lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NZBRTWDJHACSSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513, ALogP 5.6, HBA 8, HBD 2, PSA 123.65, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO
InChIKey: XSTOMTIANVBPAN-WKAQUBQDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 555.72, ALogP 2.98, HBA 6, HBD 5, PSA 136.99, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)c1ccccc1
InChIKey: YKDLHFISQNAKEA-KWRMZWAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 635.81, ALogP 5.91, HBA 5, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCCCCC(=O)O)cc2c1
InChIKey: YNMYJAKVVPJFBC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 302.33, ALogP 1.44, HBA 3, HBD 5, PSA 132.06, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 424.57, ALogP 3.74, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1ccccc1S/C(N)=C(C#N)/C(C#N)=C(\N)Sc1ccccc1C
InChIKey: IVSLUPOACYNXLL-MXWIWYRXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.53, ALogP 4.58, HBA 6, HBD 2, PSA 99.62, QED 0.45
Compound (SMILES): C[C@H]1CN(CCC(O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-QNGGVGCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(C#Cc3ccccc3)cccc12
InChIKey: FVCZHPDXMMYSDW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet phosphodiesterase 2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.37, ALogP 3.03, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN(C)C
InChIKey: OMFXTEYPVOHXHU-MZHARIFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 610.84, ALogP 4.33, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN(C)C
InChIKey: UXSSUAWLKFHZPM-BHSUFKTOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 610.84, ALogP 4.33, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCCCn1c(=N)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21
InChIKey: WWLIKMQMTCGMJV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 435.61, ALogP 5.91, HBA 5, HBD 2, PSA 71.01, QED 0.47
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: SLENKANPYVXVAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.35, ALogP 2.9, HBA 10, HBD 1, PSA 123.61, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JPGLOJKGALKWIG-LDVJMBRRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 499.61, ALogP 1.69, HBA 6, HBD 5, PSA 150.98, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: UKOAHKBCCOTOFZ-ZLESDFJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 601.79, ALogP 5.19, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO
InChIKey: CNNKZGRBCPFNKW-AWUPLZOUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 599.77, ALogP 2.73, HBA 7, HBD 6, PSA 157.22, QED 0.17
Compound (SMILES): CCCCCCCn1c(=N)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21
InChIKey: VRXNDCKWFSKSLA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 477.69, ALogP 7.08, HBA 5, HBD 2, PSA 71.01, QED 0.26
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C1\Nc2ccccc2S1
InChIKey: UPBIREPNGVLYBH-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.47, ALogP 4.01, HBA 7, HBD 3, PSA 111.65, QED 0.43
Compound (SMILES): C[C@H]1CN(CC[C@@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-MTNREXPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): C[C@H]1CN(CCC(O)C2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QNGDZOWOJWOVFY-RBEDQOGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 331.5, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: OOCSYABQMHKMLM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.46, ALogP 1.13, HBA 6, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO
InChIKey: AVKFJGHNZWYFBR-GQTPQPSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 585.74, ALogP 2.34, HBA 7, HBD 6, PSA 157.22, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H]1[C@H](OC)CC(=O)N2CCC[C@H]2[C@H](OC)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)c2nc(cs2)C(=O)O[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIKey: JATUNNUADHEUQX-LHSPRGKJSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested in vitro for inhibition of tubulin polymerization
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 813.07, ALogP 4.09, HBA 11, HBD 2, PSA 159.71, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(C(=O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)cc(C(C)(C)C)c1O
InChIKey: WIIISYUXFGTPHY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.63, ALogP 6.15, HBA 5, HBD 2, PSA 71.01, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: AXNAZVNXRUWDTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 498.97, ALogP 5.21, HBA 8, HBD 2, PSA 123.65, QED 0.32
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCCCCCCC(=O)O)cc2c1
InChIKey: CZITZJPLCUWFMO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.39, ALogP 2.22, HBA 3, HBD 5, PSA 132.06, QED 0.27
Compound (SMILES): FC1CNCc2cc(Br)ccc2C1
InChIKey: OOYOOYBFEFELCQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 244.11, ALogP 2.43, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NO
InChIKey: PDIYZRMQLKPNAP-RMKNXTFCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.35, ALogP 3.02, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: JLTDXXRPDVFXJE-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.43, ALogP 0.65, HBA 6, HBD 4, PSA 155.66, QED 0.32
Compound (SMILES): C[C@H]1CN(CCC2C=CCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YWZUUFDAUPXJHU-YKBQRGLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 299.46, ALogP 4.35, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1)NO
InChIKey: VKEBHJZREIEUDJ-FPYGCLRLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.24, ALogP 3.31, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NO
InChIKey: WAJRLVVOBKIZMX-FPYGCLRLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.24, ALogP 3.31, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: XYJTURUCNQJUDF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 487.05, ALogP 5.01, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): CCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KCUCPEWBDAFYOT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(N)=O)=C(COCCN)N1
InChIKey: NTTOSPBYGRNOJQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCCN)N1
InChIKey: GHMHLQOFXXKCPZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 680.85, ALogP 4.64, HBA 8, HBD 4, PSA 165.85, QED 0.1
Compound (SMILES): CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccncc3)n2)CC1
InChIKey: OMKAFBUTORMROD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.5, ALogP 4.55, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1
InChIKey: DOJXCIZDAFPMQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.52, ALogP 5.16, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccc(/C=C/c4ccc(O)c(O)c4)c(O)c3n2)cc1O
InChIKey: WXABIPOGPDIRGT-ZSSQTCEHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.43, ALogP 5.1, HBA 6, HBD 5, PSA 114.04, QED 0.23
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1C(C)C
InChIKey: OZMQFVDHUFFRTA-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.6, ALogP 5.38, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): Cc1sc2c(Cl)cccc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: RKYBGCLNWVMKTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2c(Cl)cc(Cl)cc12
InChIKey: HAAPUDFQHBYQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.47, ALogP 5.28, HBA 6, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): COc1cc(-c2cccc(Cl)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZMQKKWOFCLIRPN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet phosphodiesterase 2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.82, ALogP 3.96, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): CC(C)C(O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: RYGCDUIYVJIDQQ-JMRRQPBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 305.46, ALogP 3.4, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@H]1CN(CCCC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DRIFNPBKGHUWAN-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 329.53, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCn1c(=O)n2nc(-c3ccco3)nc2c2cc(Cl)ccc21
InChIKey: DCQBBFVVPPBJRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 328.76, ALogP 3.37, HBA 6, HBD 0, PSA 65.33, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)NO
InChIKey: XKIRBCHKTVYWEY-XCVCLJGOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.35, ALogP 2.9, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1cccc2c(Cl)cccc12
InChIKey: FOOJGXCHTOFWKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IKLORKBSKYBOFG-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.35, ALogP 1.91, HBA 6, HBD 3, PSA 138.64, QED 0.31
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: XYJTURUCNQJUDF-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.05, ALogP 5.01, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: HSZTUDYUKZUFKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 576.7, ALogP 2.66, HBA 8, HBD 4, PSA 165.85, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: VWHNFQOMHVZTOD-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 301.47, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=C(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: ZUDHJLYIFCXWCE-QFBILLFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 287.45, ALogP 4.35, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NC(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: TURPWZFZBYFPPS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.68, ALogP 4.04, HBA 3, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)o3)nn12)c1ccccc1
InChIKey: NKVPLKHIGQJTFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 468.7, ALogP 5.21, HBA 6, HBD 1, PSA 85.32, QED 0.39
Compound (SMILES): Brc1cc(CO/N=C2\CN3CCC2CC3)on1.Cl
InChIKey: CEQFYDPBGAVIJJ-RSGUCCNWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 300.16, ALogP 2.04, HBA 5, HBD 0, PSA 50.86, QED 0.8
Compound (SMILES): Brc1cc(CO/N=C/C2CN3CCC2CC3)on1.Cl
InChIKey: CIYHSLWOCMTMPZ-JSSTZBRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 314.18, ALogP 2.28, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): Cc1sc2c(Cl)cc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: CDCONTWJOGMNAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.47, ALogP 5.28, HBA 6, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): Brc1cc(CO/N=C/C2CN3CCC2C3)on1.Cl
InChIKey: OLTAQPQXMNXGMK-GAYQJXMFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 300.16, ALogP 1.89, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: HLVPVEOVTOGVAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cl.N#Cc1cc(CO/N=C/C2CN3CCC2C3)on1
InChIKey: ZMTUCCVRMUBLKC-OCSIRBNJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 246.27, ALogP 1, HBA 6, HBD 0, PSA 74.65, QED 0.58
Compound (SMILES): COc1cc(CO/N=C/C2CN3CCC2CC3)on1.Cl
InChIKey: RBAMNUUDYUVNKM-FJUODKGNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 265.31, ALogP 1.53, HBA 6, HBD 0, PSA 60.09, QED 0.6
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4ccccc4C(C(Cl)(Cl)Cl)O3)O2)c(=O)[nH]c1=O
InChIKey: MEEHEKJQPQGIBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.67, ALogP 3.94, HBA 8, HBD 1, PSA 108.85, QED 0.38
Compound (SMILES): C[C@H]1CN(CCC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BJKXRIMJMHAGSP-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 315.5, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ccc2cccc(O)c2n1
InChIKey: NBYLBWHHTUWMER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against 3' processing of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1O
InChIKey: VQWSTCIVRTWDLK-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.82, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ncc[nH]1)C(N)=O
InChIKey: RZVKOIRYWQKWJR-ROHNOIKCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 549.67, ALogP 2.67, HBA 6, HBD 5, PSA 159.43, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CN1CCOCC1
InChIKey: BVKOLKJKMVRTSB-QUMXDLMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 654.85, ALogP 2.68, HBA 8, HBD 5, PSA 149.46, QED 0.19
Compound (SMILES): COc1cc(CO/N=C2\CN3CCC2C3)on1.Cl
InChIKey: YOCHSCVOCATVRE-VHPXAQPISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 40540 nM (pChEMBL 4.389999866485596)
Descriptors: MW 237.26, ALogP 0.89, HBA 6, HBD 0, PSA 60.09, QED 0.73
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: OERJWHNFTHRHHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): CCNC(=O)C1=C(COCCN)NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KLHZZCXEMHQCHW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C(C)=N/NC(N)=O)o1
InChIKey: AFCQMXUQLBHIRF-VIZOYTHASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.33, ALogP 2.19, HBA 6, HBD 2, PSA 106.92, QED 0.51
Compound (SMILES): C[C@@H](C[Si](O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BAUPNCSSOJSBCN-DZFGPLHGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 470.6
Compound (SMILES): O=C([O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O.[Na+]
InChIKey: CPJZPJLQZLBRSE-YXIJECNZSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): CCCCC1OP(=O)(OCC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21
InChIKey: JGMQXPSFUSTZBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.86, ALogP 4.42, HBA 8, HBD 1, PSA 108.85, QED 0.46
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4cccc(Cl)c4C(C)O3)O2)c(=O)[nH]c1=O
InChIKey: VNNRNHSLBICHPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.78, ALogP 3.25, HBA 8, HBD 1, PSA 108.85, QED 0.57
Compound (SMILES): Cl.Clc1cc(CO/N=C/C2CN3CCC2CC3)on1
InChIKey: BXRUGMGHHLXLFV-JSSTZBRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 269.73, ALogP 2.17, HBA 5, HBD 0, PSA 50.86, QED 0.62
Compound (SMILES): COC(=O)C(NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1O
InChIKey: BNVNOCXKNMFFEC-LBAUFKAWSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.37, ALogP 1, HBA 6, HBD 4, PSA 121.88, QED 0.58
Compound (SMILES): Cl.Clc1cc(CO/N=C/C2CN3CCC2C3)on1
InChIKey: WVPRJVMPFHEDIF-GAYQJXMFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 255.71, ALogP 1.78, HBA 5, HBD 0, PSA 50.86, QED 0.61
Compound (SMILES): Cl.N#Cc1cc(CO/N=C/C2CN3CCC2CC3)on1
InChIKey: YLNBTPGNAHYZIQ-HAZZGOGXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 260.3, ALogP 1.39, HBA 6, HBD 0, PSA 74.65, QED 0.6
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4c(ccc5ccccc45)O3)O2)c(=O)[nH]c1=O
InChIKey: KGWFETRZCYQEIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.36, ALogP 3.19, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4ccc5ccccc5c4O3)O2)c(=O)[nH]c1=O
InChIKey: ZHKOLIRMRROCEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.36, ALogP 3.19, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1NC(=O)[C@H]([C@@H](N)CO)CCC(=O)N[C@@H](CO)C1=O)C(=O)N[C@H](C(=O)NCc1ccccc1)[C@@H](C)O
InChIKey: JYERGNRHJPIWPT-FUUJSOELSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Tested for inhibition of binding of soluble recombinant CD4-gp120 using ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 725.84, ALogP -1.62, HBA 10, HBD 9, PSA 252.52, QED 0.1
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C/c1ccc(N(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IQRXPWYVQBBNDJ-FRKPEAEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.08, ALogP 5.28, HBA 7, HBD 1, PSA 89.87, QED 0.16
Compound (SMILES): C[C@H]1CN(CC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YUPIGQIWFRAXDP-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 301.47, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSOAYFNBOPBNFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.81, ALogP 4.18, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4ccccc4C(C(Cl)Cl)O3)O2)c(=O)[nH]c1=O
InChIKey: ZCEIGMROYJJQEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.22, ALogP 3.38, HBA 8, HBD 1, PSA 108.85, QED 0.4
Compound (SMILES): C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VYTOVCNIMJIGDL-FPNSYFSOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): C[C@H](C[Si](O)(O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BAUPNCSSOJSBCN-QMMLZNLJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.6
Compound (SMILES): C[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIMJMPFFIWOIDL-YYWHXJBOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.51, ALogP 2.7, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIMJMPFFIWOIDL-WMQCIHAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 436.51, ALogP 2.7, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4ccccc4C(CCl)O3)O2)c(=O)[nH]c1=O
InChIKey: PFRCISHNAUSKDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.78, ALogP 2.81, HBA 8, HBD 1, PSA 108.85, QED 0.43
Compound (SMILES): CCOC(=O)CC1OP(=O)(OCC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21
InChIKey: YOLJQHZMNWACNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.84, ALogP 3.18, HBA 10, HBD 1, PSA 135.15, QED 0.34
Compound (SMILES): C[C@H]1CN(CCCC2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XSTQZUUYBMKYFS-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 315.5, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: DIIAIQCOHXBJHI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.53, ALogP 2.42, HBA 6, HBD 2, PSA 116.25, QED 0.43
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O
InChIKey: IMUOYDBGQMLQRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.75, ALogP 2.69, HBA 8, HBD 1, PSA 108.85, QED 0.59
Compound (SMILES): O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
InChIKey: QYOJSKGCWNAKGW-PBXRRBTRSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: The compound was tested for the inhibition of Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP).
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 254.13, ALogP -1.4, HBA 5, HBD 5, PSA 144.52, QED 0.39
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc5ccccc5cc4O3)O2)c(=O)[nH]c1=O
InChIKey: QSRSOGPDZUJZCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.36, ALogP 3.19, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): COc1ccccc1OCCNC(C)C(=O)N1CCCOc2c1cnn(C)c2=O
InChIKey: VALIJJBUENOTBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 0.96, HBA 8, HBD 1, PSA 94.92, QED 0.69
Compound (SMILES): COc1ccc(C2=C(/C=C/C(=O)N[C@@H](C)CCCc3cccnc3)CCc3cc(OC)ccc32)cc1
InChIKey: SEKWQXSGSKGBFM-CAVPUYEOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.62, ALogP 5.93, HBA 4, HBD 1, PSA 60.45, QED 0.36
Compound (SMILES): CCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)ccc2cc(OC)ccc12
InChIKey: KFEMDCTYKYNMMJ-UEBLJOKOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.59, ALogP 6.13, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)C=[N+]=[N-])CCC12
InChIKey: LCUJWGFEKPBUNF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Affinity for recombinant Mineralocorticoid receptor
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 340.47, ALogP 4, HBA 2, HBD 0, PSA 70.54, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: XXQMHYGLGPUUDQ-AWNIVKPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.46, ALogP 3.3, HBA 4, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)c1
InChIKey: ULRPDWFEDWSIRY-JXMROGBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: PAOPWNUFHBHBRD-IZZDOVSWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: USIRKXHEGVTPLO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: LXRKTOCLXUHNEM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 557.63, ALogP 4.09, HBA 6, HBD 2, PSA 116.25, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZSIKBIFOAPITGF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.32, ALogP 1.61, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: UDTWOBDYINGQOW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.37, ALogP 1.93, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: QFTDPCREZCGEQF-AMNZSHNSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 5808 nM (pChEMBL 5.239999771118164)
Descriptors: MW 622.87, ALogP 4.01, HBA 7, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: QRDJMZMVDBUNNQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 4982 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.61, ALogP 0.35, HBA 8, HBD 2, PSA 122.73, QED 0.42
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: VYMHDKJVVMXTRF-MIRJVGOZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 422.59, ALogP 4.81, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cn1ncc2c(c1=O)OCCCN2C(=O)CNCCOc1ccccc1
InChIKey: VJCQPSJWOKMBKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.4, ALogP 0.56, HBA 7, HBD 1, PSA 85.69, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)N2CC(C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)Cc3ccccc32)cc1
InChIKey: FMPSZEWYBZCYDN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.58, ALogP 2.82, HBA 7, HBD 2, PSA 125.48, QED 0.36
Compound (SMILES): CCCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)oc2cc(OC)ccc12
InChIKey: ICIIXQATMFKASU-APHAIJBRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.58, ALogP 6.11, HBA 4, HBD 1, PSA 64.36, QED 0.28