lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)NC(CC(=O)O)c3ccccc3)n12
InChIKey: GBZIUPAPXTXTRI-AKRCKQFNSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibitory activity against MPTPB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.54, ALogP 4.11, HBA 7, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(OC)cc1OC
InChIKey: DZIPUPGEVCQAAZ-GKFVBPDJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 453.67, ALogP 7.47, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: YDVBKYKVTWRKIY-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 84430 nM (pChEMBL 4.070000171661377)
Descriptors: MW 243.31, ALogP 1.07, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccncc1
InChIKey: VBIZUNYMJSPHBH-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): COC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MWEIZALZQKSIDX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.23, ALogP 1.72, HBA 4, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): COC(=O)c1cc2c(Nc3ccccc3)[nH]nc2s1
InChIKey: WIVJBVXMFDYZEO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.32, ALogP 3.15, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: JFHXVIXBGWKRGK-OALUTQOASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 319.41, ALogP 2.74, HBA 3, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): COC(=O)c1cc2c(CN3CCCCC3)n[nH]c2s1
InChIKey: KMIHVDIUSIWJBR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 2.4, HBA 5, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)cc12
InChIKey: MELHJKUYOBXOER-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 181.22, ALogP 1.03, HBA 3, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GLJBTNGNJZDANQ-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.69, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.2
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccccc3Cl)c12
InChIKey: UPGDJDYZVVFRFD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): CCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: LDACFZBJXUAJHJ-AMXOMPAFSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Binding potency at human S1P5 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.4, ALogP 2.87, HBA 4, HBD 4, PSA 113.01, QED 0.22
Compound (SMILES): N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LYPZBCWBZNVKMO-XABOCNADSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Binding potency at human S1P5 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.5, ALogP 3.41, HBA 10, HBD 5, PSA 207.1, QED 0.06
Compound (SMILES): CCCCCCCOc1ccc(CC[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Binding potency at human S1P5 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)c3ccccc3)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: ZRQNHCUCPHPESK-WKDCXCOVSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibitory activity against MPTPB
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 523.59, ALogP 5.17, HBA 6, HBD 2, PSA 120.9, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: CNVFENCTUFMYBP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory activity against MK2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.42, ALogP 4.22, HBA 3, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: XRHMVCVKZQLVNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: COQMBZDAQWGIGH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.44, ALogP 4.26, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)cc1
InChIKey: OJLPXQRQXJPIKO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)CC1
InChIKey: UJXSEZDSHGPMOE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.43, ALogP 2.68, HBA 4, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CC(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: ALIXTVBPMHJTAF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 238.27, ALogP 0.99, HBA 4, HBD 3, PSA 100.87, QED 0.73
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(OCc2cccc3c(C#N)cc(C(=O)c4ccccc4)n23)cc1
InChIKey: SRAFQSKWPYXHJW-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibitory activity against MPTPB
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 613.71, ALogP 7.08, HBA 6, HBD 2, PSA 120.9, QED 0.14
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccncc1
InChIKey: PIEWMLRJDLRRIA-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.25, ALogP 1.46, HBA 6, HBD 2, PSA 117.72, QED 0.5
Compound (SMILES): COC(=O)C(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: LKKGYKDFEPORRK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.28, ALogP 0.14, HBA 6, HBD 3, PSA 127.17, QED 0.53
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)COc3ccccc3)c12
InChIKey: CAVFEAKOYPWCSA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 3, PSA 110.1, QED 0.66
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccs3)c12
InChIKey: CFCOQYROFLFNOU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 306.37, ALogP 2.35, HBA 5, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ZMNWFTYYYCSSTF-SOAUALDESA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)c(O)c1
InChIKey: ZOHSDJUPFBCELP-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.35, ALogP 2.6, HBA 5, HBD 2, PSA 78.07, QED 0.63
Compound (SMILES): CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: RAGOYPUPXAKGKH-XAKZXMRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): O=C(NC1CCCCC1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: MLSDGZDBIVDXEE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.44, ALogP 4.35, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: LWJMRSYDIYWZOL-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.66, ALogP 7.39, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: HOCMLWROGBYBPA-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccncc1
InChIKey: CKBWTRSIUARPEC-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: YDMFQRINHJCRDN-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)cc1
InChIKey: GVVBDSXGTXGHEV-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.61, ALogP 7.67, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OC)cc1
InChIKey: AABDRJHZBVPFLI-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: PCMWSIUVWOIBKZ-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against rat brain FAAH by [14C]anandamide hydrolysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.69, ALogP 7.61, HBA 3, HBD 1, PSA 41.57, QED 0.2
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccncc1
InChIKey: UFNBDHGHPMABQB-LZYBPNLTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): CCNC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: HXVNOSINGOXKMH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 388.52, ALogP 4.04, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: YQMXHHPOKLHLOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of wild type p38alpha
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 541.47, ALogP 8.22, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(F)cc4)oc3C)ccc21
InChIKey: HOLWSQOWERGNCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Displacement of [3H]LY341495 from rat mGluR8 expressed in BHK cells
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Displacement of [3H]LY341495 from rat mGluR8 expressed in BHK cells
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YHGHTEGMNWFBMH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c1
InChIKey: ULHDFAFWLQVMGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: VPDHCRDNIQTCFU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-induced CXCR3 mediated T-cell migration
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.98, ALogP 6.11, HBA 4, HBD 3, PSA 93.78, QED 0.28
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: OAVQAUQHQJNYKR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibitory activity against c-Met
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.45, ALogP 4.14, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: SSXWGBNGZDJNOZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 436.56, ALogP 5.55, HBA 3, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): CN(C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1)c1ccccc1
InChIKey: ZKILQPVALDHEEU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.59, ALogP 5.57, HBA 3, HBD 0, PSA 41.37, QED 0.4
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3ncccn3)CC2)cc1
InChIKey: XYHHNNJTSPIWFA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.51, ALogP 4.31, HBA 5, HBD 0, PSA 46.84, QED 0.51
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3nccs3)CC2)cc1
InChIKey: CTISCGFKPGVCBI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 400.55, ALogP 4.97, HBA 5, HBD 0, PSA 33.95, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(OC)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: QQBJPXVLPLOQPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5OC)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: XBRDCSKEICKEMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SDCCQLHNQKMWFL-GOSISDBHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.39, ALogP 3.19, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIKey: GRLVSXKWMZHINP-PHIMTYICSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.43, ALogP 2.09, HBA 8, HBD 0, PSA 101.11, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C)C(=O)O
InChIKey: RHCUEKCLUOBRJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.47, ALogP 5.02, HBA 4, HBD 1, PSA 72.56, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: YTNFLFXQFWBCKN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: FBLAYKAWVSYTGT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.61, ALogP 4.67, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: HHRJZEIOBZQYGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.42, ALogP 3.13, HBA 3, HBD 1, PSA 41.15, QED 0.8
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccs2)c2cccs2)CN2CCC1CC2
InChIKey: CHFVEWGLPHGQML-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 359.52, ALogP 3.16, HBA 5, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(Cl)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KDLPGEPENKAHRB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5C(F)(F)F)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: JMGVPHKAJLBFKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(OC)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: BKOBBKIEQUOBRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5Cl)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: LZJYHGFREOFXEY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KUJVZIZZBPNWDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)oc2ccccc12
InChIKey: CNVJYZPKUZXAML-MUUNZHRXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against MMP13
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 541.63, ALogP 5.96, HBA 5, HBD 2, PSA 105.84, QED 0.23
Compound (SMILES): Cc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: LHOWPDRNDVSXJJ-ZEQKJWHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccncc1)CC2
InChIKey: HWBKBKKWKOQEOX-ZJSXRUAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccccn2)CN2CCC1CC2
InChIKey: LLHFDYRCKMNGML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: WKPQYOAQIHLRRG-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: RMOCKQNODIYQGC-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.52, ALogP 3.52, HBA 4, HBD 2, PSA 55.81, QED 0.77
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(F)c1
InChIKey: XYJMAXNKTLJWRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in human brain
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 330.41, ALogP 2.83, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IRIUFVPPSHYZRM-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor in CHO cells using [3H]CGS-21680
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 560.81, ALogP 1.78, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DESSEGDLRYOPTJ-VRANXALZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: EC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 909.01, ALogP -1.62, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccncc2)CN2CCC1CC2
InChIKey: NSEVJPOKAGLQCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity at human mu opioid receptor in BHK cells by GTPgammaS binding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): COc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: WUDAAQNUDBBHTO-ZEQKJWHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: PXZWAKNYGHYHEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in human brain
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2
InChIKey: ULIDDDOUQBKLCU-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: JOHACOBDYIRESQ-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: VWWCTDHSGVMZPL-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): COc1ccc(N2CNC(=O)C23CCN([C@@H]2CCCC[C@@]2(O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: GNWJPBZDDXTBAA-ZEQKJWHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 470.01, ALogP 3.91, HBA 5, HBD 2, PSA 65.04, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5Cl)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: MPKZAVFMYJALAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIKey: QIWGSGWQNAQCDH-ZEQKJWHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccn1)CC2
InChIKey: VOWCZDGOCSGDQG-ZJSXRUAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5OC)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: YDUJXUZNKIBUEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(OC)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: OLIHDMQNBFBNIO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(OC)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VHCMKIWJHOKZOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(C(F)(F)F)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: OILNSCATNARSBR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O[11CH3])cc34)CC2)c1=O
InChIKey: GKTQBPYMIGXPKG-JVVVGQRLSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 228.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.52, ALogP 1.71, HBA 8, HBD 0, PSA 72.6, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5C(F)(F)F)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: IOTRJIZEQHVEOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-AEKIIXOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: BVWSIHNUHWGLEX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: HLTWCJCIPYYETO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: WUMIJQZPHGJALC-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 347.46, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(OC)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: UAXKZWUMGLHFAO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DZOZBHZWCFMSKH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.96, ALogP 4.39, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-WTQRLHSKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(NC(P(=O)(O)O)P(=O)(O)O)ccc21
InChIKey: FOIJEVZWWJSXFM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 2.87, HBA 4, HBD 5, PSA 132.02, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: RLXWTYPPMJNURK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KBKMBTRVTSCGHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): CCCCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KLZIJMXVBVGSNF-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.58, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CC(=O)Nc4ccccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: VGQQNYGQHGACFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.93, ALogP 2.86, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: RKMMJWDZCDSCHI-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 474.43, ALogP 4.55, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(OC)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: TWNLJNRWYREDIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5OC)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FHVPRDYQIAZXMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5C(F)(F)F)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VSKYJNJABJKLAI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)C2CCC2)CN2CCC1CC2
InChIKey: MTAUYQIIHXMBJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 325.45, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21
InChIKey: OQMLSKSSPKAKJQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 314.33, ALogP 1.98, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: XVLVHGFDOYQUOJ-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.53, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.79