lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)[nH]1
InChIKey: YXYOPRGOSTYKLY-WJDWOHSUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.95, ALogP 2.9, HBA 7, HBD 4, PSA 124.27, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)c2c1C(c1ccc([N+](=O)[O-])cc1)Nc1ccccc1S2
InChIKey: USIOQWPEAUAXIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.45, ALogP 2.08, HBA 9, HBD 3, PSA 139.49, QED 0.23
Compound (SMILES): C(=C/c1ccccn1)\c1ccncc1
InChIKey: RETWYDZOYDJBIX-SNAWJCMRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 182.23, ALogP 2.65, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)Nc4ccccc4)sc3c2)c(C)c1
InChIKey: UIIPZCQZMVEWSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.53, ALogP 6.12, HBA 4, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2Cl)c(C)c1
InChIKey: LUQZDCVQCOVTRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 445.97, ALogP 6.47, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)c(Br)c1
InChIKey: GKRLGDOJJXUZFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.4, ALogP 6.27, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): COC(=O)c1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)c(C)c1
InChIKey: VNVPVQWVVYAZRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 455.54, ALogP 5.3, HBA 7, HBD 2, PSA 106.62, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1
InChIKey: IGPCTLTXCPFDIO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.31, ALogP 3.84, HBA 4, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(C=O)s2)CC1
InChIKey: NZGIGUXZZCUKJN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.43, ALogP 2.89, HBA 5, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1
InChIKey: INRFQTYFEDZXNB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=c1[nH]c2c(c(=O)[nH]1)CNc1ccccc1S2
InChIKey: BKAOWHRJMLKCPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.28, ALogP 1.14, HBA 4, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)CN(C)c1ccccc1S2
InChIKey: AJTDSFSYJULGIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 377.42, ALogP 1.17, HBA 8, HBD 1, PSA 93.63, QED 0.47
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(N)=O)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: ZWYFAUSBUXUGKC-QJPTWQEYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 315.41, ALogP 0.9, HBA 4, HBD 3, PSA 112.73, QED 0.35
Compound (SMILES): O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-PGRDOPGGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBGNTWNIJJNICS-LJHGKCNASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 584.67, ALogP 0.34, HBA 6, HBD 7, PSA 198.59, QED 0.24
Compound (SMILES): C(=C/c1ccccn1)\c1ccccn1
InChIKey: HKEOCEQLCZEBMK-BQYQJAHWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 182.23, ALogP 2.65, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): CC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1
InChIKey: SRKQNGLIZXIIAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.45, ALogP 4.43, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cccc3sc(NC(=O)OC(C)(C)C)nc23)c(C)c1
InChIKey: XBCALEDAGNICDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 411.53, ALogP 5.82, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3sc(NC(=O)OC(C)(C)C)nc3c2)c(C)c1
InChIKey: NSUWTHLDBFQWBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 411.53, ALogP 5.82, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCC1N=C(NC[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)CC21
InChIKey: OWUJEAOEMARIBH-WBZLKKPZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.66, ALogP 4.27, HBA 5, HBD 2, PSA 79.79, QED 0.62
Compound (SMILES): COc1cccc(OC)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: ZRLIOQZNBZXXDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 429.5, ALogP 4.91, HBA 7, HBD 2, PSA 98.78, QED 0.6
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCC3CCCN3C)sc2c1
InChIKey: IQGKKHLIVABDOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.01, ALogP 5.12, HBA 5, HBD 3, PSA 86.36, QED 0.47
Compound (SMILES): C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)C(C(C)C)C1
InChIKey: SMWYMIBTHHZDNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.39, ALogP 2.92, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCC1N=C(NC(=O)[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4F)CC3)CC21
InChIKey: CLEMXLZAWLNLNN-CLNWYZMASA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.64, ALogP 3.94, HBA 5, HBD 2, PSA 96.86, QED 0.61
Compound (SMILES): CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)C(=O)Nc1ccccc1S2
InChIKey: CTVHWPNAHQEOOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.38, ALogP 0.79, HBA 8, HBD 2, PSA 119.49, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3c(F)cccc3F)[nH]c2n(CCC)c1=O
InChIKey: GIAAFZKIVGZIQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 348.35, ALogP 2.65, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1
InChIKey: XUZDPIXBYLQRMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 307.85, ALogP 4.13, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3C)sc2c1
InChIKey: DMPDLWVXIZKRJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.9, ALogP 5.1, HBA 4, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
InChIKey: UZQXZHWTESUSBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 286.79, ALogP 5.21, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): O=C(NC1=NC2CCc3cc(O)ccc3C2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: HVTBHVAKSYJRJK-YTFADCBGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.62, ALogP 3.49, HBA 5, HBD 3, PSA 107.86, QED 0.61
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNC2=NC3CCc4cc(O)ccc4C3C2)CC1)c1ccccc1
InChIKey: WVLBEZFZHMDGBG-YPBCEPMSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.64, ALogP 3.97, HBA 5, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
InChIKey: BGNATPVKWHRROW-QLFBSQMISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)c([N+](=O)[O-])c1)Nc1cccc2c(O)cccc12
InChIKey: JBEXAUGXKSOCJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: RTX Competition Binding Assay.: Binding studies with [3H]RTX were carried out as follows. The binding assay mixtures were prepared in 1.5 ml centrifuge tubes and consisted of a fixed concentration (approximately 2 nM) of [3H]RTX (37 Ci/mmol specific activity, PerkinElmer Life Sciences), various concentrations of competing ligands, and 100 g protein of membranes from induced CHO-hTRPV1 expressing cells (approximately 1-3×106 cells) in Dulbecco's phosphate buffered saline (DPBS, with Ca2+ & Mg2+) for a total volume of 350 μl. The assay mix contained bovine serum albumin at a final concentration of 0.25 mg/ml (Cohn fraction V; Sigma-Aldrich, St. Louis, Mo.). In each set of experiments, nonspecific binding were determined in the presence of 200 nM non-radioactive RTX. The binding reaction was initiated by placing the assay mixture in a 37° C. shaking water bath for 60 minutes (−30 rpm). The assay mixture was then chilled on ice for 2-3 min before adding 100 μl of α1-acid glycoprotein (2 mg/ml; Sigma-Aldrich) and mixed thoroughly. The tubes were kept on ice for an additional 10 min. The bound and free ligands were then separated by centrifugation (12,200 rpm for 15 minutes) in a Beckman Coulter centrifuge Allegra 21R. 200 μl of supernatant was collected for determination of free ligand. The remainder was removed by aspiration.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.3, ALogP 4.24, HBA 4, HBD 3, PSA 104.5, QED 0.49
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c1C
InChIKey: DYAPCMBXNXESMW-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.02, ALogP 4.52, HBA 6, HBD 4, PSA 115.04, QED 0.31
Compound (SMILES): CC1Cn2c(S)nc3cc(Cl)cc(c32)CN1CC1CC1
InChIKey: DCTURVKYYUBBDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.85, ALogP 3.59, HBA 4, HBD 1, PSA 21.06, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: ATASHSHAGAFYFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 613.72, ALogP 3.38, HBA 8, HBD 3, PSA 136.21, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: ZJSOFJRIJVTWTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.56, ALogP 2.49, HBA 6, HBD 2, PSA 97.88, QED 0.58
Compound (SMILES): Cc1ccccc1CC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIKey: KXGNMEUQPMKTNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 449.96, ALogP 6, HBA 4, HBD 2, PSA 71.09, QED 0.39
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RUIMBWGGEYKRPS-RFYBCTDESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against rat liver squalene synthase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.5, ALogP -0.3, HBA 10, HBD 6, PSA 217.35, QED 0.16
Compound (SMILES): CCC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: BRBJBKGSGUBGLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity towards Dihydrofolate reductase derived from human manca leukemia cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CCCOC(=O)Oc1nc(-c2ccccc2)sc1CCC
InChIKey: HLDFRGGMHXZOIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 305.4, ALogP 4.69, HBA 5, HBD 0, PSA 48.42, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc(=O)n(Cc2nc3cc(F)cc(F)c3s2)n1
InChIKey: CNBIEAPALNYLEG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 337.31, ALogP 1.81, HBA 6, HBD 1, PSA 85.08, QED 0.78
Compound (SMILES): CCCc1c(COc2cccc(/C=C3/SC(=S)NC3=O)c2)ccc(C(C)=O)c1O
InChIKey: LOFZQFAMGPYBSV-YBFXNURJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.55, ALogP 4.62, HBA 6, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): Clc1cc(Cl)cc(/C=N/N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: SSGDOXYOZLLIGY-ZVHZXABRSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.3, ALogP 6.03, HBA 2, HBD 0, PSA 15.6, QED 0.38
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: OGAWSTWAQCJSNJ-STZFKDTASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 431.54, ALogP 4.99, HBA 5, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: AYUSQZMNWPTPGI-JJIBRWJFSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.47, ALogP 4.79, HBA 3, HBD 0, PSA 18.84, QED 0.45
Compound (SMILES): Oc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: MVSJKTQQXQNEHK-PXLXIMEGSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.4, ALogP 4.43, HBA 3, HBD 1, PSA 35.83, QED 0.54
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: MWGAPXFPGXOKLD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 640.66, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.26
Compound (SMILES): CCc1c(CN2CCC(Oc3cc(OC)c(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)cc3F)CC2)c(C)cc(C)[n+]1[O-]
InChIKey: FVEMLZOMNFSTQP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 646.76, ALogP 5.45, HBA 7, HBD 0, PSA 98.49, QED 0.24
Compound (SMILES): CCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(C)cc(C)[n+]1[O-]
InChIKey: UMYSZUCCPHMZDA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 628.77, ALogP 5.31, HBA 7, HBD 0, PSA 98.49, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: JHZHWAOFJSCIEJ-XHPQRKPJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 602.7, ALogP 4.41, HBA 8, HBD 4, PSA 129.2, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21
InChIKey: MDCWIVYFXQKDOP-HAHDFKILSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.62, ALogP 4.22, HBA 8, HBD 3, PSA 130.06, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: CBRVEUABHHKTIL-ULJHMMPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 559.63, ALogP 4.82, HBA 7, HBD 3, PSA 117.17, QED 0.26
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: RVERDNBQXIQXID-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1O
InChIKey: QKRYFBKKMLYRHO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 249.29, ALogP 2.69, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COC(=O)Cc1sc(-c2ccccc2)nc1O
InChIKey: DYGFIJMLWMLUGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 249.29, ALogP 2.23, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)OC)c1O
InChIKey: AQCCFGROGKZPKI-WQRHYEAKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 443.55, ALogP 4.2, HBA 7, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: MBAXRIPJWOAPEZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)O
InChIKey: SZIGXRNNKJDSAT-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound concentration that cause 50% inhibition of protein-tyrosine phosphatase 1B (PTP1B)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.24, ALogP -0.44, HBA 5, HBD 4, PSA 147.15, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WECQVPSJMAJDPF-JJZHHXOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1383.59
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: BEINCFINQLORDU-KEVZTUCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1431.63
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1
InChIKey: SMACRHCODVADBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.9, ALogP 4.63, HBA 5, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.[Na+]
InChIKey: WORCCYVLMMTGFR-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@H](C)C[C@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-BGEQXGFOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against rat liver squalene synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): Cc1cc(=O)n(Cc2nc3cc(C(F)(F)F)ccc3s2)nc1CC(=O)O
InChIKey: RNDNMIOYEBTJDS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.35, ALogP 2.86, HBA 6, HBD 1, PSA 85.08, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: MHGTZHZAQAFNNE-DUQWPARQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the biological activity and selectivity against NK-1 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 936.19, ALogP 0.14, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WGEKOVQGZROQRH-FVXJUOQQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the biological activity and selectivity against NK-1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 951.16, ALogP -1.91, HBA 11, HBD 10, PSA 331.5, QED 0.04
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1Cc2ccccc2C1=O)CCCN1Cc2ccccc2C1=O.[Br-].[Br-]
InChIKey: OHPPENZQRGASEU-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.76, ALogP 4.79, HBA 2, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(=O)n(Cc2nc3cc(C(F)(F)F)ccc3s2)n1
InChIKey: HJYHQUAVPCYWBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.32, ALogP 2.55, HBA 6, HBD 1, PSA 85.08, QED 0.76
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: VZVRWQGDDKSERZ-LGMDPLHJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 540, ALogP 3.23, HBA 7, HBD 3, PSA 115.48, QED 0.39
Compound (SMILES): CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2ccccc2)c1O
InChIKey: BPJRZNNZUJYBEJ-HAHDFKILSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.62, ALogP 5.64, HBA 6, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2cccnc2)c1O
InChIKey: CHUZTWGSWZUAJO-XKZIYDEJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.61, ALogP 5.04, HBA 7, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)C(F)(F)F
InChIKey: IHIYFJDDNDBOQX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 593.54, ALogP 8.24, HBA 4, HBD 1, PSA 41.93, QED 0.17
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c2ccc(Cl)cc12
InChIKey: YMZHVFGHPWRVAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.8, ALogP 4.25, HBA 5, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2ccccc2)c1O
InChIKey: XEODKJBBFMCWBV-HAHDFKILSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.62, ALogP 5.64, HBA 6, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): O=C(O)c1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIKey: TUHBNHWTGOEXHH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): O=C(O)c1cccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIKey: PMIJCLCSCJKOIS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): Nc1nc(N)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: RUGCGRLQNAZXOP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.45, ALogP 1.01, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): N[C@@H](Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)C(=O)O
InChIKey: AXIAXCQZCZMCQW-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound concentration that cause 50% inhibition of protein-tyrosine phosphatase 1B (PTP1B)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.23, ALogP -0.15, HBA 5, HBD 4, PSA 147.15, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)NCC(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)NCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KPNZIDGQDHDSAI-DTFPHCMLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2507.87
Compound (SMILES): COc1cc(C(=O)Nc2c(C)cc(C)cc2C)nc2sc(NC(=O)OC(C)(C)C)nc12
InChIKey: PNRAZKPPAHNLHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 442.54, ALogP 5.22, HBA 7, HBD 2, PSA 102.44, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cc(C)c3nc(NC(=O)OC(C)(C)C)sc3c2)c(C)c1
InChIKey: WASNBRQPPBDKJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 425.55, ALogP 6.13, HBA 5, HBD 2, PSA 80.32, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: OLURIASFBDWIAK-VBKFSLOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 525.97, ALogP 3.2, HBA 7, HBD 4, PSA 124.27, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N2CC(C)NC(C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: WVDAQTVGUQLXLW-PXNMLYILSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 509.97, ALogP 3.96, HBA 6, HBD 4, PSA 115.04, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC(C)(C)NC(C)(C)C3)sc2c1
InChIKey: BQHSUHHPMPLNJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.07, ALogP 5.94, HBA 5, HBD 4, PSA 95.15, QED 0.36
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCN3CCOCC3)c2)cc1
InChIKey: TUJJSLRNRRQPKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.59, ALogP 3.53, HBA 9, HBD 1, PSA 95.92, QED 0.41
Compound (SMILES): O=C(O)c1ccccc1N1CC(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: WUWMMXGYTQZKRX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: JQPOKKSPLVGJGJ-UVTDQMKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.9, ALogP 3.61, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: WAYQKXZMUDFDDG-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.84, ALogP 4.47, HBA 4, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN3C2
InChIKey: KDAGOUIJCJUMDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1
InChIKey: IHDSATNEXGYJLD-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 534.74, ALogP 3.07, HBA 7, HBD 4, PSA 104.47, QED 0.33
Compound (SMILES): CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: FAENVHGTAJQMHB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 20003.22 nM (pChEMBL 4.699999809265137)
Descriptors: MW 545.49, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O=C1N(CC2CC2)[C@H](Cc2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H](Cc2cccc(O)c2)N1CC1CC1
InChIKey: KHIFVRGSAUWJBP-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.58, ALogP 2.9, HBA 5, HBD 4, PSA 104.47, QED 0.48
Compound (SMILES): Cc1cccc(CCO)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: HIKCPNQOUBUZQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 427.53, ALogP 4.74, HBA 6, HBD 3, PSA 100.55, QED 0.55
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: PASLDQCIZPUMJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.5, ALogP 5.51, HBA 5, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: KIOSECNYPVKORB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.92, ALogP 5.86, HBA 5, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: ZRPYDFLNTOCORL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 462.37, ALogP 5.97, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccnc4)ccc23)c(Cl)cc1Cl
InChIKey: GJRVKJRPFCCZKA-SNAWJCMRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.33, ALogP 6.73, HBA 5, HBD 1, PSA 70.83, QED 0.37
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccccn4)ccc23)c(Cl)cc1Cl
InChIKey: CQZNIONNLONPFG-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.33, ALogP 6.73, HBA 5, HBD 1, PSA 70.83, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1
InChIKey: SEMGFDKQHLCMCA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIKey: HISUURIBBQAQOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.46, ALogP 4.51, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)C4CC4)sc3c2)c(C)c1
InChIKey: WZBSTGWMYDPMGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.49, ALogP 4.82, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)C(C)C)sc3c2)c(C)c1
InChIKey: BZQDWWVZZWHGEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.5, ALogP 5.07, HBA 4, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): C=C(CCC1OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)O1)C(OC(C)=O)C(C)Cc1ccccc1
InChIKey: MGNFCQYBDQKZBW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against rat liver squalene synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.47, ALogP 1.23, HBA 8, HBD 4, PSA 176.89, QED 0.26
Compound (SMILES): O=C1CN(c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AYFNCNKRUGTVNX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: BSBNJEWMFGLQLW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 342.4, ALogP 2.53, HBA 7, HBD 4, PSA 124.1, QED 0.52
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: DKDBKTRMJOZLFI-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 477.35, ALogP 6.74, HBA 6, HBD 1, PSA 80.06, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccnc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ODNSWRUGVHZZIW-AATRIKPKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.35, ALogP 6.74, HBA 6, HBD 1, PSA 80.06, QED 0.33