lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(Cc2nnn[nH]2)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JGKCWFOANMYOKQ-HPSWDUTRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1056.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(C(F)(F)C(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSZLUJBCKBUSHL-WYLITWLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1068.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(CC(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCPYNLLVOHQCFM-HPSWDUTRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1032.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(C(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KMBZDSDELKUPOP-WYLITWLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1018.18
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N=[N+]=[N-])c([125I])c1
InChIKey: RBKOVSVWZBUZBV-FBVTZSEWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The equilibrium binding constant to pig cerebral cortex membranes was measured
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 724.6, ALogP 6.77, HBA 5, HBD 4, PSA 169.28, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(-c2nn[nH]n2)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILOSQOBMIQVKSA-BGBFCPIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1042.21
Compound (SMILES): COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-XIEZEKGWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12
InChIKey: WFJNHVWTKZUUTR-NAHPKXJFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.41, ALogP 3.39, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-AREIWFIDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Apparent inhibitory constant (Ki) for Bufuralol 1'-hydroxylation by human liver microsomes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(Cl)cc12
InChIKey: AWZHJGVWKOVYJV-JGXKMEKASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.84, ALogP 3.82, HBA 3, HBD 1, PSA 36.36, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-HUZRFOFRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 4843 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1096.35
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIKey: HMXSDCGHXDOQAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 465.57, ALogP 4.48, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): CC[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: QNDUUBVQYBBRBW-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.32, ALogP 4.04, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-ONGXEEELSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCC(=O)N1c2ccccc2OC[C@@H]2CN(CCc3ccccc3)CCC21
InChIKey: XJZCYMONKQXDLC-XJDOXCRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested in vitro for binding affinity towards mu opioid receptor by measuring displacement of [3H]DAGO from guinea pig brain membranes
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 364.49, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PPLPBEAPQUBYJP-UUOKFMHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 317.76, ALogP -0.61, HBA 9, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCN[C@@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-CYBMUJFWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1A adrenergic receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1
InChIKey: PPVYIILPSPTLOM-JLMDMGSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.49, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC2OC(CO)[C@H](O)C(O)C2O)C=C[C@H]3[C@H]1C5
InChIKey: ODKXLSXYVBVRMS-BIUAVGQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 447.48, ALogP -0.98, HBA 9, HBD 5, PSA 132.08, QED 0.37
Compound (SMILES): O.O=C(O)Cc1nn(Cc2nc3c(ccc4ccccc43)s2)c(=O)c2ccc(Cl)cc12
InChIKey: PHAFWTHONARKNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.89, ALogP 4.49, HBA 6, HBD 1, PSA 85.08, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O[C@@H]1CCCC[C@H]1CN1CCC(c2ccccc2)CC1
InChIKey: RXFQMDZDBCAQHP-ZWKOTPCHSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.42, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc21
InChIKey: PRRJHDLIZGFHHO-ZRJFKUPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 34.28 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.69, ALogP 5.54, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: FXXZRFUMSFDETL-GMGKCLIBSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 921.02, ALogP -3.4, HBA 13, HBD 13, PSA 396.74, QED 0.04
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIKey: AHYHTSYNOHNUSH-ZHKILOBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 402.49, ALogP 2.29, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIKey: VXFJYXUZANRPDJ-WGNBPIHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21
InChIKey: LHJWQVJJSYPRIX-AWEZNQCLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards Thromboxane A2/ Prostaglandin H2 receptor in human platelet membranes using [125I]- as the radioligand.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 371.84, ALogP 5.38, HBA 2, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): [NH-]C(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1.[Na+]
InChIKey: JZCGPBYKVVWUII-XQKZEKTMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.34, ALogP -2.66, HBA 6, HBD 1, PSA 144.79, QED 0.35
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCCC(=O)NC23CC4(CCC=O)CC(CCC=O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIKey: AEGCHBYDTAPSAE-SZOGVEBJSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1727.01
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIKey: KPKMTSATOWSVFQ-PHKAZHMYSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1296.42
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCCC(=O)NC23CC4(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIKey: MAGIALKFPWCMCQ-SCYSCQGCSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2345.43
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/Nc4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NC23CC4(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccccc21.[Na+]
InChIKey: AGBWUIJTYUEDNH-YSJBWHNZSA-M
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in Tris-buffered saline buffer
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1935.97
Compound (SMILES): C[C@H](NCCN(C)C)[C@@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: OQLPSYJNZRYLOQ-UONCKOPHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.58, ALogP 4.4, HBA 3, HBD 2, PSA 35.5, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC(OC(=O)CC)C(C)C)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: FZDSBJOHGSZPSZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 604.11, ALogP 6.14, HBA 10, HBD 1, PSA 129.81, QED 0.13
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC(OC(=O)C(C)C)C(C)C)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: XLRYFYJKADIESV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 618.14, ALogP 6.39, HBA 10, HBD 1, PSA 129.81, QED 0.13
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)Oc2ccc3c(c2)CCC3)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: WAPZBKPVSXBSLV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 592.1, ALogP 6.76, HBA 8, HBD 1, PSA 103.51, QED 0.15
Compound (SMILES): O=S1(=O)CCCCN1c1nc(/C([O-])=N/Cc2ccc(F)cc2)c([O-])c2ncccc12.[Mg+2]
InChIKey: KTBDJFFJSTXOGW-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC(OC(=O)C(C)(C)C)C(C)C)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: NHECINGBSWBLBX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 632.16, ALogP 6.78, HBA 10, HBD 1, PSA 129.81, QED 0.12
Compound (SMILES): CCCCOC(=O)c1c(Cl)nc(CCCC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: HUNVWGARJLWYNQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 532.05, ALogP 6.01, HBA 8, HBD 1, PSA 103.51, QED 0.17
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC(C)OC(C)=O)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
InChIKey: SSAMTWNRZKVBBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 562.03, ALogP 5.12, HBA 10, HBD 1, PSA 129.81, QED 0.18
Compound (SMILES): CC1(C)CC(=O)NN=C1c1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1.[K+]
InChIKey: JXTFAEDVTWVPGJ-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.61, ALogP 5.06, HBA 7, HBD 2, PSA 113.74, QED 0.33
Compound (SMILES): CN(C)C(=O)CN1N=C(c2ccc3nc(C4CC4)n(Cc4ccc(-c5ccccc5-c5nn[n-]n5)cc4)c3c2)C(C)(C)CC1=O.[K+]
InChIKey: ZTXYJFZUVXYNJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 601.72, ALogP 4.86, HBA 8, HBD 1, PSA 125.26, QED 0.27
Compound (SMILES): CCCc1nc2ccc(C3=NN(CC(=O)N(C)C)C(=O)CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[K+]
InChIKey: AJCJZKWWCCQIKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.68, ALogP 4.3, HBA 8, HBD 1, PSA 125.26, QED 0.28
Compound (SMILES): CCc1nc2ccc(C3=NN(CC(=O)N(C)C)C(=O)CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[K+]
InChIKey: RLVPRKLJFKPLHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.65, ALogP 3.91, HBA 8, HBD 1, PSA 125.26, QED 0.31
Compound (SMILES): CC1CC(=O)N(CC(=O)N(C)C)N=C1c1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1.[K+]
InChIKey: ARMUTPYJBOKNOL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.69, ALogP 4.47, HBA 8, HBD 1, PSA 125.26, QED 0.29
Compound (SMILES): CN(C)C(=O)CN1N=C(c2ccc3nc(C4CC4)n(Cc4ccc(-c5ccccc5-c5nn[n-]n5)cc4)c3c2)CCC1=O.[K+]
InChIKey: MABHAVNOQGUHON-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.66, ALogP 4.22, HBA 8, HBD 1, PSA 125.26, QED 0.3
Compound (SMILES): CC#CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: DGLLKUNEXNPPKP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.49, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Br)cc1
InChIKey: SDUIBQUHAWOZIT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.13, ALogP 2.33, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CCC(=O)Nc1ccc(Br)cc1
InChIKey: OKCYFRFBRDYTRP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 228.09, ALogP 2.8, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C=CC(=O)NCc1ccc(Br)cc1
InChIKey: DXNWOQPYTAASAH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 240.1, ALogP 2.25, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(Br)c1
InChIKey: PAJMSUNTWHMLKC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 226.07, ALogP 2.57, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccccc1Br
InChIKey: SQBJWIXWJHGHDP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 226.07, ALogP 2.57, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(F)cc1
InChIKey: LVCGCAYBLBKRDP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 165.17, ALogP 1.95, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YWRDIVXHYHFOLT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.35, ALogP 1.6, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): C=CC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIKey: GCOCQIBISUCPRC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.27, ALogP 1.21, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DFKKBOJXPCXEGX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 192.17, ALogP 1.72, HBA 3, HBD 1, PSA 72.24, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ZPVTVYQBEBQWPK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 215.17, ALogP 2.83, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccccc1
InChIKey: BPCNEKWROYSOLT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 147.18, ALogP 1.81, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C)cc1
InChIKey: CNXASKVINSMOTB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 161.2, ALogP 2.12, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: IHBGOWJVCCERSM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 429.5, ALogP 2.45, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1
InChIKey: WAZOFYYWAQHTQZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.49, ALogP 1.83, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1)C1CO1
InChIKey: HDMZPCXSXVOXQD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.49, ALogP 1.05, HBA 5, HBD 1, PSA 99.32, QED 0.74
Compound (SMILES): C=C(F)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RYJDJXDAMLLKPL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.47, ALogP 2.35, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: OVXSVHQNHMVICI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: SHCJWHFUIJXQQX-WAYWQWQTSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: SHCJWHFUIJXQQX-AATRIKPKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C/C=C(\C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: IHOCALMSRARKDJ-GIDUJCDVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 423.54, ALogP 2.83, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/C(F)(F)F)cc2)CC1
InChIKey: BVDRJBVWBLMQLN-CMDGGOBGSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.48, ALogP 2.99, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C/C(=C/C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(F)(F)F
InChIKey: XGCMRFLCXFLEAF-YPKPFQOOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.51, ALogP 3.38, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C\Cl)cc2)CC1
InChIKey: HSJFIKQFCGIASR-HJWRWDBZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.93, ALogP 2.62, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/Cl)cc2)CC1
InChIKey: HSJFIKQFCGIASR-CMDGGOBGSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.93, ALogP 2.62, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCC#N)cc2)CC1
InChIKey: VKSJBNDHTGNPLF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 423.5, ALogP 1.57, HBA 6, HBD 2, PSA 131.84, QED 0.71
Compound (SMILES): CCOC(=O)CNc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: OYUYHSKANUUJBA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 427.52, ALogP 1.9, HBA 7, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCC#N)cc2)CC1
InChIKey: HVARXMDKPSLAGX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 408.48, ALogP 1.18, HBA 6, HBD 1, PSA 119.81, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)CC#N)cc2)CC1
InChIKey: URGGKNOVAOUEKW-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 408.48, ALogP 1.78, HBA 6, HBD 1, PSA 119.81, QED 0.81
Compound (SMILES): CC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: CKXNJKWQGDGLFM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 411.48, ALogP 1.46, HBA 6, HBD 1, PSA 113.09, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIKey: GXZNCYBWFGOLLP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 351.43, ALogP 1.8, HBA 5, HBD 0, PSA 90.71, QED 0.81
Compound (SMILES): CCOC(=O)/C=C/c1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: HFSSRGLILUTZIF-JLHYYAGUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 458.54, ALogP 2.91, HBA 6, HBD 0, PSA 93.22, QED 0.47
Compound (SMILES): CCOC(=O)/C=C/Cc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: DPGKIWNAVBHQFG-UXBLZVDNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 472.56, ALogP 2.99, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): [N-]=[N+]=CC(=O)CCc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: QTBLGGCZUQOLHI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.52, ALogP 2.13, HBA 5, HBD 0, PSA 120.39, QED 0.34
Compound (SMILES): [N-]=[N+]=CC(=O)Cc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: NLNWZEDACVHLDD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.5, ALogP 1.74, HBA 5, HBD 0, PSA 120.39, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1N(C)CC(C)C
InChIKey: CSMJWKNGNLAKHN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 514.65, ALogP 3.55, HBA 6, HBD 1, PSA 99.26, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1F
InChIKey: HRHWWFULDGQDHN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.49, ALogP 2.59, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIKey: LVSBTXSROYNVFU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.51, ALogP 2.06, HBA 6, HBD 1, PSA 105.25, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: YPMNAVIECMCAFC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 409.51, ALogP 2.36, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIKey: KDSOLMQUXOVVMH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.5, ALogP 3.47, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(F)c3F)CC2)cc1
InChIKey: CDKQBMPFADMQPE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 465.48, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc(F)cc3)CC2)cc1
InChIKey: FHKFISJKLJDQGA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.49, ALogP 2.59, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)cc1
InChIKey: IDVFAXVNLAAPBC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.48, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1
InChIKey: DILRPFMIKQIFPZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.94, ALogP 3.11, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1
InChIKey: NSUSTSLQHFZJBZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.5, ALogP 3.47, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Oc3ccccc3)CC2)cc1
InChIKey: ACWATKJJUKSZQP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C)CC2)cc1
InChIKey: FDPHLPHLATXLCE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.53, ALogP 2.76, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc4ccccc34)CC2)cc1
InChIKey: WMJKIMAXEPLJFO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479.56, ALogP 3.61, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc4ccccc4c3)CC2)cc1
InChIKey: ZZMBUQMIXHHHHO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479.56, ALogP 3.61, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIKey: VRDFMCKVXUFVQZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: YQGFARSMJDYNKQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2)cc1
InChIKey: USDHUZPYPQHFDF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.4, ALogP 0.88, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
InChIKey: LSDONZLKFHWCQG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.43, ALogP 1.27, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1
InChIKey: PXHUPSZLKUMVDF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.49, ALogP 2.2, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIKey: QLXWMPCZCUDTNR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.53, ALogP 2.28, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: PSZSXLJBEDTGAZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.44, ALogP 1.05, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC4CCCCC4C3)CC2)cc1
InChIKey: UHLAXZLHHGCTPG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.6, ALogP 2.75, HBA 4, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC4CCCCC43)CC2)cc1
InChIKey: YJPRKLMOVDRCAS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.6, ALogP 2.89, HBA 4, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1
InChIKey: KVXYMLDQLRULQZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.51, ALogP 1.72, HBA 4, HBD 1, PSA 90.03, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC(F)(F)CC3)CC2)cc1
InChIKey: XMNBZHULQOIYJP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.49, ALogP 1.97, HBA 4, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1
InChIKey: IXGYYBUDUYQAKL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.48, ALogP 1.33, HBA 4, HBD 1, PSA 90.03, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: NWFPBQYIKXKLNF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.6, ALogP 2.86, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: YDQPDMPSNNWJLX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.45, ALogP 1.72, HBA 5, HBD 1, PSA 82.61, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C)CC2)cc1
InChIKey: LXGRQANYXIETIX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.48, ALogP 2.03, HBA 5, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C)n3)CC2)cc1
InChIKey: KFEJNIOLFTZKGK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.48, ALogP 2.03, HBA 5, HBD 1, PSA 82.61, QED 0.8