lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=NC[C@]2(CC[C@@H]3Cc4ccccc4C[C@H]3C2)N1
InChIKey: BAMMEMQIAYAJNE-OWCLPIDISA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 240.35, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: HLBLWEWZXPIGSM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 200.24, ALogP 2.64, HBA 3, HBD 2, PSA 61.27, QED 0.73
Compound (SMILES): CCOC(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: DSPWOPXVRYCAHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 418.49, ALogP 5.43, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CCOC(Cc1ccc(OCC=C2c3ccccc3OCOc3ccccc32)cc1)C(=O)O
InChIKey: RLSCYFBKAZIYJD-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.5, ALogP 4.96, HBA 5, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): CCOC(Cc1ccc(OCCC2Sc3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: TUADPXVZIXAGBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.56, ALogP 6.13, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C#CCN2C(=O)N(CC#Cc3cnn(C(=O)OC(C)(C)C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cn1
InChIKey: FXTWYWBGWZINLV-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 734.85, ALogP 4.73, HBA 11, HBD 2, PSA 152.25, QED 0.27
Compound (SMILES): Clc1cccc2c1CC(CC1CN=CN1)CC2
InChIKey: BMPZSZPBZNKNFC-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 = 5.012 nM (pChEMBL 8.300000190734863)
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: 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 = 10 nM (pChEMBL 8)
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: 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 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 278.31, ALogP 2.67, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)O)s2)cc1
InChIKey: OGAHZDMHUZJUCM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.52, ALogP 4.73, HBA 5, HBD 2, PSA 100.54, QED 0.55
Compound (SMILES): CC(/C=N/O)CC#CCN1CCCC1
InChIKey: AVBRLEVRCOCAPV-ZRDIBKRKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from Muscarinic acetylcholine receptor M2 from rat heart homogenates
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 608.76, ALogP 7.09, HBA 6, HBD 2, PSA 110.16, QED 0.18
Compound (SMILES): Cc1cccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c1
InChIKey: WSVIZKVFQAXLNK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.43, ALogP 4.7, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)N(C)c1cc(-c2ccccc2)sc1C(=O)O
InChIKey: GMDOMWOAZGYHCG-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 351.43, ALogP 4.7, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIKey: XIAFQNHGZVFYAE-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.45, ALogP 4.95, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): N=C(N)c1ccc(-c2[nH]c3cc(C(=N)N)ccc3c2N)cc1
InChIKey: YUOZLSIYZUGXHG-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 = 3120 nM (pChEMBL 5.510000228881836)
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 0 min of incubation at pH 7.2
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 0 min of incubation at pH 7.2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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 0 min of incubation at pH 7.2
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 425.53, ALogP 2.83, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): O=C1N(CC#Cc2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cn[nH]c1
InChIKey: GLZWTMFKQRUUNL-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 534.62, ALogP 2.22, HBA 5, HBD 4, PSA 121.37, QED 0.28
Compound (SMILES): O=C(Cc1ccc(C(=O)O)nc1)NS(=O)(=O)c1ccccc1
InChIKey: HQHVQNBQIHCMFV-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.33, ALogP 0.83, HBA 5, HBD 2, PSA 113.43, QED 0.84
Compound (SMILES): O=C(O)c1ccc(C(Cc2ccccc2)C(=O)O)cn1
InChIKey: ODAGOQCTPRRXEW-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 271.27, ALogP 2.19, HBA 3, HBD 2, PSA 87.49, QED 0.87
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 in rabbit lung
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 in rabbit lung
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: 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 = 25.12 nM (pChEMBL 7.599999904632568)
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: 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 = 1.995 nM (pChEMBL 8.699999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 462.57, ALogP 4.93, HBA 6, HBD 2, PSA 80.15, QED 0.44
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)O
InChIKey: YXUKYZQBPFMUTF-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.59, ALogP 4.92, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: AOUDPIOKGFFNEQ-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 = 158.49 nM (pChEMBL 6.800000190734863)
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: 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 = 398.11 nM (pChEMBL 6.400000095367432)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 653.86, ALogP 7.27, HBA 4, HBD 3, PSA 115.81, QED 0.12
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cccnc2)NC1=O
InChIKey: PCIBUHVDZAWXQX-BMRUJSFTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1277.83
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: 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 < 1000 nM (pChEMBL 6)
Descriptors: MW 212.3, ALogP 1.65, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): C1=NCC([C@H]2[C@@H]3Cc4ccccc4C[C@@H]32)N1
InChIKey: ZTOZMRNKMZKZSI-DZJIMAEBSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 580.71, ALogP 5.25, HBA 7, HBD 1, PSA 101.37, QED 0.26
Compound (SMILES): O=C1N(CC#Cc2cncnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cncnc1
InChIKey: XOLVDFXWMURAJE-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 558.64, ALogP 2.35, HBA 7, HBD 2, PSA 115.57, QED 0.35
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1ccsc1)C(=O)N(CC#Cc1ccsc1)[C@@H]2Cc1ccccc1
InChIKey: YJVFAOAZOLDMFM-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 606.81, ALogP 6.69, HBA 5, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): C1=NCC2(CC3(Cc4ccccc4C3)C2)N1
InChIKey: ZVERSYQRLZHFIY-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 = 6309.57 nM (pChEMBL 5.199999809265137)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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(CCN)CCc1ccccc1
InChIKey: HSZMTMCLMZJVKO-USXIJHARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 390.44, ALogP -0.78, HBA 6, HBD 4, PSA 147.98, QED 0.45
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.45, ALogP 0.67, HBA 5, HBD 3, PSA 121.96, QED 0.63
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)CC(C)C
InChIKey: NETGNERKSZIJFZ-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.48, ALogP 0.91, HBA 5, HBD 3, PSA 121.96, QED 0.59
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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 0 min of incubation at pH 7.2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: 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 = 251.19 nM (pChEMBL 6.599999904632568)
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 0 min of incubation at pH 7.2
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 0 min of incubation at pH 7.2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: JHTPFKLMWLHCND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit protein-tyrosine kinase activity of p56lck (isolated from bovine thymus) in vitro.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 269.26, ALogP 2.45, HBA 5, HBD 3, PSA 96.69, QED 0.59
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: Ability to inhibit protein-tyrosine kinase activity of p56lck (isolated from bovine thymus) in vitro.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: 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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 240.35, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CCc1cc(-c2ccc(Cl)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: BWSZHEONLXBVNB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 428.96, ALogP 5.71, HBA 5, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: TVSDPVWVGLIHAP-NTXBJTMNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1299.89
Compound (SMILES): Cc1ccc2c(c1)CCC(CC1CN=C(N)O1)=C2
InChIKey: RMHZZVQLDNPPDA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.32, ALogP 2.43, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=NCC(CC2=Cc3c(Cl)cccc3CC2)O1
InChIKey: CNJXFZOUGOTQNK-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 262.74, ALogP 2.77, HBA 3, HBD 1, PSA 47.61, QED 0.89
Compound (SMILES): NC1=NCC(CC2=Cc3ccccc3CC2)O1
InChIKey: WSWSUWJOQJJFLO-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 = 63.1 nM (pChEMBL 7.199999809265137)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 611.74, ALogP 6.84, HBA 6, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)O)nc1
InChIKey: OHPMKVQGZMSQNJ-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 287.23, ALogP 1.94, HBA 5, HBD 2, PSA 122.43, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(C(=O)O)nc1
InChIKey: CZOWJZAYZRRPIT-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 276.68, ALogP 2.69, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): NC1=NC(CC2=Cc3ccccc3CC2)CN1
InChIKey: HYFSAPNPEDBFFY-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 227.31, ALogP 1.69, HBA 3, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): Cc1ccc(N(CC(=O)O)C(=O)C(C)S)cc1
InChIKey: VPPWOBIDQRGXMK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 253.32, ALogP 1.73, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIKey: CHXZZSJRALAMSH-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 272.26, ALogP 2.04, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccccc2F)cn1
InChIKey: XPDRDECZNJUFBI-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 260.22, ALogP 2.17, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CCN(N=O)C(N)=O
InChIKey: FUSGACRLAFQQRL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 117.11, ALogP 0.07, HBA 3, HBD 1, PSA 75.76, QED 0.41
Compound (SMILES): O=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: HYNYUFZPPJMPOB-UTWJFGBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity towards HIV-Protease enzyme.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 486.62, ALogP 3.51, HBA 4, HBD 3, PSA 92.69, QED 0.43
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(C(=O)O)nc2)cc1
InChIKey: FWRBDFWFADWJEK-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 2.1, HBA 4, HBD 2, PSA 82.53, QED 0.9
Compound (SMILES): CC(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1C
InChIKey: HOAOAEJQZZRRSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase (AChE)
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 263.32, ALogP 0.49, HBA 5, HBD 1, PSA 88.07, QED 0.73
Compound (SMILES): C1=C(Cc2c[nH]cn2)CCc2ccccc21
InChIKey: QIQYSWOPQMALNC-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 = 630.96 nM (pChEMBL 6.199999809265137)
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: 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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIKey: UTUNOFMGCOMZGT-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 256.26, ALogP 2.34, HBA 3, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: YGSXHXIKDSYAGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.49, ALogP 2.98, HBA 3, HBD 0, PSA 27.69, QED 0.48
Compound (SMILES): CCOC(Cc1ccc(OCCCN2c3ccccc3CCc3ccccc32)cc1)C(=O)O
InChIKey: UCRMCPAGLIQUQC-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.56, ALogP 5.42, HBA 4, HBD 1, PSA 59, QED 0.42
Compound (SMILES): CCOC(Cc1ccc(OCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIKey: FKYNRYCTBTZMRP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.47, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C#CCN2C(=O)N(CC#Cc3cnn(C(=O)OC(C)(C)C)c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)cn1
InChIKey: SWPGOMFSANJZHN-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 774.92, ALogP 6.53, HBA 11, HBD 0, PSA 130.25, QED 0.2
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1cnc3ccccc3c1)C(=O)N(CC#Cc1cnc3ccccc3c1)[C@@H]2Cc1ccccc1
InChIKey: CSXGEGCRJVCCJY-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 696.85, ALogP 7.67, HBA 5, HBD 0, PSA 67.79, QED 0.17
Compound (SMILES): Cc1c(C(=O)N=C(N)N)cnn1-c1ccccc1
InChIKey: IAOYHHXUFPDNCZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 243.27, ALogP 0.59, HBA 3, HBD 2, PSA 99.29, QED 0.6
Compound (SMILES): CCc1cc(-c2cccc(C(F)(F)F)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: GBQJYQUQMXHDLH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 462.52, ALogP 6.07, HBA 5, HBD 2, PSA 83.92, QED 0.36
Compound (SMILES): COCCOCn1cc(C#CCN2C(=O)N(CC#Cc3cnn(COCCOC)c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)cn1
InChIKey: UDFZCXXBDDYSFF-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 750.9, ALogP 4.2, HBA 11, HBD 0, PSA 114.57, QED 0.12
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2nn[nH]n2)cc1
InChIKey: ORSDLSAPUWBBJP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 574.75, ALogP 5.97, HBA 6, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): CCCS(=O)(=O)N1N=C(OS(C)(=O)=O)CC1c1ccccc1
InChIKey: APTCAOUCJWKUDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase (AChE)
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 346.43, ALogP 1.46, HBA 6, HBD 0, PSA 93.11, QED 0.75
Compound (SMILES): CCc1cc(-c2ccc(N(C)C)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: QDBZREYLJBZHBY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.59, ALogP 5.12, HBA 6, HBD 2, PSA 87.16, QED 0.41
Compound (SMILES): CCc1cc(-c2ccccc2C)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: NUXABQNOSYCDJL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 408.55, ALogP 5.36, HBA 5, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): C[C@@]1(C[C@H]2CN=CN2)CCc2ccccc2C1
InChIKey: FSAVOJFESJPQEK-LSDHHAIUSA-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 = 31.62 nM (pChEMBL 7.5)
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: 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 = 10 nM (pChEMBL 8)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.78, ALogP 6.76, HBA 7, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): CCc1cc(-c2cccc(F)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: ODQLDOWDBVDYFT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 412.51, ALogP 5.19, HBA 5, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): CCc1cc(-c2cccc(OC)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: AGSKUUCGHXGOIF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 424.55, ALogP 5.06, HBA 6, HBD 2, PSA 93.15, QED 0.42
Compound (SMILES): CCc1cc(-c2ccc(C)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: NONQEGZWXSTSHQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.55, ALogP 5.36, HBA 5, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccc(C(=O)O)nc2)cc(OC)c1OC
InChIKey: ZUMOXMDZUMTQNY-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.31, ALogP 2.06, HBA 6, HBD 2, PSA 106.98, QED 0.83
Compound (SMILES): N=C(N)NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1
InChIKey: GDXBRVCQGGKXJY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 63.1 nM (pChEMBL 7.199999809265137)
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: 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 = 50.12 nM (pChEMBL 7.300000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 514.09, ALogP 4.5, HBA 6, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(O)(CNCCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: YZSVCBZUOHOGLB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.75, ALogP 4.04, HBA 6, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CC(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: UDIDCXYKCBMZLO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 551.75, ALogP 3.74, HBA 6, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=O)O)nc2)c(OC)c1
InChIKey: CGBKTNGKDFYYFK-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 302.29, ALogP 2.05, HBA 5, HBD 2, PSA 97.75, QED 0.88
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(-c5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: ILZXOOGQPIFULM-SSHYCOHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its ability to displace [3H]DADLE from delta receptor in rat brain.
Measurement: Ki = 10588 nM (pChEMBL 4.96999979019165)
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: 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 = 158.49 nM (pChEMBL 6.800000190734863)
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: 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 = 1000 nM (pChEMBL 6)
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: 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 = 63.1 nM (pChEMBL 7.199999809265137)
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: 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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 33.62, QED 0.88
Compound (SMILES): CCN(CC)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: YAPKWALZZIDMSJ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.37, ALogP 5.07, HBA 5, HBD 0, PSA 45.15, QED 0.64