lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: UAIYNMRLUHHRMF-AATRIKPKSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 316.33, ALogP 3.79, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(C)(C)C1=O
InChIKey: DBZJPOUDNFSPHJ-DGNGHVETSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 672.87, ALogP 3.76, HBA 6, HBD 5, PSA 166.49, QED 0.12
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCC(=O)O)c2ccccc12
InChIKey: HSSJAUQTHYWASI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.67, ALogP 7.87, HBA 4, HBD 2, PSA 96.6, QED 0.15
Compound (SMILES): CCCCCCc1ccc2c(c1)CCc1ccccc1C2CN
InChIKey: RLPMYGGITWAOAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.48, ALogP 5, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCCCc1nn(-c2ccccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MFYOOXJZGZRPSX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 495.54, ALogP 3.97, HBA 8, HBD 2, PSA 131.58, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IDYRNPNILLTYJB-ASGLUYHXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1488.69
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: QJGDYWCJUQDKJR-DHZXOOEVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 638.67, ALogP 5.41, HBA 6, HBD 4, PSA 132.8, QED 0.06
Compound (SMILES): CCCCc1nn(CC#N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NBRAGACAUUXAOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.47, ALogP 2.81, HBA 8, HBD 1, PSA 118.07, QED 0.47
Compound (SMILES): CCCCc1nn(CC(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JISRJBOVRKWXKT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.46, ALogP 3.85, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(CC(=O)O)cc2)c2ccccc12
InChIKey: CVRZMQYXBMTBMH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.65, ALogP 7.15, HBA 5, HBD 2, PSA 105.83, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WRSDIEZAVLTZHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 509.57, ALogP 4.06, HBA 9, HBD 1, PSA 120.58, QED 0.3
Compound (SMILES): CCCCc1nn(-c2ccccc2F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UNZOQQZSMJFXOL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 469.52, ALogP 4.41, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): O=C(O)c1cc2c(c(Cn3nc(-c4ccccc4)c(Cc4cc5c(cc4Cl)OCO5)c3C(=O)O)c1)OCOC2
InChIKey: CNNRQVOYWFOJPP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.94, ALogP 4.83, HBA 8, HBD 2, PSA 129.34, QED 0.33
Compound (SMILES): O=C(Oc1ccccc1I)c1cc2cc(CCl)ccc2oc1=O
InChIKey: HAQYMJJMBINYSU-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the binding affinity against alpha-chymotrypsin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.62, ALogP 4.36, HBA 4, HBD 0, PSA 56.51, QED 0.2
Compound (SMILES): O=S(=O)(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: AIYVFZXYZSCMIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 557.78, ALogP 5.74, HBA 6, HBD 1, PSA 80.31, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(O)C1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: IBATXZHEHNSLNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 410.53, ALogP 3.48, HBA 4, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@@H]([C@H](O)C1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: IBATXZHEHNSLNL-ORNXHASESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.53, ALogP 3.48, HBA 4, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CN[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: HSOSMQBCQQNBJI-HQPLKVBUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 735.93, ALogP 3.15, HBA 7, HBD 6, PSA 178.52, QED 0.07
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@]3(C[C@@H]3OC3CCCCC3)[C@H]2S1(=O)=O
InChIKey: KBFIEDQJOLWBJX-FNNPODNZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.43, ALogP 0.92, HBA 5, HBD 1, PSA 100.98, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XIDPXWNAZUWBED-IHJPKBGPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1430.65
Compound (SMILES): NCC1c2ccccc2CCc2cc(CCCc3ccccc3)ccc21
InChIKey: KMIIOYQZRICJDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 341.5, ALogP 5.05, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): CCCCc1nn(CC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UIRFKGCJWQLGDF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.5, ALogP 2.46, HBA 9, HBD 1, PSA 120.58, QED 0.39
Compound (SMILES): C#CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: OTQGSZPQJUEZOA-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 315.41, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.45
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNCc1ccccc1
InChIKey: CDEXVBIHAFJWIQ-KEKNWZKVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.45, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@]3(C[C@H]3OC3CCCCC3)[C@H]2S1(=O)=O
InChIKey: KBFIEDQJOLWBJX-KTMIJUKYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 357.43, ALogP 0.92, HBA 5, HBD 1, PSA 100.98, QED 0.75
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]12C(=O)N1[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: DLHDQLOBEVYACK-DRFYQUMISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ZNQOPZHWWHVGAE-KVZQYWQLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 571.68, ALogP 0.35, HBA 6, HBD 5, PSA 174.01, QED 0.31
Compound (SMILES): O=C(O)c1cccc(Cn2nc(-c3cccs3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c1
InChIKey: ZHDQUBQIHNVXSF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 496.93, ALogP 5.03, HBA 7, HBD 2, PSA 110.88, QED 0.37
Compound (SMILES): NC(=O)N1c2ccccc2CC(O)c2ccccc21
InChIKey: BMPDWHIDQYTSHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.49, HBA 2, HBD 2, PSA 66.56, QED 0.76
Compound (SMILES): CCN(CC)CC.N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: PVPOSUGQHVQKPC-RHKXEJGYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.3, ALogP 4.79, HBA 8, HBD 8, PSA 229.76, QED 0.03
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MZITZRIMWCHQRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 563.74, ALogP 6.65, HBA 6, HBD 1, PSA 81.7, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc(N(C)N2C(=O)C=C(C)C2=O)nc1C(F)(F)F
InChIKey: IFSMLVGASIQEST-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.28, ALogP 1.34, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: SOQWTLXKUZVNRS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.63, ALogP 7.22, HBA 5, HBD 2, PSA 105.83, QED 0.15
Compound (SMILES): C=CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: NOOMHYKWRAKBNS-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 317.43, ALogP 3.44, HBA 4, HBD 3, PSA 61.72, QED 0.44
Compound (SMILES): CCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RXKWCSFAWJEECE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.59, ALogP 4.83, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNC1CC1
InChIKey: JMLFTEUVKWTNSN-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 317.43, ALogP 3.41, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCCCc1nn(-c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VYPSRXIGJWWYNU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.56, ALogP 4.28, HBA 8, HBD 1, PSA 103.51, QED 0.34
Compound (SMILES): CCCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RXYHGDMFKBIBOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.53, ALogP 4.18, HBA 9, HBD 1, PSA 137.42, QED 0.24
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-PBIKNJLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MNCJMPPTISDLKZ-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 659.89, ALogP 4.11, HBA 9, HBD 6, PSA 175.9, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CGTCYPGDABZOCB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 485.98, ALogP 4.93, HBA 7, HBD 1, PSA 94.28, QED 0.34
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: SIQNAFXXGYZEEA-GAXZXCJVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 720.92, ALogP 4.52, HBA 6, HBD 5, PSA 166.49, QED 0.08
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)C(c2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: ONXYDVIDHDNVLL-GAXZXCJVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 720.92, ALogP 4.52, HBA 6, HBD 5, PSA 166.49, QED 0.08
Compound (SMILES): CC(C)CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC(C)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: XPCFCZGXCWMKNC-ZNORVHFESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 686.9, ALogP 4, HBA 6, HBD 5, PSA 166.49, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XIDPXWNAZUWBED-HWQSLELRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 1430.65
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]12C(=O)N1[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: DLHDQLOBEVYACK-QDRWXPAPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.55
Compound (SMILES): O=C(COc1ccc(SCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: YXFPCSKQERAOAU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.56, ALogP 5.53, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(OCCCOc2cccc(CSCCc3ccccc3)c2)cc1)NS(=O)(=O)c1cccs1
InChIKey: NNDRPNPOLHKHSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 671.91, ALogP 8.18, HBA 7, HBD 1, PSA 81.7, QED 0.1
Compound (SMILES): O=C(O)c1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc1
InChIKey: HHJWCONZILQEJI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.9, ALogP 4.97, HBA 6, HBD 2, PSA 110.88, QED 0.38
Compound (SMILES): NCCCCCC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: PEMUNVXTVRPTAA-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor, expressed as negative log of the Ki value
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.56, ALogP 6.04, HBA 2, HBD 1, PSA 46.33, QED 0.34
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: CWPJXPVVERJSEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.51, ALogP 4.48, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): COc1cc2cc(C(=O)CCCCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: MNRXYYFCPZCVMZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.67, ALogP 6.72, HBA 4, HBD 0, PSA 35.53, QED 0.19
Compound (SMILES): CC(C)NC(=O)CN1CCN(CCc2ccc(-c3cccc(N)n3)cc2)CC1
InChIKey: GJKKUWOOEFFGOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against rat neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 381.52, ALogP 2.02, HBA 5, HBD 2, PSA 74.49, QED 0.77
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1
InChIKey: BTEINZDTJWUOFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against rat neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.54, ALogP 4.24, HBA 5, HBD 1, PSA 58.28, QED 0.53
Compound (SMILES): NCC1c2ccccc2CCc2cc(Br)ccc21
InChIKey: BSFAXVVEEISITB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 302.21, ALogP 3.64, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCCCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: QSIZCLPYZNFPNL-SDURLSCFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 680.75, ALogP 6.58, HBA 6, HBD 4, PSA 132.8, QED 0.04
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CCc4ccccc4)CC3)cc2)n1
InChIKey: JPLKZTMYLGJGRL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against rat neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 386.54, ALogP 3.73, HBA 4, HBD 1, PSA 45.39, QED 0.67
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)c3cc4ccccc4[nH]3)ccc21
InChIKey: UPABGOZTDGNXSU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 468.51, ALogP 5.01, HBA 4, HBD 3, PSA 105.74, QED 0.37
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NC[C@@H]1OC(c2cccc(O)c2)Cc2c1ccc(O)c2O
InChIKey: SVFKIIFLKICBPG-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 287.31, ALogP 2.12, HBA 5, HBD 4, PSA 95.94, QED 0.63
Compound (SMILES): COc1cc2cc(C(=O)CC(O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: AUJYQBRWBOJLEL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.67, ALogP 5.69, HBA 5, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): NC[C@@H]1OC2(CCCCC2)Cc2c1ccc(O)c2O
InChIKey: MWZPAYJAPPEPRS-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 263.34, ALogP 2.37, HBA 4, HBD 3, PSA 75.71, QED 0.68
Compound (SMILES): NC(=O)N(O)[C@H]1C[C@@H](c2cccc(Oc3ccc(F)cc3)c2)C1
InChIKey: NVROTCNAJFIFJP-XBXGTLAGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested in vitro for inhibition against 5-lipoxygenase in intact human neutrophils
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.33, ALogP 3.63, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): CC(C)CN1CCN(CCc2ccc(-c3cccc(N)n3)cc2)CC1
InChIKey: SKHVMUAVXNDFIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against rat neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.5, ALogP 3.15, HBA 4, HBD 1, PSA 45.39, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2
InChIKey: UCJOMTSRQPQWLO-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.44, ALogP 3.86, HBA 3, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1
InChIKey: CRXHZADXSYCADC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.52, ALogP 5.85, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: OFLWRNCEFSGWJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.39, ALogP 2.23, HBA 4, HBD 3, PSA 100.45, QED 0.61
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 435.53, ALogP 4.16, HBA 5, HBD 2, PSA 112.07, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 16210.6 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(-c4ccccc4)cc32)CC1
InChIKey: BRPYQZBXHSAXJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.44, ALogP 3.39, HBA 6, HBD 1, PSA 48.69, QED 0.71
Compound (SMILES): COc1cc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc(OC)c1
InChIKey: GJUNCAUBMKTRRC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.94, ALogP 5.29, HBA 7, HBD 1, PSA 92.04, QED 0.35
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](C)(C)C2
InChIKey: FESJTOGKKMDYHG-LWSHRDBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 ~ 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 302.39, ALogP 1.99, HBA 3, HBD 1, PSA 38.69, QED 0.64
Compound (SMILES): NC[C@@H]1OC(CC2CCCC2)Cc2c1ccc(O)c2O
InChIKey: LRRXEOSYJLVRAV-MHTVFEQDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.74
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(C(=O)Cc4ccccc4)CC3)cc2)n1
InChIKey: OGBDXFPHEQDXMH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against rat neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.53, ALogP 3.26, HBA 4, HBD 1, PSA 62.46, QED 0.69
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(C)cc2)cc1
InChIKey: ZHMCVCIURRJGLE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 441.57, ALogP 6.75, HBA 4, HBD 0, PSA 42.68, QED 0.2
Compound (SMILES): NC(=O)N(O)[C@H]1C[C@H](c2cc3ccccc3s2)C1
InChIKey: HZUKONWCAIZARL-MGCOHNPYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested in vitro for inhibition against 5-lipoxygenase in intact human neutrophils
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 262.33, ALogP 2.92, HBA 3, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): CCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OAQWPJALNVUNJJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.54, ALogP 4.04, HBA 7, HBD 1, PSA 94.28, QED 0.48
Compound (SMILES): CCCCc1nn(CC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPQUNKVDDNKQMS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.53, ALogP 3.69, HBA 7, HBD 1, PSA 94.28, QED 0.44
Compound (SMILES): CCCCc1nn(CC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JNZPWRFNTXNWAX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 431.54, ALogP 3.94, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(O)c1cc[n+](Cc3ccccc3)cc1)C2
InChIKey: SQTQNYMNESABEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 390.46, ALogP 3.13, HBA 4, HBD 1, PSA 59.64, QED 0.66
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: UOJPFJQTWKMSJM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.61, ALogP 5.94, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(O)C1CC[N+](Cc3ccccc3)(Cc3ccccc3)CC1)C2
InChIKey: NDNZNGGMIRADBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 486.63, ALogP 5.05, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccc(COc3cccc(/C(O)=C/C(=O)C(=O)O)c3)cc2)c1
InChIKey: HMWPACMOQISDPS-GACBQCINSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.47, ALogP 3.95, HBA 8, HBD 4, PSA 167.66, QED 0.16
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2cccc(COc3cccc(/C(O)=C/C(=O)C(=O)O)c3)c2)c1
InChIKey: ZPPVQOGDDFBPBF-GACBQCINSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 518.47, ALogP 3.95, HBA 8, HBD 4, PSA 167.66, QED 0.16
Compound (SMILES): CCNCC(O)c1cccc(O)c1
InChIKey: SQVIAVUSQAWMKL-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 181.24, ALogP 1.04, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1
InChIKey: ZFPHKXNPMLFGIA-RYKRAMJASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of CCK-B receptor by displacing [125I]bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 717.81, ALogP 4.82, HBA 6, HBD 5, PSA 158.49, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: AXEWWYOJDKJHAO-JMPYQMFUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of CCK-B receptor by displacing [125I]bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 725.91, ALogP 5.36, HBA 6, HBD 5, PSA 158.49, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: HSJQIFPVOYYKIU-DTXPUJKBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory potency against human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 746.77, ALogP 2.42, HBA 9, HBD 7, PSA 260.75, QED 0.09
Compound (SMILES): NC(=O)c1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1
InChIKey: DBJHAXOSSZFVGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 313.39, ALogP 2.23, HBA 4, HBD 3, PSA 100.45, QED 0.61
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CNC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: AXSQIUFBWNPAML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 536.68, ALogP 5.76, HBA 6, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): CC(C)(C)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: PGKUTYZXZWIMFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.49, ALogP 3.89, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): O=C(CCS)O[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OBWQYTZSBJXFIF-JTQLQIEISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 254.31, ALogP 1.55, HBA 4, HBD 2, PSA 63.6, QED 0.6
Compound (SMILES): N=C(N)NCCCNC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: NBHMYLMOACSAPG-SFHVURJKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.54, ALogP 0.34, HBA 4, HBD 7, PSA 167.43, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: NOVVCLRXWROCGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 448.47, ALogP 3.35, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(C)(=O)O)c1ccccc1
InChIKey: YJJZLIOHRPPHJA-YFQWSKTNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 648.74, ALogP 5.28, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(C)(=O)O)c1ccccc1
InChIKey: IIFUXLBLPCKAEF-RYKRAMJASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 634.71, ALogP 4.89, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccsc4)cc3)sc2cc1OC
InChIKey: KHVCAPTWEKUUOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.57, ALogP 5.13, HBA 5, HBD 0, PSA 39.41, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1
InChIKey: SMFGROCXHRURCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.57, ALogP 4.86, HBA 6, HBD 0, PSA 65.71, QED 0.2
Compound (SMILES): CN(C)CC#Cc1ccc2c(c1)OCO2
InChIKey: OJSWLFGDAOSKMO-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibitory activity against bovine plasma semicarbazide-sensitive amine oxidase (SSAO)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 203.24, ALogP 1.33, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 4664 nM (pChEMBL 5.329999923706055)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HZFTWHZKERFIPD-YETVUXLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity was assessed using competitive binding assay labeled with [3H]DPDPE (6.3 nM) for Opioid receptor delta 1
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccc2c(c1)N(CC(=O)N[C@H]1CCCN(C(=N)N)C1O)C(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIKey: CZMNWDRTMORPCH-JKWHCSCVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): CCn1cc2c(n1)Nc1cc(Cl)c(Cl)cc1N=C2N1CCN(C)CC1
InChIKey: HCQLXDPSICPBJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.3, ALogP 3.59, HBA 6, HBD 1, PSA 48.69, QED 0.82
Compound (SMILES): CCOC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIKey: KRRJIXOBNSNFLN-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the binding affinity against alpha-chymotrypsin
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 266.68, ALogP 2.71, HBA 4, HBD 0, PSA 56.51, QED 0.49
Compound (SMILES): CCN(CC)CC.Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCCOP(=O)(O)Oc3ccccc3Cl)c3ccccc32)c2ccccc12
InChIKey: SAZYNZJFPMCDAQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 720.29, ALogP 10.4, HBA 6, HBD 2, PSA 94.72, QED 0.05
Compound (SMILES): CCN(CC)CC.N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: QSVPGDRZGKXCCN-LFXJZBHMSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 725.27, ALogP 7.63, HBA 6, HBD 5, PSA 155.77, QED 0.04
Compound (SMILES): O=C(NS(=O)(=O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)c1cccs1
InChIKey: YHFDLIAMXJUKHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 521.73, ALogP 6.19, HBA 5, HBD 1, PSA 63.24, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cccs1
InChIKey: RODREHKJZDRDIM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 438.36, ALogP 5.24, HBA 4, HBD 1, PSA 63.24, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: WUJFPISTJYLWCX-ZHARXUKSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 922.42, ALogP 6.35, HBA 9, HBD 8, PSA 242.07, QED 0.03
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc(F)cc4)cc3)sc2cc1OC
InChIKey: FUUAKMKHJMTYEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 436.53, ALogP 5.21, HBA 4, HBD 0, PSA 39.41, QED 0.28
Compound (SMILES): COc1ccc(C#CCN(C)C)cc1OC
InChIKey: LKVDUWKUINFEGD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibitory activity against bovine plasma semicarbazide-sensitive amine oxidase (SSAO)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 219.28, ALogP 1.62, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: IWFPYIFSXCXCOH-FYGBZDAYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 825.38, ALogP 9.2, HBA 7, HBD 5, PSA 168.08, QED 0.03
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCCC(=O)O
InChIKey: OWRYEBLJLNYOPC-DYESRHJHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 479.57, ALogP 2.26, HBA 6, HBD 5, PSA 154.06, QED 0.15