 0.18
Compound (SMILES): CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NCCC(C)C)C(C)C
InChIKey: HFNUOOUZQYGIIA-CHLMOITFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 512.74, ALogP 2.51, HBA 5, HBD 5, PSA 136.63, QED 0.2
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)CC(N)=O
InChIKey: QMXYIEGAVKPOCQ-IAOVAPTHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 404.42, ALogP -1.26, HBA 6, HBD 4, PSA 165.05, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(N)=O)c(C)cc1Cl
InChIKey: AVLUOOBKRNWXAE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.94, ALogP 4.59, HBA 4, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): CCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NCCC(C)C)C(C)C
InChIKey: UKUNJMCKBATEQU-MYKLWJCRSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): Oc1ccc(Cn2ccnc2)cc1
InChIKey: ZEFROCQEWXHIEP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 2496 nM (pChEMBL 5.599999904632568)
Descriptors: MW 174.2, ALogP 1.64, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: YATITYZYEBKANM-FCRIIEAOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 564.51, ALogP 4.06, HBA 5, HBD 3, PSA 116.42, QED 0.47
Compound (SMILES): Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: IJMROTSXJSMTPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.24, ALogP 2.75, HBA 3, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): C[C@@H]1CSC(=O)[C@@H]2CCCN2C1=O
InChIKey: JVPVQBQELZYSHH-RQJHMYQMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 199.27, ALogP 0.89, HBA 3, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CC1CSC(=O)C2N(C1=O)C(C)(C)SC2(C)C
InChIKey: XAOYXMFOFWTGGV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.42, ALogP 2.35, HBA 4, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CC1CSC(=O)[C@@H]2CSCN2C1=O
InChIKey: ORZHASRWVCKXBQ-GDVGLLTNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 217.31, ALogP 0.8, HBA 4, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1
InChIKey: MSTIGXVQOTXJJI-PBJPIWIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 571.72, ALogP 4.35, HBA 5, HBD 3, PSA 116.42, QED 0.37
Compound (SMILES): N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: PNWAKRHNXBWAAE-UCPOHXDKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 464.4, ALogP 2.5, HBA 4, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1
InChIKey: KMAQZIILEGKYQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 157.56, ALogP 2.25, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): COc1ccccc1[N+](=O)[O-]
InChIKey: CFBYEGUGFPZCNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 153.14, ALogP 1.6, HBA 3, HBD 0, PSA 52.37, QED 0.48
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2cc[nH]c2c1
InChIKey: UBGPDXBWWMOSCV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nccn2c1C
InChIKey: YTPXTRPVTXEMKM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 430.51, ALogP 2.48, HBA 7, HBD 2, PSA 93.32, QED 0.45
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH]c2nccc-2c1
InChIKey: FQFUEKXENRORAN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 416.49, ALogP 2.35, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)cc1
InChIKey: TWSUYVHDYBVBRD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.5, ALogP 4.33, HBA 5, HBD 3, PSA 73.8, QED 0.45
Compound (SMILES): N=C(N)c1ccc2oc(/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: MBFLUZMECMTQLU-ONEGZZNKSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 344.37, ALogP 3.92, HBA 4, HBD 4, PSA 126.02, QED 0.33
Compound (SMILES): Cc1ccc(N2CC(=O)SC(C)C2=O)cc1
InChIKey: SZFMDGRCXDEKOK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 235.31, ALogP 1.99, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CCC1CCC(CC)N1C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: JYEFPZPGDOKWJK-UCIIXRRMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 353.42, ALogP 0.37, HBA 5, HBD 3, PSA 121.96, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1[C@@H](C(=O)N2C(C)CCC2C)OC(C(=O)O)=C[C@@H]1N
InChIKey: PHYBFKLXQMCMNU-GECNWIMGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)C)C(C)C
InChIKey: GYFYDANKVUKCLT-XWUOBKMESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484.68, ALogP 1.73, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc3c4c2O[C@H]2c5[nH]c6ccccc6c5C[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c1
InChIKey: YTLGAZWZLBXUKJ-OUDZLNJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu receptor in rat brain.
Measurement: Ki > 5682 nM (pChEMBL 5.244999885559082)
Descriptors: MW 504.63, ALogP 5.54, HBA 4, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)N(C(=O)c3ccc(F)cc3)c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: MBPOELUZVMXXFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 678.78, ALogP 7.47, HBA 5, HBD 0, PSA 81.24, QED 0.13
Compound (SMILES): CCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: FYZHNHNZEAXWTL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 543.69, ALogP 5.4, HBA 6, HBD 1, PSA 98.13, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: CARKHHAGVCVTHK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)n1
InChIKey: FVNMINQJTGPNFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.37, ALogP 0.85, HBA 6, HBD 0, PSA 90.4, QED 0.75
Compound (SMILES): CCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: CKABNURNABKRSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)
Measurement: Ki = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.58, ALogP 4.41, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): Oc1cccc(-c2ccc3c4c2O[C@H]2c5[nH]c6ccccc6c5C[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c1
InChIKey: RYVAAONGSGXIGR-SSHYCOHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu receptor in rat brain.
Measurement: Ki > 5682 nM (pChEMBL 5.244999885559082)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): C1=NCC(CC2=Cc3ccccc3C2)N1
InChIKey: GUPWRPLQLXQSFV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 198.27, ALogP 2.02, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CC1(C)CC(CC2CN=CN2)=Cc2ccccc21
InChIKey: VUEUPAZWNIDHOX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 240.35, ALogP 3.14, HBA 2, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): C1=NC(CC2CCc3ccccc3O2)CN1
InChIKey: AGDPTWNZMXTMAR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(-c5ccco5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GIRHPTYKUIOUEX-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu receptor in rat brain.
Measurement: Ki > 5682 nM (pChEMBL 5.244999885559082)
Descriptors: MW 464.57, ALogP 5.13, HBA 4, HBD 2, PSA 61.63, QED 0.44
Compound (SMILES): NC1=NC(CC2=Cc3ccccc3CC2)CO1
InChIKey: BNCBCRBRCBDEDS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 228.29, ALogP 2.12, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIKey: NJBBLOIWMSYVCQ-VZTVMPNDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 667.85, ALogP 2.37, HBA 9, HBD 4, PSA 149.96, QED 0.22
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
InChIKey: LJKDPVVOUWUHCQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIKey: NTBYINQTYWZXLH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 192, ALogP 2.9, HBA 2, HBD 0, PSA 43.14, QED 0.51
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nccn2c1
InChIKey: QARABYRKGZNAQC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 416.49, ALogP 2.17, HBA 7, HBD 2, PSA 93.32, QED 0.46
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1
InChIKey: XNRCIHFSXZHLHE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 416.49, ALogP 2.4, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2n1
InChIKey: QRGDNHLJRQSUMJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 416.49, ALogP 2.4, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): C=Cc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JKBOCGBMQDHFHI-CSZVXOJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu receptor in rat brain.
Measurement: Ki > 5682 nM (pChEMBL 5.244999885559082)
Descriptors: MW 424.54, ALogP 4.51, HBA 3, HBD 2, PSA 48.49, QED 0.65
Compound (SMILES): O=[N+]([O-])c1c2ccccc2cc2ccccc12
InChIKey: LSIKFJXEYJIZNB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 3.9, HBA 2, HBD 0, PSA 43.14, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Cl
InChIKey: QUIMTLZDMCNYGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192, ALogP 2.9, HBA 2, HBD 0, PSA 43.14, QED 0.51
Compound (SMILES): Cc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HNCUVZVXDCZORK-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu receptor in rat brain.
Measurement: Ki > 5682 nM (pChEMBL 5.244999885559082)
Descriptors: MW 412.53, ALogP 4.18, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): C1=NCC(CC2COc3ccccc3O2)N1
InChIKey: XASXBQFKHVVYHY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.22, HBA 4, HBD 1, PSA 42.85, QED 0.81
Compound (SMILES): C1=NCC(CC2=Cc3ccccc3OC2)N1
InChIKey: AHXKOBNBPUNQDW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 214.27, ALogP 1.85, HBA 3, HBD 1, PSA 33.62, QED 0.81
Compound (SMILES): CC1CSC(=O)CN(C2CCCC2)C1=O
InChIKey: AYSALTYZLDDUNG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 227.33, ALogP 1.67, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: GOWBQXLGPORSCM-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.55, ALogP 2.33, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C
InChIKey: OUWLUUSDBBECSH-XWUOBKMESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 500.68, ALogP 2.09, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIKey: RDJAWWYVMFGZHT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.53, HBA 4, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): Fc1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: WWUPWXOAAVDTKR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): Cc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: RCVCPNOVWAAUOC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): COc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: OMVHNYLXKNAIID-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 33.62, QED 0.88
Compound (SMILES): Fc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: WPIIASRYSZGPAA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ASNQSZJOFVXRRJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 593.75, ALogP 6.7, HBA 6, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)CC2)cc1
InChIKey: MRNHPVCRZIKMQD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 571.74, ALogP 6.18, HBA 6, HBD 1, PSA 98.13, QED 0.25
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCCN)cc1
InChIKey: APDGVEGUUYCZSS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 602.8, ALogP 5.9, HBA 7, HBD 2, PSA 124.15, QED 0.17
Compound (SMILES): CCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCC(=O)O)cc1
InChIKey: ABSJDIWFRVISBD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 603.74, ALogP 5.64, HBA 7, HBD 2, PSA 135.43, QED 0.19
Compound (SMILES): N=C(N)c1ccc2oc(-c3ccc(N)cc3)cc2c1
InChIKey: JFAQOOBELVSFLA-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 251.29, ALogP 2.97, HBA 3, HBD 3, PSA 89.03, QED 0.37
Compound (SMILES): CCCN(CCc1ccccc1OC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: XISPDBALALKGMY-KFKAGJAMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.48, ALogP 0.68, HBA 6, HBD 3, PSA 131.19, QED 0.54
Compound (SMILES): C1=NC[C@]2(CC[C@@H]3Cc4ccccc4C[C@H]3C2)N1
InChIKey: BAMMEMQIAYAJNE-OWCLPIDISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.35, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: HLBLWEWZXPIGSM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.64, HBA 3, HBD 2, PSA 61.27, QED 0.73
Compound (SMILES): CCOC(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: DSPWOPXVRYCAHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 418.49, ALogP 5.43, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CCOC(Cc1ccc(OCCC2Sc3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: TUADPXVZIXAGBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.56, ALogP 6.13, HBA 5, HBD 1, PSA 64.99, QED 0.42