lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: KYWKJKVQLGANBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 222.25, ALogP 0.22, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1ncn2C
InChIKey: OGKDPZZJCZFVKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CC(/N=C1\C=C(O)c2ncccc2C1=O)C(O)c1ccccc1
InChIKey: HGDUFNXXQSQYHL-XSFVSMFZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-PZFYLCKJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)c2ncccc21
InChIKey: QIBWVZPGFJORRR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.82, ALogP 0.54, HBA 7, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant human Cdc25B using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: NGOFNPYHTJWWDK-IAAQRCTOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound required to inhibit 50% activity of yeast squalene synthase enzyme (YESS)
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 720.81, ALogP 4.18, HBA 11, HBD 5, PSA 223.42, QED 0.06
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PDGYNYIQKDRVIT-JCIOCXPTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: compound required to inhibit 50% activity of yeast squalene synthase enzyme (YESS)
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 722.78, ALogP 4.01, HBA 12, HBD 5, PSA 232.65, QED 0.07
Compound (SMILES): O=C1/C(=N/CCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-DEDYPNTBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UKTWXNRRUKGLCW-NXCFDTQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 669.87, ALogP 2.52, HBA 8, HBD 5, PSA 198.73, QED 0.06
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: binding affinity in rat hippocampi against alpha7 nicotinic receptor
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc2CC1
InChIKey: LGXSXWYWLVQYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.5, ALogP 4, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)Cc2ccccc21
InChIKey: IBRYSOVHGOOYER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): c1ccc2c(c1)CCCCC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GMDUZTVEAQHOPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.54, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QNRUTBJYFDXJDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.33, ALogP 1.11, HBA 6, HBD 0, PSA 61.82, QED 0.81
Compound (SMILES): CCCn1c(=O)n(CC)c(=O)c2c1ncn2C
InChIKey: ICKASWYQERJTJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 236.27, ALogP 0.33, HBA 6, HBD 0, PSA 61.82, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: LZQNOYOFRMAEJW-SYMNRJDYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1494.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HPBCORBMQSVMQA-VJCCQZEDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1528.83
Compound (SMILES): O=C(O)C[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc2C1
InChIKey: HUWKCPFVNWFSLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: AXDZQZQUNHYUGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 250.3, ALogP 1.1, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1ncn2CC
InChIKey: BYOGTVLYVWFFPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 222.25, ALogP 0.32, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): Cc1ccc(SCCNCCCOc2ccccc2)cc1
InChIKey: FGWDTOKLDRSCNA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.45, ALogP 4.15, HBA 3, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): c1ccc2c(c1)CCCC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZAXUTUNLFKXRSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): Clc1ccc(SCCNCCCOc2ccccc2)cc1
InChIKey: SDAOADFGOQZYMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 321.87, ALogP 4.49, HBA 3, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): Cc1ccc(OCCNCCCSc2ccccc2)cc1
InChIKey: AZGSWFQAJQTIDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 301.45, ALogP 4.15, HBA 3, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): O/N=C/c1ccc(-c2ccccc2)c(-c2ccccc2)c1O
InChIKey: RBSPTCQSWKXPGH-DEDYPNTBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Relative binding affinity for human estrogen receptor beta compared to [3H]-estradiol
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 289.33, ALogP 4.53, HBA 3, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): Fc1ccccc1C1=CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: FNJKJLLZOPKWHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2cnncc21
InChIKey: UUBDFUMHESGMLX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.02, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2cnccc21
InChIKey: CGKGCWPTZATNNR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): O=C1/C(=N\C(Cc2c[nH]c3ccccc23)C(=O)O)C(Cl)=C(O)c2cccnc21
InChIKey: LKQGPHHDCXKQMW-ULJHMMPZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.8, ALogP 3.36, HBA 5, HBD 3, PSA 115.64, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIKey: CHHRKUIAZMOQCW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.79, ALogP 3.22, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): c1ccc2c(c1)CC(CCCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: MNFCOAQMDZUSKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.52, ALogP 3.78, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: VHGOIRVUYYTQMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.49, ALogP 3.38, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): c1ccc2c(c1)CC(CN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: CBDKXYNKQOGHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.46, ALogP 2.99, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): c1ccc2c(c1)CC2CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZDUZQLINQVIXPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): c1ccc2c(c1)CCC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: IIVTVAYAEPTDFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)cc1
InChIKey: SZNXYCJRPBZFFD-OIFRRMEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C(C)(C)SC2(C)C)CC1
InChIKey: NCRXJBDPIYXLQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.61, ALogP 3.69, HBA 5, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): Clc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: WWBXRAAWXACMHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 364.92, ALogP 5.93, HBA 1, HBD 1, PSA 19.03, QED 0.54
Compound (SMILES): O/N=C/c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIKey: XSIHFOOFJWBVHK-XSFVSMFZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Relative binding affinity for human estrogen receptor beta compared to [3H]-estradiol
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 273.34, ALogP 4.83, HBA 2, HBD 1, PSA 32.59, QED 0.41
Compound (SMILES): CNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1
InChIKey: QZSRDRNUAKSSNZ-HYARGMPZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Relative binding affinity for human estrogen receptor beta compared to [3H]-estradiol
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 302.38, ALogP 4.87, HBA 3, HBD 2, PSA 44.62, QED 0.41
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCCCc2c[nH]c3ccccc23)C1
InChIKey: IAKOYHDOZKAROP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 358.53, ALogP 6.06, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1C
InChIKey: KXVOVPCKFATOKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(Cc1ccc(C2CCCCC2)cc1)N1CCCCC1CN1CCCC1
InChIKey: QRIZARXGKJRHBY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 368.57, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCCCC1CN1CCCC1
InChIKey: FQMJNNUMEYMJCW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 365.32, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): c1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: LLKWFNZPBXIJAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.49, ALogP 3.7, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: CHPQXURJLAVZHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCCO4)CC1)C2
InChIKey: KYHNIRCDHUTJHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.46, ALogP 3.14, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: FVGVYAMTXQUAFY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor in HEK cells by fluorescence based calcium influx assay
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.86, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@H](O)NC4=O
InChIKey: YSVVBGPTTSJYPA-XEDQVFLKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O
InChIKey: PBCZSGKMGDDXIJ-YODCGEJZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): Clc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: ZHDNXHKBRYCOSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: KMJQEKNRQDMGCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.46, ALogP 2.26, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BVQFKTWXDRMYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.92, ALogP 2.78, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): NC(C(=O)O)c1ccc(Cl)cc1
InChIKey: QGJGBYXRJVIYGA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 185.61, ALogP 1.42, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1COC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C
InChIKey: ZOZQKLIRZXANDO-JFWGVUMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1004.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(N)=O)C(C)C
InChIKey: LISMJSZLMCGABX-WTMJUUSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VWAPFQCSFJNUJM-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 734.86, ALogP 2.44, HBA 10, HBD 6, PSA 239.37, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: CPSHNAKHKBMLFV-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 815.76, ALogP 3.14, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)c1ccnnc1
InChIKey: OQFHCZONVRWBLQ-JZJYNLBNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): c1cc2c(cn1)C1N3CCCC1(CC3)C2
InChIKey: BQOVQMWONDUCCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 200.28, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZVDGCNAUCPQLCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.55, ALogP 2.73, HBA 6, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JKNNJZZOVRGGIF-PUPDPRJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 765.96, ALogP 4.2, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: DTHUWSMUMMQSMV-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 724.31, ALogP 3.19, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N[C@@H]4CCC[C@H]4O)nc32)[C@H](O)[C@@H]1O
InChIKey: KKZXMAPICHTJLL-TVYQEYQBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 587.68, ALogP 2.15, HBA 11, HBD 6, PSA 166.68, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: PXCULGMOGVUPCB-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 571.68, ALogP 3.18, HBA 10, HBD 5, PSA 146.45, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: BEWLOOLKMOTCKY-ZYWWQZICSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki > 612 nM (pChEMBL 6.2129998207092285)
Descriptors: MW 530.63, ALogP 3.04, HBA 10, HBD 5, PSA 137.58, QED 0.22
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: UWADKHNEIODRRP-BILQSEOESA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 1 NS4B assessed as inhibition constant
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.28
Compound (SMILES): c1cncc(C2C3CCN2CC3)c1
InChIKey: PHXZTDLBLWHZEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 174.25, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): c1ccc2c(c1)CC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: DHYRQVXQZAGWKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.46, ALogP 3.31, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1COC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JNTFGYJMNNMHIX-TUSAKIDGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1008.05
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LIYLVOWXHSIANO-NXOFSWEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 992.05, ALogP -2.55, HBA 17, HBD 11, PSA 354.81, QED 0.05
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccccc1)c1ccnnc1
InChIKey: OQFHCZONVRWBLQ-LVZFUZTISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cc(F)c(F)c(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UDCYYTQBHKOSNJ-HZFUHODCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 743.83, ALogP 2.95, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JEWZULQZYCIODN-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 725.84, ALogP 2.81, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): Cc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: GUARIIIAASFTLE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.41, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC1SCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PYSHHWRNGOOSFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.95, ALogP 3.16, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GLXMUWITVSVHQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.92, ALogP 2.78, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CNC(=O)C1CC1
InChIKey: NTXHSNIVFDPUEA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 325.41, ALogP 3.41, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: HOEZKPLGFMCEPO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 327.42, ALogP 3.8, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZWOHSJYESLDLLT-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.43, ALogP -0.48, HBA 10, HBD 5, PSA 160.44, QED 0.45
Compound (SMILES): CCNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1
InChIKey: QCTHZNDHZKAUOH-HZHRSRAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Relative binding affinity for human estrogen receptor beta compared to [3H]-estradiol
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 316.4, ALogP 5.26, HBA 3, HBD 2, PSA 44.62, QED 0.38
Compound (SMILES): COc1ccc(Cl)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIKey: KTFKTOQYWBSSGI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 333.86, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: SDWFDYMHGVJAFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.92, ALogP 2.78, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FDUFLFIEKFTPBY-OHHXGWOTSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: In vivo potency as the maximal lysosomal myeloperoxidase (MPO) release in PMNL assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1648.96
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: PAUMQFJGPJRGAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.67, ALogP 4.43, HBA 6, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(N)c4)c3Cl)cccn2c1Br
InChIKey: HSOLXRVNTINZMV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.31, ALogP 5.66, HBA 6, HBD 3, PSA 113.99, QED 0.24
Compound (SMILES): Nc1nc(N[C@H]2CCC[C@@H]2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PXPWOYNKXVZDHY-YECHIGJVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.38, ALogP -1.65, HBA 11, HBD 6, PSA 171.8, QED 0.37
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: QFVXYZHFMDXQKA-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.89, ALogP 3.51, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: RPFCSJFWFNNMEJ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 > 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.92, ALogP 3.9, HBA 3, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: YGZBJEJSQMGESX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.68, ALogP 5.37, HBA 5, HBD 0, PSA 31.72, QED 0.41
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3ccccc23)CC1
InChIKey: KQVBGTRXBYOVJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 476.69, ALogP 5.23, HBA 5, HBD 0, PSA 31.72, QED 0.44
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccc(F)cc4)c4ccccc34)CC2)C1=O
InChIKey: YMSOKXWNHGAVTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 480.65, ALogP 4.98, HBA 5, HBD 0, PSA 31.72, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NN)c2c1CCCC2=O
InChIKey: AVPLPANPAQGMRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 254.31, ALogP 1.73, HBA 6, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): Nc1nc2ccccc2n2cc(-c3ccccc3)nc12
InChIKey: FJFZMILDJMVFFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): Nc1nc(NC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QRDVRBCDBYRKMD-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.38, ALogP -0.63, HBA 10, HBD 5, PSA 151.57, QED 0.49
Compound (SMILES): C1=NCC2(CCc3ccccc3C2)N1
InChIKey: SLCMAHBWLUETAH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 186.26, ALogP 1.55, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): O=C(O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIKey: MZOHOVZOVHUMCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.42, ALogP 4.26, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CSc1sc(C(=O)O)c2c1C(=O)CCC2
InChIKey: YUEPFPUBEDTMTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.32, ALogP 2.69, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: DGYAIUCUCCXSGQ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 365.84, ALogP 2.41, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: GWQZHWIRNADWDT-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 379.87, ALogP 3.12, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): NC1=NC2(CCc3cccc(Cl)c3C2)CO1
InChIKey: OAXNLMLMEYQSSS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): O=C1C2CC(CCN2)N1O
InChIKey: TVHDOQRUZFTFEE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 142.16, ALogP -0.66, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4cccc(Cl)c4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OJLIHDWHOFGDPE-WGQQHEPDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 488.98, ALogP 2.1, HBA 10, HBD 5, PSA 137.58, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N[C@@H]4CCC[C@H]4O)nc32)[C@H](O)[C@@H]1O
InChIKey: YZAFDLABYTZOPG-ADKDIUSASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.43, ALogP -1.51, HBA 11, HBD 6, PSA 180.67, QED 0.34
Compound (SMILES): CCSc1sc(C(=O)OC)c2c1C(=O)CCC2
InChIKey: AQZHEAZCWFBFJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 5640 nM (pChEMBL 5.25)
Descriptors: MW 270.37, ALogP 3.17, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cc4ccccc4cn3)CC2)C1=O
InChIKey: FBYKATSGAJCQQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.58, ALogP 3.45, HBA 5, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(Cl)ccc23)CC1
InChIKey: NHIYPLSPTIMDLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 452.09, ALogP 5.16, HBA 5, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CC1(C)SCC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: MRZUWBCILLYOGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.61, ALogP 3.51, HBA 6, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1cnccn1
InChIKey: FVQGDTGSCXJZRR-MNDPQUGUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)C1=O
InChIKey: SGVMQOUZKGKJHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 462.66, ALogP 4.84, HBA 5, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4cc(Cl)ccc34)CC2)CSC12CCCCC2
InChIKey: BGLIAMFGDBYXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 479.12, ALogP 5.09, HBA 6, HBD 0, PSA 39.68, QED 0.54
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: WNFSGBUJDTYDRC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 313.4, ALogP 3.41, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CNC(C)=O
InChIKey: IRUVMXDJSRFOOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 299.37, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1cnccn1
InChIKey: FVQGDTGSCXJZRR-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCCC(=O)NCCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: GBQSWEMPGGYIKG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 341.45, ALogP 4.19, HBA 3, HBD 1, PSA 47.56, QED 0.82