lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc2c1CC(CC1CN=CN1)CC2
InChIKey: BMPZSZPBZNKNFC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 248.76, ALogP 2.84, HBA 2, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): C1=NCC(CC2CCc3ccccc3C2)N1
InChIKey: VOZDIWQCBQGDFQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 214.31, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): N=C(N)c1ccc(-c2cc3cc(C(=N)N)ccc3o2)cc1
InChIKey: JRXHEVUXNLGIOP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.31, ALogP 2.67, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): CC(/C=N/O)CC#CCN1CCCC1
InChIKey: AVBRLEVRCOCAPV-ZRDIBKRKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB in genetically transformed mouse cell line (m1C2) transfected with Muscarinic acetylcholine receptor M1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 194.28, ALogP 1.57, HBA 3, HBD 1, PSA 35.83, QED 0.32
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)Nc2ccccc2)cc1
InChIKey: RSQKLNPEVRMWQM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 608.76, ALogP 7.09, HBA 6, HBD 2, PSA 110.16, QED 0.18
Compound (SMILES): N=C(N)c1ccc(-c2[nH]c3cc(C(=N)N)ccc3c2N)cc1
InChIKey: YUOZLSIYZUGXHG-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 292.35, ALogP 1.99, HBA 3, HBD 6, PSA 141.55, QED 0.32
Compound (SMILES): NNC(=O)Cc1ccc(-n2cccc2)cc1
InChIKey: DJTWCUVOEIDFJZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 15 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 215.26, ALogP 1.01, HBA 3, HBD 2, PSA 60.05, QED 0.46
Compound (SMILES): NNC(=O)Cc1cccc(-n2cccc2)c1
InChIKey: CXENFCOXZDPSEA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 15 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 215.26, ALogP 1.01, HBA 3, HBD 2, PSA 60.05, QED 0.46
Compound (SMILES): NNC(=O)c1ccccc1-n1cccc1
InChIKey: ZPLLLYUFDQNKQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): CC(C)=NNC(=O)Cc1ccc(-n2cccc2)cc1
InChIKey: PIYVRHFXCSOYQA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 15 min of incubation at pH 7.2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NCC(=O)O)C(=O)Nc1ccccc1
InChIKey: IEJUQNIPUKZOAL-SFTDATJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 425.53, ALogP 2.83, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): COc1cccc2c1SC(=O)CN(C1CCCC1)C2=O
InChIKey: ZGSJXYCUXMKBAY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 291.37, ALogP 2.71, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): O=C1CN(C2CCCC2)C(=O)c2cccc(Cl)c2S1
InChIKey: YIWALYDBQDXAKF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.79, ALogP 3.36, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C1=NC[C@H](C2C[C@@]23CCc2ccccc2C3)N1
InChIKey: AMXWFUMPTGFRGD-DMJDIKPUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.32, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): C1=NC[C@@H](C2C[C@@]23CCc2ccccc2C3)N1
InChIKey: AMXWFUMPTGFRGD-FGRDXJNISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 226.32, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CCOC(Cc1ccc(OCCNC2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O
InChIKey: HVDSIJKSGFPIAE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 462.57, ALogP 4.93, HBA 6, HBD 2, PSA 80.15, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: AOUDPIOKGFFNEQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 3.43, HBA 2, HBD 1, PSA 24.39, QED 0.88
Compound (SMILES): C1=NC[C@@H](C2CC23Cc2ccccc2C3)N1
InChIKey: SCHYCBJINGABST-ABLWVSNPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 212.3, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: MFDDFJXXVOMZLW-XFQWPLCWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 654.85, ALogP 5.98, HBA 5, HBD 4, PSA 127.84, QED 0.12
Compound (SMILES): CCCc1ccc(CC[C@H](C[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: QAYDNEIOSCTECQ-QCNZEISBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 653.86, ALogP 7.27, HBA 4, HBD 3, PSA 115.81, QED 0.12
Compound (SMILES): CCCN(CCc1cccc(O)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: UEWWTSZFOOGNQE-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.45, ALogP 0.37, HBA 6, HBD 4, PSA 142.19, QED 0.49
Compound (SMILES): C1=NCC([C@@H]2[C@@H]3Cc4ccccc4C[C@@H]32)N1
InChIKey: ZTOZMRNKMZKZSI-QXUFSTMISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 212.3, ALogP 1.65, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ABDGWYREVLSZCO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 666.8, ALogP 6.41, HBA 8, HBD 1, PSA 127.67, QED 0.17
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: LABWOBZQQQGAEC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 644.79, ALogP 5.9, HBA 8, HBD 1, PSA 127.67, QED 0.2
Compound (SMILES): CCCc1nc2ccc(N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: WKLCKDWRZDOIQX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 580.71, ALogP 5.25, HBA 7, HBD 1, PSA 101.37, QED 0.26
Compound (SMILES): C1=NCC2(CC3(Cc4ccccc4C3)C2)N1
InChIKey: ZVERSYQRLZHFIY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 212.3, ALogP 1.94, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): CCCc1ccc(CC[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: NKDAHLSBYWSQCA-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.62, ALogP 5.22, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)C(C)C
InChIKey: JPWICWCKANHMHT-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.45, ALogP 0.67, HBA 5, HBD 3, PSA 121.96, QED 0.63
Compound (SMILES): CCCN(CCc1cccc(OC)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: BCFJLDKEDRAZBZ-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.48, ALogP 0.68, HBA 6, HBD 3, PSA 131.19, QED 0.54
Compound (SMILES): CCCN(CCc1ccc(O)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: XZYRYUBODJBXBL-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.45, ALogP 0.37, HBA 6, HBD 4, PSA 142.19, QED 0.49
Compound (SMILES): CCOC(=O)N(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: KNYTYCPABXXTHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.65, ALogP 5.28, HBA 5, HBD 1, PSA 82.19, QED 0.47
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CC(=O)NN)cc1
InChIKey: NSWUJUGGXZWIPH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 15 min of incubation at pH 7.2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 1.63, HBA 3, HBD 2, PSA 60.05, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C=C(CC1CN=C(N)O1)CC2
InChIKey: BXHCOGBRUYEEON-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.43, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NNC(=O)c1cccc(-n2cccc2)c1
InChIKey: CYTJUPHWPUHAHR-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 15 min of incubation at pH 7.2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): NNC(=O)c1ccc(-n2cccc2)cc1
InChIKey: GPXSNEVNUORJCZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 15 min of incubation at pH 7.2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1
InChIKey: YBQRUOMICVULNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.65
Compound (SMILES): C1=NC[C@@]2(CC[C@@H]3Cc4ccccc4C[C@H]3C2)N1
InChIKey: BAMMEMQIAYAJNE-PMPSAXMXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 240.35, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)CCC(CC1CN=C(N)O1)=C2
InChIKey: RMHZZVQLDNPPDA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.43, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=NCC(CC2=Cc3ccccc3CC2)O1
InChIKey: WSWSUWJOQJJFLO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 228.29, ALogP 2.12, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1
InChIKey: SVSIYIWGZAPXIV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 702.92, ALogP 7.47, HBA 8, HBD 2, PSA 136.46, QED 0.12
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1
InChIKey: PWSPOXHSBBJQCY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 613.82, ALogP 7.35, HBA 6, HBD 1, PSA 98.13, QED 0.18
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(F)cc2)cc1
InChIKey: HBDYWMKHQGTPQX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 611.74, ALogP 6.84, HBA 6, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): NC1=NC(CC2=Cc3ccccc3CC2)CN1
InChIKey: HYFSAPNPEDBFFY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 227.31, ALogP 1.69, HBA 3, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): C1=C(Cc2c[nH]cn2)CCc2ccccc21
InChIKey: QIQYSWOPQMALNC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 210.28, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CCC(CC1CN=CN1)=C2
InChIKey: XDZBVZMDNGYWTG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: YGSXHXIKDSYAGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 556.68, ALogP 6.1, HBA 4, HBD 1, PSA 72.96, QED 0.32
Compound (SMILES): ClCCOP(OCCCl)OCCCl
InChIKey: LUVCTYHBTXSAMX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 269.49, ALogP 2.98, HBA 3, HBD 0, PSA 27.69, QED 0.48
Compound (SMILES): CCOC(Cc1ccc(OCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIKey: FKYNRYCTBTZMRP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.47, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): Cc1c(C(=O)N=C(N)N)cnn1-c1ccccc1
InChIKey: IAOYHHXUFPDNCZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 243.27, ALogP 0.59, HBA 3, HBD 2, PSA 99.29, QED 0.6
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2nn[nH]n2)cc1
InChIKey: ORSDLSAPUWBBJP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 585.69, ALogP 4.21, HBA 9, HBD 2, PSA 152.59, QED 0.25
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIKey: ZWPCPODNNIPOQC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 574.75, ALogP 5.97, HBA 6, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): C[C@@]1(C[C@H]2CN=CN2)CCc2ccccc2C1
InChIKey: FSAVOJFESJPQEK-LSDHHAIUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 228.34, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): C[C@@]1(C[C@@H]2CN=CN2)CCc2ccccc2C1
InChIKey: FSAVOJFESJPQEK-HUUCEWRRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 228.34, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCCc1nc2ccc(N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: DUXLVYMBRCDUJQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.68, ALogP 4.35, HBA 7, HBD 1, PSA 101.37, QED 0.34
Compound (SMILES): CCCCc1nc2ccc(N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: ILFDLVXHWZQLCI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 558.7, ALogP 4.74, HBA 7, HBD 1, PSA 101.37, QED 0.3
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccs2)cc1
InChIKey: YAXRMXZPNSGQST-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 599.78, ALogP 6.76, HBA 7, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): N=C(N)NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1
InChIKey: GDXBRVCQGGKXJY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.36, ALogP 1.92, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): N=C(N)NC(=O)c1cnn(-c2cccc3ccccc23)c1C1CC1
InChIKey: PWCQUYVBQAFFPI-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 319.37, ALogP 2.53, HBA 4, HBD 3, PSA 96.79, QED 0.51
Compound (SMILES): CC1(CC2=Cc3ccccc3CC2)CN=CN1
InChIKey: XWOKQRYKGQBUQK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 226.32, ALogP 2.8, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): C1=NC[C@H](C2CC23Cc2ccccc2C3)N1
InChIKey: SCHYCBJINGABST-ZGTCLIOFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 212.3, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC(NCC1CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC1)CCC2
InChIKey: RYHPEQQPQCIMIB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was evaluated for the inhibitory activity against human Neuropeptide Y receptor type 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 514.09, ALogP 4.5, HBA 6, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(-c5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: ILZXOOGQPIFULM-SSHYCOHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu receptor in rat brain.
Measurement: Ki > 5682 nM (pChEMBL 5.244999885559082)
Descriptors: MW 474.6, ALogP 5.53, HBA 3, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Fc1ccc2oc(CC3CN=CN3)cc2c1
InChIKey: RCZFCLUNYDMKFU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 218.23, ALogP 2.11, HBA 3, HBD 1, PSA 37.53, QED 0.84
Compound (SMILES): C1=NCC(Cc2cc3ccccc3o2)N1
InChIKey: XYKLDBVIJCCWKG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 200.24, ALogP 1.98, HBA 3, HBD 1, PSA 37.53, QED 0.8
Compound (SMILES): C1=NCC(CC2Cc3ccccc3C2)N1
InChIKey: OOIBKWSVXJWTHR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 200.28, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: YCIJYNVFOZVYJT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 33.62, QED 0.88
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O
InChIKey: WRSFLISDAGMKHV-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 482.37, ALogP 5.67, HBA 4, HBD 1, PSA 60.69, QED 0.33
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: LGNXJXGDGWVPTG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 557.72, ALogP 5.79, HBA 6, HBD 1, PSA 98.13, QED 0.27
Compound (SMILES): CCOc1ccc(OCC(=O)OC(C)C)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: ONTIHFQUOFXRIF-FKAPRUDGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 683.19, ALogP 4.35, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQQYDLPVVQFZEU-IADCTJSHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 655.14, ALogP 3.57, HBA 9, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NCCWKDKNIQUYAI-JULUKTQUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells
Measurement: Ki = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2597.12
Compound (SMILES): CCOC(Cc1ccc(OCCCN2c3ccccc3OCOc3ccccc32)cc1)C(=O)O
InChIKey: KSBOHRFABLKVLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.53, ALogP 5.05, HBA 6, HBD 1, PSA 77.46, QED 0.42
Compound (SMILES): CCOC(Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIKey: OCSNIPAKIFPWTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.47, ALogP 4.3, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)CC1
InChIKey: RZXQBIKGWSLVEK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.53, ALogP 5.68, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Clc1cccc2ccc(CC3CN=CN3)cc12
InChIKey: LICJPBUGTHDADI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 244.72, ALogP 3.04, HBA 2, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1
InChIKey: OMCJYUDICKFVIV-OSIQOQRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 624.69, ALogP 1.46, HBA 7, HBD 6, PSA 208.07, QED 0.14
Compound (SMILES): CCOC(Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIKey: RJPILEUQKHRVTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.49, ALogP 5.3, HBA 3, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O
InChIKey: MFNINLDQACVMCQ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 561.27, ALogP 6.43, HBA 4, HBD 1, PSA 60.69, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: IQMJRVASBDOVFL-RZFHSFIVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 618.71, ALogP 1.13, HBA 8, HBD 5, PSA 197.07, QED 0.17
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JNXWCKKGQXTJBZ-FPECLWEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2685.24
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WKFMTQONVVTXKY-YRUYSJSWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells
Measurement: Ki = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2767.34
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: QENZECCKNUZHEO-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 631.14, ALogP 3.04, HBA 8, HBD 3, PSA 155.94, QED 0.27
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QUIHYEFPGVPGCQ-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1760.14
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PMIWIKDIKFWORQ-DBQVOORUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2368.91
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCCCc1ccccc1
InChIKey: NEDPAGZVHKGXPA-MLAOWLDNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 567.68, ALogP 3.77, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): CCCCN(CC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: CGXREZRUTGTAGJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.44, ALogP 6.46, HBA 4, HBD 0, PSA 32.26, QED 0.45
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: HMCMZJAZQADXMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.38, ALogP 5.68, HBA 4, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(O)cc1
InChIKey: MQNJDHXODGUTNV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 305.76, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): Nc1ccc(Sc2ccc(N)cc2)cc1
InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.31, ALogP 3, HBA 3, HBD 2, PSA 52.04, QED 0.76
Compound (SMILES): CCOC(Cc1ccc(OCC/C=C2/c3ccccc3COc3ccccc32)cc1)C(=O)O
InChIKey: QHYIJIGBWHKSCL-MYKKPKGFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 444.53, ALogP 5.51, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: HCRZKUHDDTVHQM-GMTSZFNJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 668.84, ALogP 5.62, HBA 6, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: LPNMHHHHHHDQDN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 448.5, ALogP 1.49, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1cccc(I)c1
InChIKey: PYTIEHIIMNFIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 664.59, ALogP 6.57, HBA 4, HBD 1, PSA 72.96, QED 0.21
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC(C)C)C(C)C)c1
InChIKey: YGXQPSGGFNXMEK-MBSDFSHPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.63, ALogP 2.3, HBA 7, HBD 3, PSA 131.03, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1
InChIKey: RNMMZKILPCPBLO-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 583.08, ALogP 3.64, HBA 7, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): COc1ccccc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: KAFDAJYQBQRJGM-CPJSRVTESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Clc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: MBYRWLFNVFMLCK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.74, ALogP 3.06, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccc(OCC(=O)O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQNOSUGXDKSHRE-DWACAAAGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 641.11, ALogP 3.49, HBA 8, HBD 4, PSA 168.33, QED 0.19
Compound (SMILES): C1=NCC(CC2=Cc3ccccc3CC2)N1
InChIKey: WNPGIHKSPQIODH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): C1=C(CC2=NCCN2)CCc2ccccc21
InChIKey: WETRBJOSGIDJHQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)CCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: HQKHAIXFILRCNW-IRLDBZIGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.27, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): C1=NC[C@H](C[C@]23CCc4ccccc4C2C3)N1
InChIKey: UBVJBBCZXIOSMF-JDLVMGNASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.32, ALogP 2.5, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): O=C(O)/C(=C/c1ccc(OCc2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: PMBIASLVECKUIT-LSCVHKIXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.72, ALogP 4.87, HBA 5, HBD 2, PSA 101.41, QED 0.37
Compound (SMILES): O=C(O)C1=Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2NC(c2cccnc2Cl)=N1
InChIKey: DHUWNGUDRULOKY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.72, ALogP 4.99, HBA 6, HBD 3, PSA 116.57, QED 0.45
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: VIIORGGCTLITHW-BPKZVAPOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for the inhibition of HIV-2 protease
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 796.03, ALogP 5.39, HBA 8, HBD 6, PSA 187.43, QED 0.06
Compound (SMILES): Cc1cc2c(cc1C)CC(CC1CN=CN1)C2
InChIKey: MOZAMAQLWQBIOW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 228.34, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CN(C)C(=O)CC1(O)CCCC(/C=C/C(O)CCCCc2ccc(N=[N+]=[N-])c(I)c2)C1
InChIKey: PDKBOKVLGLOOGX-PKNBQFBNSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.45, ALogP 5.26, HBA 4, HBD 2, PSA 109.53, QED 0.11
Compound (SMILES): CN(C)C(=O)CC1(O)CCCC(/C=C/C(O)CCCCc2ccc(N=[N+]=[N-])cc2)C1
InChIKey: PFJWZQPRTBISOJ-SDNWHVSQSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 2, PSA 109.53, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: DOBARAYAGKVEBY-UAXGYZNNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonistic activity towards Melanocortin 1 receptor in Xenopus frog skin using competitive binding in the presence of 500 pM of alpha-melanocyte stimulating hormone
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1077.26