lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: TVRIVXCWYJPOJY-ILXRZTDVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.46, ALogP 0.91, HBA 5, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NCC)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)Oc2occc2C)cc1
InChIKey: QLPIRZGDTSKSCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 657.75, ALogP 5.97, HBA 9, HBD 3, PSA 161.63, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: MKOMZJIZGBFZFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 647.8, ALogP 6.2, HBA 8, HBD 3, PSA 148.49, QED 0.15
Compound (SMILES): O=C(OCC1CCCCC1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: MWHCDXDJZRMOBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.43, ALogP 4.15, HBA 6, HBD 4, PSA 99.02, QED 0.45
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccnc3)c12
InChIKey: LDWPSLHTZWBZNQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.43, ALogP 2.57, HBA 8, HBD 1, PSA 102.94, QED 0.57
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Cl)c3)c12
InChIKey: QOCDJIRKMNRKJL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.89, ALogP 3.83, HBA 7, HBD 1, PSA 90.05, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: DDCRNOXQNBDLGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.46, ALogP 3.57, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1
InChIKey: MMRUDKCMAGXDNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic affinity measured as pA2 value on 5-hydroxytryptamine 2B receptor of the rat stomach fundus
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 289.39, ALogP 4.31, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): Nc1c2c(nc3ccccc13)C[C@H](O)C[C@H]2O
InChIKey: OUZJMSBCLSBRRD-WRWORJQWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 230.27, ALogP 1.16, HBA 4, HBD 3, PSA 79.37, QED 0.63
Compound (SMILES): CC(C1=C(CCN2CCOCC2)Cc2ccccc21)c1ccccn1
InChIKey: YMVKVHVILBKUBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.46, ALogP 3.92, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): Nc1c2c(nc3ccccc13)C[C@H](O)C[C@@H]2O
InChIKey: OUZJMSBCLSBRRD-CPCISQLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 230.27, ALogP 1.16, HBA 4, HBD 3, PSA 79.37, QED 0.63
Compound (SMILES): Nc1c2c(nc3ccccc13)CC[C@H](O)[C@@H]2O
InChIKey: OHXAQTABIOETBM-GWCFXTLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.16, HBA 4, HBD 3, PSA 79.37, QED 0.63
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CCSC
InChIKey: JBCYFDUUKXUVHT-ZQTLJVIJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 278.37, ALogP -0.5, HBA 6, HBD 3, PSA 101.65, QED 0.52
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=O)Cc1ccccc1
InChIKey: ORSIYTYUBSFRQD-MJGOQNOKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.48, ALogP 2.06, HBA 4, HBD 2, PSA 92.34, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NZIWPHUUCYWGLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 >> 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.69, ALogP 8.05, HBA 6, HBD 4, PSA 99.02, QED 0.09
Compound (SMILES): Cc1ccc2c(nc(C)n2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: PCOWNQCLFYEXLR-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human Microsomal Triglyceride Transfer Protein, (triglyceride transfer assay)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 754.77, ALogP 10.41, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): COc1ccc(-c2cn(C3CCNC3)c3ncnc(N)c23)cc1
InChIKey: WDYVDTYEQJWMHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 2, PSA 77.99, QED 0.78
Compound (SMILES): CC(C1=C(CCN2CCCC2)Cc2ccccc21)c1ccccn1
InChIKey: RZZNAYPGBUQODF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.46, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIKey: NGBSCJVHPBUQQA-FMKPAKJESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.48, ALogP 0.78, HBA 5, HBD 3, PSA 129.8, QED 0.65
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CCC1CCCCC1
InChIKey: FTEAJCSDTYPUST-MKDGSZCOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 314.43, ALogP 1.1, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: QKCNNDJLQYGYIQ-OLZOCXBDSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 314.43, ALogP 1.1, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C
InChIKey: VWOMPLBSHLGHCT-QUCCMNQESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.53, ALogP 2.87, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@H](C)C=O
InChIKey: MUECCMJWJSSBRQ-MFKMUULPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.38, ALogP 0.83, HBA 4, HBD 2, PSA 92.34, QED 0.72
Compound (SMILES): N[C@H](CSCC1CCCCC1)[C@H](O)C(=O)NOc1ccccc1
InChIKey: COFSXPUIQWMSQI-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.47, ALogP 2.1, HBA 5, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: XWTWDSIILPZMIL-NNHILTQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 811.94, ALogP 4.26, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CCc1cccc(CC)c1-n1c(=O)c2ccccc2n(C)c1=O
InChIKey: RUHAOZTWLKUJFF-UHFFFAOYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Puromycin sensitive aminopeptidase inhibitory activity by the use of L-Ala AMC with MOLT-4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.38, ALogP 2.81, HBA 4, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1ccc2ccccc2c1
InChIKey: ISPHLQBCHRHUHV-SJORKVTESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.49, ALogP 1.68, HBA 5, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): N[C@H](CSCC1CCCCC1)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: QCESCQJUFOXDKX-QUCCMNQESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.55, ALogP 3.28, HBA 5, HBD 4, PSA 87.38, QED 0.52
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@@H](O)[C@H](N)CSCC1CCCCC1
InChIKey: KUUCWSDRJQHQFD-YADHBBJMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.59, ALogP 3.8, HBA 4, HBD 2, PSA 66.56, QED 0.71
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CSCC2CCCCC2)cc1
InChIKey: TUBBLFHRRXSTEO-SJORKVTESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.52, ALogP 2.44, HBA 5, HBD 4, PSA 87.38, QED 0.54
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1O
InChIKey: HNYPMHGDHSKVDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.63, ALogP 6.83, HBA 5, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human microsomal triglyceride transfer protein using triglyceride transfer assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: UIRITQOIXTYBEJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 732.86, ALogP 7.64, HBA 7, HBD 1, PSA 118.44, QED 0.15
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1-c1c2ccccc2cc2ccccc12
InChIKey: SISSLRJYACXIQF-UHFFFAOYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Puromycin sensitive aminopeptidase inhibitory activity by the use of L-Ala AMC with MOLT-4
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.37, ALogP 3.99, HBA 3, HBD 1, PSA 54.86, QED 0.47
Compound (SMILES): CC(C)(C)CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: QZXRKYUTSKOQIW-CIAFOILYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 >> 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 357.41, ALogP 4.15, HBA 6, HBD 3, PSA 99.35, QED 0.42
Compound (SMILES): CCc1cc(NS(=O)(=O)c2ccc3c(N(C)C)cccc3c2)cc(CC)c1-n1c(=O)c2ccccc2n(C)c1=O
InChIKey: TXQLSRMMWOKDRH-UHFFFAOYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Puromycin sensitive aminopeptidase inhibitory activity by the use of L-Ala AMC with MOLT-4
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 556.69, ALogP 4.83, HBA 7, HBD 1, PSA 93.41, QED 0.31
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: JUMYLWKXTXAZGY-OLZOCXBDSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.88, ALogP 1.18, HBA 5, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): O=C(CCC(NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2)NCCN1CCOCC1
InChIKey: QNZOUKKJSOPGLY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 559.15, ALogP 3.39, HBA 5, HBD 3, PSA 99.77, QED 0.37
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)N(C)Cc1cccc2ccccc12
InChIKey: YLJHUCMSOJZPGB-MSOLQXFVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.5, ALogP 2.63, HBA 4, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: ZOJNVHBDZGHINU-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.51, ALogP 2.66, HBA 6, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): O=C(OC/C=C/c1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: UVAWSHXHDMJZMQ-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.42, ALogP 4.29, HBA 6, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1
InChIKey: UDAZJLRLVLQJFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.79, ALogP 6.69, HBA 9, HBD 1, PSA 107.72, QED 0.26
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(CC(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1
InChIKey: MPLXJGWPBDXNOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 628.81, ALogP 6.79, HBA 10, HBD 2, PSA 127.95, QED 0.22
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SYEHXKSIRIGKDX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 651.79, ALogP 6.1, HBA 7, HBD 3, PSA 139.26, QED 0.16
Compound (SMILES): CC(COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIKey: UFPMFCIXDPMJLT-FSJBWODESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 4.78, HBA 6, HBD 3, PSA 99.35, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: KWXAYMYDZRYPAJ-VXLYETTFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 329.35, ALogP 3.51, HBA 6, HBD 3, PSA 99.35, QED 0.45
Compound (SMILES): O=C(Nc1cc2c3ccccc3nc-2c[nH]1)c1ccc(Cl)cc1
InChIKey: DZILTKYFDUFABI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.77, ALogP 4.57, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: GBDAXUNCLIZQRN-WBVHZDCISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.49, ALogP 2.25, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@@H](C=O)Cc2ccccc2)C(C)C)cc1
InChIKey: YMIMJLQDURBKAJ-QUCCMNQESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.52, ALogP 2.22, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: VQNYIQPZXRNJMG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibitory activity against human Geranylgeranyl transferase type I
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.61, ALogP 3.6, HBA 5, HBD 1, PSA 77.19, QED 0.74
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccc1
InChIKey: QOMMMTAFQPGRCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.44, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C1=C(CCN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: KLYUNLYWGBECRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSCC(C)C
InChIKey: MEGZWHWALUAWJD-MTULOOOASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.43, ALogP 0.13, HBA 6, HBD 3, PSA 101.65, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSC(C)C
InChIKey: KFLIFYMTYBKKGY-QIIDTADFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 292.4, ALogP -0.12, HBA 6, HBD 3, PSA 101.65, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSC(C)(C)C
InChIKey: BGDHMTHZUXCTAB-QIIDTADFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.43, ALogP 0.27, HBA 6, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CC(COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)Cc1ccccc1
InChIKey: XDSOEMVFZXXLNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.47, ALogP 4.45, HBA 6, HBD 4, PSA 99.02, QED 0.33
Compound (SMILES): O=C(OCCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NOUZMATVVALGPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.47, ALogP 4.6, HBA 6, HBD 4, PSA 99.02, QED 0.24
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1ccnc1
InChIKey: ITUNKTMUTPSWTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 597.8, ALogP 6.72, HBA 8, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccnc1
InChIKey: LMEVSFRGFZMJDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 594.8, ALogP 7.32, HBA 7, HBD 2, PSA 105.59, QED 0.27
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: UXKOMYLFUMRCEP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 656.76, ALogP 6.44, HBA 7, HBD 2, PSA 127.23, QED 0.17
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1
InChIKey: DUVAQVXWHZWINP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 611.78, ALogP 7, HBA 9, HBD 2, PSA 123.02, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1
InChIKey: NMNUSDPHNBDRPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 614.79, ALogP 6.4, HBA 10, HBD 2, PSA 127.95, QED 0.25
Compound (SMILES): N#C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HYAFBXKOQCJRPC-XPAPMPCCSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: The compound was evaluated for inhibition against Class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.35, ALogP 0.48, HBA 6, HBD 1, PSA 128.43, QED 0.47
Compound (SMILES): Cn1c(C(=O)Nc2cc3c4ccccc4nc-3c[nH]2)cc2ccccc21
InChIKey: NPCSZXQVECDWLA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.39, ALogP 4.41, HBA 3, HBD 2, PSA 62.71, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: NGALRHXIDGBNKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)N(C)Cc1cccc2ccccc12
InChIKey: SDUHXSUAQTZUHM-MOPGFXCFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.52, ALogP 3.02, HBA 4, HBD 2, PSA 66.56, QED 0.76
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: HJGNYIZAXVMLLD-OLZOCXBDSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.41, ALogP 1.32, HBA 5, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: UVGWXNDNARVPIC-UTKZUKDTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.97, ALogP 3.05, HBA 4, HBD 3, PSA 108.13, QED 0.43
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
InChIKey: ZQYXGYRPZWELDJ-ZBFHGGJFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 388.92, ALogP 2.37, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2
InChIKey: JFUNLJPTPCQLIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 314.21, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(F)cc21)c1ccccn1
InChIKey: FTTBANDCEOHFPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 310.42, ALogP 4.29, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1ccccn1
InChIKey: OZPYZRJHDWCCQM-CMDGGOBGSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1cccnc1
InChIKey: XEGNKAULPJNZHP-BQYQJAHWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COC(=O)/C=C/C1C(c2ccccc2)CC2CCC1N2C
InChIKey: OMLSVYSQLRWXNO-PKNBQFBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COC(=O)CCC1C(c2ccccc2)CC2CCC1N2C
InChIKey: AEJZQZKFMMDIMX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 287.4, ALogP 3.21, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CCSC(C)C)cc1
InChIKey: VMAOAHCFLQUCLG-KGLIPLIRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.45, ALogP 1.66, HBA 5, HBD 4, PSA 87.38, QED 0.55
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: UPGACRLDYKRQHG-CABCVRRESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.35, ALogP 2.87, HBA 4, HBD 3, PSA 75.35, QED 0.62
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: LFONTMGBXYXFRW-KYNGSXCRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.52, ALogP 3.09, HBA 4, HBD 3, PSA 75.35, QED 0.68
Compound (SMILES): CN1CCN(CCNC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: URTFSKPJPSPQDF-BTJKTKAUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 566.57, ALogP 3.42, HBA 5, HBD 2, PSA 84.99, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: DEGPKUSVWAXQCQ-WBAXXEDZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 93.89, QED 0.83
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: VACACWHUDPGHHK-SJORKVTESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 373.32, ALogP 3.31, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CCCc1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIKey: XDAAXEXRKIXQMQ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human Microsomal Triglyceride Transfer Protein, (triglyceride transfer assay)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 768.8, ALogP 10.74, HBA 4, HBD 2, PSA 76.02, QED 0.1
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CSCC(C)C)cc1
InChIKey: MRADKKPLZOQAIU-KGLIPLIRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.45, ALogP 1.52, HBA 5, HBD 4, PSA 87.38, QED 0.55
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: XSBRWEMUDDAWIW-CABCVRRESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.35, ALogP 2.73, HBA 4, HBD 3, PSA 75.35, QED 0.62
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: IDFYNPVIPRBYMB-NEPJUHHUSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.85, ALogP 0.93, HBA 5, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): CCC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: JOFMJZXMMHMXFT-OZLKFZLXSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 392.39, ALogP 0.35, HBA 7, HBD 1, PSA 130.94, QED 0.43
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3cccs3)C2S(=O)(=O)C1.[Na+]
InChIKey: PRLMAZYMNVCVQM-UESGFTRCSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.4, ALogP 0.11, HBA 6, HBD 2, PSA 134.84, QED 0.56
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.46, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.33
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(OCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: SBHZEAREFBGFNL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human WIL2/dihydrofolate reductase activity
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.4, ALogP 1.96, HBA 7, HBD 4, PSA 158.94, QED 0.4
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(Cl)c3)c3c(N)ncnc3n2)cc1
InChIKey: OYPZCAFJCBIESQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.86, ALogP 4.66, HBA 5, HBD 1, PSA 67.93, QED 0.56
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells at without GGT1
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1ccccc1-c1c(CC(=O)N(Cc2ccncc2)C(C)C)c2ccccc2n1C
InChIKey: QBIOEIXFXALQMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells
Measurement: EC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.55, ALogP 5.53, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: GQGZOEJMQCPFFD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.78, ALogP 4.97, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CN1C(=O)C(NC(=O)Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: STGKTNCRMXDYKG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 3.67, HBA 3, HBD 2, PSA 77.56, QED 0.53
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3c[nH]nn3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: ZQCFGHVVUMADNA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards Leukotriene B4 (LTB4) Receptor. Experiment conducted in the absence of NDGA.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 509.6, ALogP 5.01, HBA 7, HBD 2, PSA 115.79, QED 0.31
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)CCC3
InChIKey: ZMOFGXPGBKVGSP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.53, ALogP 2.12, HBA 6, HBD 2, PSA 104.55, QED 0.66
Compound (SMILES): N#CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: PWSDFVGCRHRKKB-WIMVAJRLSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 331.31, ALogP -0.08, HBA 6, HBD 1, PSA 128.43, QED 0.59
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(CNc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: DRAKYKMPCLOQIC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human WIL2/dihydrofolate reductase activity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 424.41, ALogP 2, HBA 7, HBD 5, PSA 161.74, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(I)c3)c3c(N)ncnc3n2)cc1
InChIKey: UQCYDPSJFXTQKS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.31, ALogP 4.61, HBA 5, HBD 1, PSA 67.93, QED 0.45
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CCC3
InChIKey: KXIGHABTZWHJET-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.48, ALogP 2.15, HBA 6, HBD 5, PSA 161.64, QED 0.35
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccc(Br)cc3)c12
InChIKey: JTBPDSUANURZLS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: OQUMTPGNPJBXDI-NZCHPWFOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against aspartyl protease pepsin
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 700.92, ALogP 0.55, HBA 9, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: YMLDLTUPVJYZBM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 315.38, ALogP 4.24, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1cc2c3ccccc3nc-2c[nH]1
InChIKey: DXAKISVFEXBSCX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.39, ALogP 4.33, HBA 2, HBD 3, PSA 73.57, QED 0.46
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cc[nH]n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: AESKNIDTRUWFAG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.62, ALogP 5.62, HBA 6, HBD 2, PSA 102.9, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cocn3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: DWDDHNWBAVHITQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.6, ALogP 5.88, HBA 7, HBD 1, PSA 100.25, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3coc(C)n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: KZQNDFFVZLIJCF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.63, ALogP 6.19, HBA 7, HBD 1, PSA 100.25, QED 0.26
Compound (SMILES): CN1C2CCC1C(CCC(=O)c1ccccc1)C(c1ccccc1)C2
InChIKey: BOTUPWAYGYHQRQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.48, ALogP 4.92, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: XIGGXSIZSCPAFL-CABCVRRESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.85, ALogP 1.76, HBA 4, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@@H]1CO
InChIKey: XTBKOSKTJJXBTP-LSDHHAIUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.49, ALogP 2.93, HBA 8, HBD 3, PSA 126.73, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccncc1
InChIKey: KMVUSIMRULJODH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 243.27, ALogP 2.73, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): CONC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: ZQPKEZMNIDYNIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.3, ALogP 1.71, HBA 6, HBD 5, PSA 111.05, QED 0.42
Compound (SMILES): O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: IKWNNZADKBHHIC-JERYIOBISA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 425.42, ALogP 0.75, HBA 6, HBD 1, PSA 131.58, QED 0.33
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: NOOQOYNFUCWYFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 644.26, ALogP 8.29, HBA 7, HBD 3, PSA 112.93, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(CCc2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: SVXHAQJIMXIUKC-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 588.71, ALogP 4.2, HBA 4, HBD 0, PSA 82.52, QED 0.13