lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-SJORKVTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-DLBZAZTESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIKey: MKGZFKFZQDUADL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1
InChIKey: WKVAITJZJBYHQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-HT1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: NTLGBVODVYUHJV-XGRCMKMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in HEK293 cell membrane by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.58, ALogP -0.06, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1
InChIKey: RQYRFYXSSOVCAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP 2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIKey: XEWOFIPWWSYNAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-HT1A receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 383.91, ALogP 1.67, HBA 4, HBD 2, PSA 86.16, QED 0.61
Compound (SMILES): Nc1nccc(-c2ccccc2)n1
InChIKey: DMEGQEWPMXDRMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 171.2, ALogP 1.73, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): CCC(C)(C)[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HBENZIXOGRCSQN-JLXZXSBASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RIMTXZIUOVDSSA-JLXZXSBASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJLNONMXNYAOTE-MMLCPGSSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.75, ALogP 5.74, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccc(C(C)(C)C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NBPPCOOERKVTBL-PNIVXHRMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 543.75, ALogP 5.82, HBA 5, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CC4CCC1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KMMPJTLXSZEWDK-VAZJWBNESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.73, ALogP 5.19, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Br)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: SXWDQIUYZZCDCQ-LDFHUFRKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Cl)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ARMVYVANYSKLSH-LDFHUFRKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.1, ALogP 5.07, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4cc(Br)c(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QEUMZRGQWVOUCP-FPHSBRQASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: OWKCGOUEJMBBRA-NNBQYGFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.61, ALogP 1.9, HBA 7, HBD 5, PSA 160.39, QED 0.14
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AGULWCWMDMKUSF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: WMBYSCVMFMNUQV-LBPRGKRZSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: KDGPRHWWBZBOLO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.28, ALogP 2.28, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NBFUWAZCTFNPEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 341.38, ALogP 2.93, HBA 7, HBD 1, PSA 86.92, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: GPKBJJOYVKRXDL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 418.85, ALogP 3.98, HBA 7, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: IANWPTGPFXUVHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 463.3, ALogP 4.08, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: HOFPPTWCRGPGPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.4, ALogP 4.34, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: HUMDDPHIXCVUQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 460.5, ALogP 4.99, HBA 7, HBD 2, PSA 102.03, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: QGEYZXFBILCLTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.84, ALogP 4.11, HBA 7, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: KSUXXDJXSWDZQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 481.29, ALogP 4.22, HBA 7, HBD 2, PSA 102.03, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: IFGNHXBTZHXCAD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 470.39, ALogP 4.48, HBA 7, HBD 2, PSA 102.03, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NIHMMOSZQQBTLY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 478.49, ALogP 5.13, HBA 7, HBD 2, PSA 102.03, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: FNZDDMLRPNSKOI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 448.87, ALogP 3.98, HBA 8, HBD 2, PSA 111.26, QED 0.43
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O
InChIKey: GUQNHCGYHLSITB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant PKCtheta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(N4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: WMASPOZRAFIGIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using DBF as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.46, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
InChIKey: YCXMKEVLJQGEKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using DBF as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 561.47, ALogP 5.69, HBA 8, HBD 2, PSA 101.08, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl
InChIKey: ZKXNIXASIHIFMC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using DBF as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.46, ALogP 5.71, HBA 7, HBD 2, PSA 91.85, QED 0.35
Compound (SMILES): CCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: MAYIXESJSMZIQJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using DBF as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 559.5, ALogP 6.41, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: NHAXYOVOGZMIOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using DBF as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.4
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
InChIKey: VJVZPGBCTGRTJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using DBF as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.41, ALogP 5.27, HBA 7, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: JRNKRQYSMCFYPU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 493.33, ALogP 4.09, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1
InChIKey: AOWMFZKPFZJQQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 482.43, ALogP 4.35, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccccc5)cc4)nn23)cc1
InChIKey: LDEYXGQBPXBMAV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.53, ALogP 5, HBA 8, HBD 2, PSA 111.26, QED 0.35
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12)c1ccccc1
InChIKey: RYBPFUFSJMUWFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.5, ALogP 4.78, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1
InChIKey: ZLWUFRPZUYGAQL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 493.96, ALogP 5.29, HBA 7, HBD 1, PSA 90, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: XCYYIXALRSAHCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 489.54, ALogP 4.64, HBA 8, HBD 1, PSA 99.23, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: JQRNGVKMZOUSEZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.54, ALogP 4.56, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: PBCDTRNGAOFYSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 491.53, ALogP 4.7, HBA 7, HBD 1, PSA 90, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: RSHXMMUOXAIBLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.44, ALogP 5.33, HBA 7, HBD 1, PSA 90, QED 0.29
Compound (SMILES): COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c(O)c1-c1c(OC)cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c1O
InChIKey: ZFQBRSSPULXABF-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human kallikrein-5
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 602.55, ALogP 5.35, HBA 12, HBD 4, PSA 178.26, QED 0.19
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XBPRBIMQCWCMJS-KDYLLFBJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)C4(C)C)NC2=O
InChIKey: ZEVXHSMDHQZKIS-ZETCQYMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 3.18, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): Cc1cc(O)cc2c1C1=C(C(=O)C2=O)C(C)(C)[C@H](C)O1
InChIKey: MKAVSGZPSXLJKL-QMMMGPOBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c32)C1(C)C
InChIKey: LCSBVTRDUJHTLY-LURJTMIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.3, ALogP 2.02, HBA 6, HBD 3, PSA 107.68, QED 0.54
Compound (SMILES): CCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: VYCZGZDYYGZFCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.28, ALogP 2.39, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(C)(C)C
InChIKey: LUNNEKXNBPTSAG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.5, ALogP 4.67, HBA 4, HBD 3, PSA 88.73, QED 0.47
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-NSHDSACASA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of human RIPK4 using histone H2A as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-CABCVRRESA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: KBPYMFSSFLOJPH-UONOGXRCSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(NC(C4CC4)C4CC4)c23)cn1
InChIKey: MFBHTCKAEJJJMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.49, ALogP 3.82, HBA 5, HBD 3, PSA 101.62, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)cn1
InChIKey: KFXMLXYIPRAORY-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: VLSYEZFPVCVHNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.46, ALogP 3.81, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)cn3)ccc12
InChIKey: AJAZCQSMDCWFSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: HBDARCLZIJMRIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: XFHDMYNLGPVHLJ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.39, ALogP 3.96, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12
InChIKey: GOEHQYOOVNZIEI-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.43, ALogP 4.21, HBA 5, HBD 4, PSA 122.71, QED 0.37
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: SHSWWKAPCSHSHG-QGZVFWFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.42, ALogP 3.61, HBA 6, HBD 4, PSA 135.6, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: DIOLAGCWKTXDCP-VCEFXLGMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 615.68, ALogP -1.7, HBA 10, HBD 7, PSA 238.56, QED 0.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: AAGJQHMOJORKRA-GICMHUMYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.57, ALogP -2.5, HBA 9, HBD 7, PSA 229.33, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CJCQGCDZQWKTQF-QUPSALEMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 569.61, ALogP -2.01, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CO[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFXLEUGCVOVRCD-XUJVPBNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 599.64, ALogP -2.39, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SARFORDDPYMXPD-VUACEQFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 627.69, ALogP -1.61, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CCC(C)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DKZCVXXTAXUVCL-OWVMPFOQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](Oc2ncccn2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: KATUELUJWVLCGP-VUACEQFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 663.69, ALogP -2.16, HBA 12, HBD 6, PSA 255.55, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NUKXBEZPHGEALY-OEIUQNLFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 78350 nM (pChEMBL 4.110000133514404)
Descriptors: MW 639.75, ALogP -0.35, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](c2ccc(C)cc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: HNEHYSOLMVADTO-JUVLKVNISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 659.74, ALogP -0.31, HBA 9, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](C2CCCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: OYYYNXSICXUDAI-RTBQYLKVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 42160 nM (pChEMBL 4.380000114440918)
Descriptors: MW 651.76, ALogP -0.21, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SJKUPJSYABBYEV-VCEFXLGMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 583.64, ALogP -1.62, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NVQVHKOTIQUHQE-MYZDDSFLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: GOMBZIDDONJWML-QYKDOZOMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: DRCLPFURMHGQPC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from recombinant rat GluA1 receptor flop isoform Y716F mutant expressed in Sf9 insect cell membrane
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.7, ALogP 1.22, HBA 5, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: MGIHOMZITTVQKS-QYKDOZOMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N[C@H]1CC(=O)OC1O)N(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)CC2
InChIKey: DPUPNCRWGQWHAO-VJXRXTMISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 691.74, ALogP -0.86, HBA 11, HBD 6, PSA 239, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CYPFOGHELPCGPU-ZOGZNBLASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured after 48 hrs by fluorometric analysis
Measurement: IC50 = 39170 nM (pChEMBL 4.409999847412109)
Descriptors: MW 710.58, ALogP -0.11, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: ASJUXNPQBIFFSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p66 homodimer K103N/Y181C mutant using activated DNA and [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 398.85, ALogP 3.12, HBA 5, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: LCJWQGQFJNCJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p66 homodimer K103N/Y181C mutant using activated DNA and [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 439.68, ALogP 3.81, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR receptor
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIKey: UQECZBVIJKOGTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC
InChIKey: VSNJCPXJAHKLRS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 312.33, ALogP 2.01, HBA 8, HBD 2, PSA 100.11, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: FELCCLMGXTVEGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 282.31, ALogP 2, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): Nc1nc(Nc2ccccc2Cl)nn1-c1ccccn1
InChIKey: KIUVCQMGYRAZME-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 by spectrophotometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.73, ALogP 2.64, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: WPFRNEQAKJNVPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.41, ALogP 1.83, HBA 9, HBD 2, PSA 103.35, QED 0.7
Compound (SMILES): Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1
InChIKey: GXJJTQDCWLONOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 355.38, ALogP 1.96, HBA 8, HBD 2, PSA 94.12, QED 0.74
Compound (SMILES): N#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1
InChIKey: QYZYODZZZGIMSS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 by spectrophotometry
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 311.74, ALogP 2.51, HBA 7, HBD 2, PSA 105.44, QED 0.77
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1
InChIKey: XDLZXQLBNFDCPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 392.42, ALogP 1.7, HBA 10, HBD 2, PSA 127.14, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
InChIKey: XCHZMPYWMULFBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by spectrophotometry
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 369.43, ALogP 1.37, HBA 10, HBD 3, PSA 119.04, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: OOBFAKQHFQIPMU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.39, ALogP 1.82, HBA 8, HBD 2, PSA 94.12, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: CNWWATUNBGEOQE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 by radiometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.47, ALogP 1.05, HBA 9, HBD 3, PSA 123.22, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIKey: PIBBQKCYYNVLJZ-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 4.96, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIKey: CWDYYODRDVPEOW-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIKey: QVUQXLNBQGFHKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(C)C(=O)C3CCCC23)cc1
InChIKey: GKEPUTPZCYQUOQ-PBPGXSGUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): CN1N=C(c2ccc(OCCCN3CCCCC3)cc2)C2CCCC2C1=O
InChIKey: ZWVLHXRFHSCJTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1
InChIKey: YVEZLENKSRCDCK-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCCC2
InChIKey: FCAOLWOHALEOJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccccc1
InChIKey: DPOBPPOQOUIOGG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human recombinant glucocorticoid receptor after 18 hrs by liquid scintillation counting
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.37, ALogP 4.31, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccs1
InChIKey: BQMLGBPDJRGQQC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human recombinant glucocorticoid receptor after 18 hrs by liquid scintillation counting
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.39, ALogP 4.37, HBA 4, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CC(=O)O.NC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QASZJZYYUMSAOE-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 473.61, ALogP 3.6, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): CC(=O)O.CCNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XFIQUQPVZISZJX-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 501.67, ALogP 4.25, HBA 6, HBD 6, PSA 123.08, QED 0.17
Compound (SMILES): NC(=O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=CO
InChIKey: SDGUOTUXLDFRSG-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 530.67, ALogP 2.71, HBA 7, HBD 7, PSA 166.17, QED 0.14
Compound (SMILES): CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
InChIKey: RPQAXQLHOQFGDI-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.64, ALogP 3.91, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: OYUDNKFIGXAIRZ-KESTWPANSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.53, ALogP 3.35, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
InChIKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.66, HBA 7, HBD 0, PSA 77.17, QED 0.71