lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(CC(=O)c2ccc(N(C)C)cc2)C1=O
InChIKey: YTEROOLBYBKODG-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 592.61, ALogP 1.21, HBA 8, HBD 4, PSA 165.58, QED 0.22
Compound (SMILES): COc1cc(Nc2nc(C)c(-c3ccccc3)o2)ccc1-c1cnco1
InChIKey: BZTHBXDLWKFMFC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.37, ALogP 5.06, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): CNC(=O)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1
InChIKey: DMPIZWVYFFQKQT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 390.4, ALogP 4.11, HBA 7, HBD 2, PSA 102.42, QED 0.51
Compound (SMILES): Cc1cccc2c1S(=O)(=O)c1c(C)cccc1C2=O
InChIKey: DWXXQWWPBVKNGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.32, ALogP 2.68, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): O=C(O)CNC(=O)NC1CCCCC1
InChIKey: NVORCMBCUHQRDL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 0.7, HBA 2, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)ccc1O
InChIKey: ASFADYMEYHSSND-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): COC(=O)CCNC(=O)NC1CCCCC1
InChIKey: XKCASRKNACVGFN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.29, ALogP 1.18, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1csc(-c2ccc3ccccc3c2)n1
InChIKey: UMHXXIWNQAOWMD-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.41, ALogP 4.73, HBA 5, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: DTVXNOVVMAMQNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to COX2 (unknown origin)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCNc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: UUZWUKJJOLIQMT-BRJLIKDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.44, ALogP 3.48, HBA 8, HBD 2, PSA 92.91, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1
InChIKey: QNUBZASKWDMCAQ-PNQUVVCRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 468.53, ALogP 2.43, HBA 9, HBD 3, PSA 129.01, QED 0.24
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3ccc(OC)cc3OC)n(C)nc12
InChIKey: VQUXTKFPDOEURK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 383.5, ALogP 3.98, HBA 7, HBD 0, PSA 65.3, QED 0.59
Compound (SMILES): Cc1nc2cccc3c2n1CCNC3=O
InChIKey: FCMKDOLGAHPHGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 201.23, ALogP 1.09, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: MHZRKNQEMNLMHP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.33, ALogP 5.27, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): CN(C)CCCCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: BXFOLHXOBVPAPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 311.47, ALogP 4.26, HBA 3, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): CN1CCCC1CCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: GRWARSULWXLZOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1CSCCN(CCCC2CCCCC2)C1=O
InChIKey: KAQRGBZJVHHQQT-UXMRNZNESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 613.71, ALogP 4.01, HBA 7, HBD 4, PSA 154.5, QED 0.27
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-GTOHGHPOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)c(OC)c1
InChIKey: KYLMCGRBWZLUFA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.36, ALogP 3.94, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): COC(=O)CNC(=O)NC1CCCCC1
InChIKey: WTUYYGHSAYHMNG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 214.26, ALogP 0.79, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CC(=O)/C(=N\c1cccc(C#N)c1)NNc1ccccc1C(F)(F)F
InChIKey: AUOMSSDGYHGQLX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.31, ALogP 3.81, HBA 4, HBD 2, PSA 77.28, QED 0.5
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1csc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: WJSUBTGZPXHESV-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 5.25, HBA 5, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): COc1cc(Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC
InChIKey: VQXNHOPNBXIUCU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 2.55, HBA 6, HBD 0, PSA 62.58, QED 0.71
Compound (SMILES): COC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: HCFVSOWMOSKBIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.45, ALogP 3.66, HBA 5, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): CN(CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: CSDXBCRDTKBFAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 432.48, ALogP 4.42, HBA 6, HBD 1, PSA 85.03, QED 0.4
Compound (SMILES): CNc1nc(-c2nc(C(=O)O)cc(OC)c2OC)cs1
InChIKey: HHPFHJBVFRWRMW-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 295.32, ALogP 1.96, HBA 7, HBD 2, PSA 93.57, QED 0.87
Compound (SMILES): Fc1cccc2ncc(-c3ccsc3)cc12
InChIKey: BEVNNTNJJJWQAK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 229.28, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1cc(OC)c2cc(-c3ccsc3)cnc2c1
InChIKey: OOSYGDRIWJDGFV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.025-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCCCCCOc1c(OC)cc(/C=C/CCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: HFXJJKQOUTXCCQ-JRUHLWALSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 378.58, ALogP 5.55, HBA 3, HBD 0, PSA 27.69, QED 0.31
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(Cl)cccc3Cl)n(C)nc12
InChIKey: MTXUXNOZCALMDL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.33, ALogP 5.27, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CNC(C)(C)C)o2)ccc1-c1cnco1
InChIKey: LACGBVBKCWWDIH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.55, ALogP 5.1, HBA 8, HBD 2, PSA 105.66, QED 0.36
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3C(=O)N(C)C)o2)ccc1-c1cnco1
InChIKey: DEDWLDGVFJPGPD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.43, ALogP 4.45, HBA 7, HBD 1, PSA 93.63, QED 0.51
Compound (SMILES): Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: QZOXWSKLFOUEKD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.75, ALogP 3.18, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was tested for binding affinity against 5-HT4 receptor in guinea pig striata using [3H]GR-113808 as radioligand
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): Cn1nc(Cc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIKey: JGSJWUROTYERJN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.31, ALogP 2.25, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was evaluated for binding affinity against 5-hydroxytryptamine 1A receptor using radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1C1(O)OC(=O)c2cccc3cccc1c23
InChIKey: ZTRRJLIOZOJWKS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 348.4, ALogP 4.34, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: UHEJJZNLPMHGJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibitory concentration against dopamine receptor D4
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: IGXSVIOSPDMLNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.49, ALogP 4.1, HBA 4, HBD 2, PSA 80.39, QED 0.7
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-SWYRRKHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain membranes
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): c1cc(-c2cnc3cc4c(cc3c2)OCO4)cs1
InChIKey: YSBLLMHIZDPXPM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): CCCCCCOc1c(OC)cc(CCCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: NZFDAZUJDLRVGP-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.59, ALogP 5.47, HBA 3, HBD 0, PSA 27.69, QED 0.3
Compound (SMILES): O=C1NCCn2c(-c3ccc(CO)cc3)nc3cccc1c32
InChIKey: HAWXZAFXMLNBOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 293.33, ALogP 1.94, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)Cn3cncn3)o2)ccc1-c1cnco1
InChIKey: VCWCPYKAUQCXAN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.48, ALogP 4, HBA 10, HBD 1, PSA 124.34, QED 0.36
Compound (SMILES): COc1cc2cc(NCc3ccccc3)cnc2cc1OC
InChIKey: JDKRDQWKIJSKHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.08
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.35, ALogP 3.86, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-JBBXVCRQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-JVCQONLDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): Fc1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: UBXGZTRRRHVEAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: Ki = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 310.38, ALogP 2.63, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): CC(C)C(CNO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GBVOYECWDKSNKD-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.39, ALogP 1.53, HBA 4, HBD 5, PSA 114.45, QED 0.47
Compound (SMILES): NC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: UMJBEGKQYIAPLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.35, ALogP 4.32, HBA 2, HBD 1, PSA 43.09, QED 0.77
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cc3ccccc3cc21
InChIKey: DDSOSIBFGQACTG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: JYNBLSJEKKVGMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.36, ALogP 4.85, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)cc2-c2ccc(F)cc2)cc1
InChIKey: YTLPYUWXEWWKRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP 5, HBA 4, HBD 0, PSA 51.96, QED 0.44
Compound (SMILES): COC(=O)C(O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: PWXNZLBAEBLWJI-CJPNDHRQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin was determined, using a 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA); 20-30
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.54, ALogP -0.3, HBA 7, HBD 4, PSA 147.98, QED 0.28
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(Br)c21
InChIKey: AQQYAUYICONMJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.16, ALogP 3.39, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CCCCCOC(=O)NCCNC(=O)Nc1cccc(Cl)c1
InChIKey: HEPVFXNVXXMVDK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 327.81, ALogP 3.38, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIKey: LBLDMHBSVIVJPM-LZCXECNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain membranes
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): O=C1NCCn2c(-c3ccccc3)nc3cccc1c32
InChIKey: ROGONMNKPBBCET-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 263.3, ALogP 2.45, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C1NCCn2c(-c3ccccc3Cl)nc3cccc1c32
InChIKey: KBCCIZPDBNKEHK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 297.75, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Oc1cc2cc(-c3cccnc3)cnc2cc1O
InChIKey: QQQXEUOUDIWAIJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 6-10
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): COc1cc2cc(C#CC3CCCCC3)cnc2cc1OC
InChIKey: MBQNQJQVMOFJOD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Concentration required to inhibit phosphorylation of isolated human PDGF receptor by 50%; 0.3-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 31.35, QED 0.78
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCC1
InChIKey: NXZIECRXTHHBHE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 318.46, ALogP 4.34, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): C=CCn1c(N2CCNCC2)nc2ccccc21
InChIKey: DTBALPGNCWCVJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 242.33, ALogP 1.63, HBA 4, HBD 1, PSA 33.09, QED 0.83
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)c1
InChIKey: AWYYOUZTURFIFO-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.4, ALogP 3.28, HBA 8, HBD 1, PSA 86.45, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: HPKMDTLAURFRHS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 298.3, ALogP 1.75, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): Cc1ccc(OC[C@@H](O)[C@@H]2CCCCN2)cc1
InChIKey: XEHSYSYFUMPVBX-UONOGXRCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]nc(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: YCCBRJMWVFPZEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 4.31, HBA 3, HBD 1, PSA 62.82, QED 0.68
Compound (SMILES): CCCCCCC(=O)NCCNC(=O)Nc1cccc(Cl)c1
InChIKey: LZNWQXDKPPGHGC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.84, ALogP 3.55, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C#N)Oc1ccc(Cl)cc1
InChIKey: HGJJJEWNCRRXPH-CAPFRKAQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 2207 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.74, ALogP 3.61, HBA 5, HBD 1, PSA 74.48, QED 0.53
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)C3CCN(C)CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MMQQJJVJGAXMEE-AMOOHMQNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 781.65, ALogP 7.55, HBA 7, HBD 0, PSA 85.76, QED 0.15
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(CC(N)=O)C(=O)O
InChIKey: IOUYKIZTAQGCMY-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.26, ALogP -1.79, HBA 5, HBD 5, PSA 158.82, QED 0.21
Compound (SMILES): COc1cc2cc(-c3ccccc3OC)cnc2cc1OC
InChIKey: ZGHJQSABDREYEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): CN(C)CCC#Cc1c2c(nc3ccccc13)CCCCC2
InChIKey: XFKNYTIQFXCRHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.43, ALogP 3.81, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCC1
InChIKey: PXCSHWXWJPYMAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 332.49, ALogP 4.73, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCN(C)CC3)o2)ccc1-c1cnco1
InChIKey: KFYZDFDWDAHEME-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.58, ALogP 3.96, HBA 9, HBD 1, PSA 100.11, QED 0.38
Compound (SMILES): COc1cc2cc(C#Cc3ccccc3)cnc2cc1OC
InChIKey: FIWNVHIDDOMDBP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.05
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.33, ALogP 3.65, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIKey: GNDPOYFZJMSXJT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity at human Alpha-1D adrenergic receptor.
Measurement: Ki = 315.8 nM (pChEMBL 6.5)
Descriptors: MW 431.5, ALogP 3.15, HBA 8, HBD 0, PSA 76.63, QED 0.48
Compound (SMILES): CCCCCNC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: GUDSECAQNJNHGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.84, ALogP 3.55, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: YEMMEIWNEYEUMQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 326.82, ALogP 3.98, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccccc1
InChIKey: PKCSYDDSNIJRIX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 193.2, ALogP 0.84, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCOC(=O)CCCCCCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GJXOINQHUWIZSC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.73, ALogP 6.04, HBA 5, HBD 2, PSA 93.73, QED 0.17
Compound (SMILES): COc1ccc2ncc(-c3ccsc3)cc2c1
InChIKey: SQHKULNLQJHPDX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.05-0.07
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): CC(C)N(C)CC(O)COc1ccccc1
InChIKey: RABNPIMCZMGRQB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 223.32, ALogP 1.77, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: ORMRPHSEUYUJAC-GSDHBNRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 510.68, ALogP 2.09, HBA 5, HBD 5, PSA 133.55, QED 0.22
Compound (SMILES): CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1C(F)(F)F
InChIKey: DMONAUPWQHSRMW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.33, ALogP 4.25, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): COc1cccc(O/C(=N/Nc2ccccc2C#N)C(C)=O)c1
InChIKey: XIMUKSOQRZZHCB-LVZFUZTISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 7771 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.33, ALogP 2.96, HBA 6, HBD 1, PSA 83.71, QED 0.52
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C#N)Oc1cccc(C)c1
InChIKey: SCONQFICJNJSIB-LVZFUZTISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.33, ALogP 3.26, HBA 5, HBD 1, PSA 74.48, QED 0.53
Compound (SMILES): COc1cc(Cc2nnc(O)c3ccccc23)cc(OC)c1OC
InChIKey: JYJIMRDMHQZVOJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 2.95, HBA 6, HBD 1, PSA 73.7, QED 0.78
Compound (SMILES): c1ccc2ncc(-c3c[nH]c4ccccc34)cc2c1
InChIKey: BJQHKICYZOBROI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 2-8
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-RUZDIDTESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3NC(C)=O)o2)ccc1-c1cnco1
InChIKey: RQAPGWNZVOGCLB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.4, ALogP 4.71, HBA 7, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NCCC(=O)O
InChIKey: DURGCVAHHRWVSK-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 232.24, ALogP -0.65, HBA 4, HBD 4, PSA 115.73, QED 0.28
Compound (SMILES): CN(CCc1ccc(F)cc1)CC1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: XVRWPBKYLFMIHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.64, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): CC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: JXZCLKYXDXXIKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.41, ALogP 3.61, HBA 5, HBD 1, PSA 75.8, QED 0.67
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)Oc2ccc(CC[N+](C)(C)C)cc2)cc1OC.[I-]
InChIKey: MSRGJABDFXKIHO-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 444.59, ALogP 5.13, HBA 5, HBD 0, PSA 53.99, QED 0.19
Compound (SMILES): c1ccc2c(N3CCCNCC3)c3c(nc2c1)CCCCC3
InChIKey: PDBSCEJULVQRCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 295.43, ALogP 3.3, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): CCCCCCCCCCOc1c(OC)cc(C(=O)OCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: NXRXQTVTUQTIHY-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.6, ALogP 5.09, HBA 5, HBD 0, PSA 53.99, QED 0.21
Compound (SMILES): COc1cc2cc(N)cnc2cc1OC
InChIKey: KUURJKFCQSUOFM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.23, ALogP 1.83, HBA 4, HBD 1, PSA 57.37, QED 0.81
Compound (SMILES): COc1cc2cc(-c3ccccc3)cnc2cc1OC
InChIKey: NZSMBYIPLGDVEM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.07-0.15
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2cc(-c3c[nH]c4ccccc34)cnc2c1OC
InChIKey: DUHGWDDNSXNYGZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 4.4, HBA 3, HBD 1, PSA 47.14, QED 0.61
Compound (SMILES): CN1CCN(CCC#Cc2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: YGHOWLSUENGEBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 347.51, ALogP 3.49, HBA 3, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): CC(C)NCC(O)COCCCc1ccccc1
InChIKey: ABSFOXWUNVUMLQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.37, ALogP 1.99, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCCCl)n(C)c1=O
InChIKey: KQPGPPWKOYOFAY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.72, ALogP 0.45, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCCl)n(C)c1=O
InChIKey: MORVOYPJRATMRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 256.69, ALogP 0.06, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIKey: RVZHXPNDDJEABB-DCWQJPKNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 661.76, ALogP 5.58, HBA 7, HBD 4, PSA 154.5, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIKey: RVZHXPNDDJEABB-PMCHYTPCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 661.76, ALogP 5.58, HBA 7, HBD 4, PSA 154.5, QED 0.23
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: HTBACUGZYGOBQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.37, ALogP 2.26, HBA 9, HBD 2, PSA 120.29, QED 0.5
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)Nc3cccc(Oc4ccccc4)c3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: XEZNHNCDNVUBPZ-LFGPVRRWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 959.03, ALogP 9.62, HBA 11, HBD 4, PSA 191.06, QED 0.06
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(C)=O)o2)ccc1-c1cnco1
InChIKey: AYJBNLVGCXRXRA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.43, ALogP 4.73, HBA 7, HBD 1, PSA 93.63, QED 0.5
Compound (SMILES): CCc1nc(Nc2ccc(-c3cnco3)c(OC)c2)oc1-c1ccccc1
InChIKey: RGYQFOKQYOKDET-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.4, ALogP 5.31, HBA 6, HBD 1, PSA 73.32, QED 0.5
Compound (SMILES): Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WPCCYICQOQQNOQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: XNSAINXGIQZQOO-SDDRHHMPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.39, ALogP -1.81, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): COc1cc2cc(-c3cccc(F)c3)cnc2cc1OC
InChIKey: UECRIUGPTSAZMC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.015-0.025
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccc(F)cc3)cnc2cc1OC
InChIKey: UKJTWBAIJVXDSM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.035-0.06
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): C(=C/c1cnc2ccccc2c1)\c1ccccc1
InChIKey: OHHPAEZEBAYVPW-ZHACJKMWSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCOCC1
InChIKey: UZYSFXATRHLNCL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 3.58, HBA 3, HBD 0, PSA 25.36, QED 0.62
Compound (SMILES): c1ccc2c(NCCCn3ccnc3)c3c(nc2c1)CCCCC3
InChIKey: BZQKYESCFNYNND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 4.2, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)Cn3cccn3)o2)ccc1-c1cnco1
InChIKey: BTEZQWVAXBQEGB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.49, ALogP 4.61, HBA 9, HBD 1, PSA 111.45, QED 0.35