lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCNCC4)cc3)ncc2c1=O
InChIKey: QITJGANHTIQNPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.6, ALogP 3.77, HBA 8, HBD 3, PSA 110.17, QED 0.34
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O
InChIKey: QHXRDFSJUBZKCP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 554.65, ALogP 3.48, HBA 9, HBD 3, PSA 121.61, QED 0.28
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CC(=O)O)CC4)cc3)ncc2c1=O
InChIKey: DZGGGZSDTNTLQN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by fluorescence polarization competition immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 568.63, ALogP 3.57, HBA 9, HBD 3, PSA 138.68, QED 0.27
Compound (SMILES): O=c1[nH]cnc2c([C@@H](CO)NC(CO)CO)c[nH]c12
InChIKey: ILZZOWHQKQXYCL-MRVPVSSYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 268.27, ALogP -1.77, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): Nc1nc2c(CNC(CO)(CO)CO)c[nH]c2c(=O)[nH]1
InChIKey: YXWHDKUITLTJIT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 283.29, ALogP -2.36, HBA 7, HBD 7, PSA 160.28, QED 0.31
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)C(CO)CO
InChIKey: WWKDGQWJSGDACL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 252.27, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(CNC(CO)(CO)CO)c[nH]c12
InChIKey: UJESFEKRDYMZED-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 268.27, ALogP -1.94, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CNC(CO)C(O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CNCCCO)c[nH]c12
InChIKey: MUFJUYIJQHSIBI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 222.25, ALogP -0.28, HBA 4, HBD 4, PSA 93.8, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(CN[C@@H](CO)[C@@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-YUMQZZPRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)c(F)c1)Nc1cc(C2CC2)[nH]n1
InChIKey: ZXSYFAVSCAKWOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.38, ALogP 4.27, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccccc1
InChIKey: DDOWOBLDZLLJDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.38, ALogP 3.78, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(Cl)cc1
InChIKey: YDRPDRAEFURBJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.83, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: YGUOPDGSSBTXSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.37, ALogP 3.92, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(C)cc1
InChIKey: DWLLKHSYTZRUPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.41, ALogP 4.09, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1ccc(OC)cc1
InChIKey: QUQLXOURWWEGIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine mitochondrial MAOA
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 338.41, ALogP 3.79, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1
InChIKey: PVPYGDJQVLVJGW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 8425 nM (pChEMBL 5.070000171661377)
Descriptors: MW 460.57, ALogP 4.17, HBA 5, HBD 1, PSA 60.03, QED 0.52
Compound (SMILES): COc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)c1
InChIKey: MBXBOQPTUMHFIF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 4274 nM (pChEMBL 5.369999885559082)
Descriptors: MW 460.57, ALogP 4.17, HBA 5, HBD 1, PSA 60.03, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(CC(=O)NCc1ccccc1)CC2
InChIKey: QONDXCRQUGCFSH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 9475 nM (pChEMBL 5.019999980926514)
Descriptors: MW 474.56, ALogP 3.89, HBA 6, HBD 1, PSA 69.26, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(F)c(F)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: QUECDYISVISNQP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.53, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(C)(C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: HUZVCBYMIXTYBP-OYRHEFFESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 466.65, ALogP 4.39, HBA 4, HBD 2, PSA 47.61, QED 0.66
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)CCN1
InChIKey: BVWALIIZZWACOM-FQEVSTJZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.58, ALogP 3, HBA 5, HBD 2, PSA 71.4, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: LVRVABPNVHYXRT-BQWXUCBYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 2699.09
Compound (SMILES): CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](C[N+](C)(C)C2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
InChIKey: NRFWWXUIIBBSBO-DJLQKWJRSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Biological Assay: The inhibitory activity of the novel conjugates on LPS-induced TNFα production was investigated in vitro using THP-1 macrophages. THP-1 macrophages are a useful system for studying inflammatory processes and serve as a model for peripheral monocytes/macrophages and their responses to bacterial infection.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 683.14, ALogP 10.91, HBA 5, HBD 1, PSA 57.15, QED 0.06
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: FIJWNTPHEHDJQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-mediated proliferation of human MV-4-11 cells after 72 hrs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.63, ALogP 4.11, HBA 8, HBD 2, PSA 101.38, QED 0.37
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4(F)F)cc3)ncc2c1=O
InChIKey: QZCQOYQWDNEOJU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 560.61, ALogP 4.36, HBA 8, HBD 2, PSA 101.38, QED 0.34
Compound (SMILES): CCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1
InChIKey: KPZAOAOHROLHAD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.65, ALogP 3.61, HBA 9, HBD 3, PSA 121.61, QED 0.3
Compound (SMILES): CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)cc1
InChIKey: UUPUBCATMNHIGK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 512.61, ALogP 4.19, HBA 8, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): CCc1cccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)c1
InChIKey: ZRWCAZWEYZHFAN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 512.61, ALogP 4.19, HBA 8, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): CCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1
InChIKey: MOUZVKTYPISKNR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 555.64, ALogP 3, HBA 10, HBD 3, PSA 134.5, QED 0.29
Compound (SMILES): O=c1[nH]cnc2c(CNCCO)c[nH]c12
InChIKey: QDUZWIFNOWYPLN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 208.22, ALogP -0.67, HBA 4, HBD 4, PSA 93.8, QED 0.5
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)CCO)c[nH]c12
InChIKey: ZBXQRJZTSZXXLI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 252.27, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.53
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)CC(CO)CO
InChIKey: AOFDJZQAOKXDRB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 266.3, ALogP -0.72, HBA 5, HBD 4, PSA 105.24, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@H](O)CO)c[nH]c12
InChIKey: IJHZSCKDZFXYFB-ZETCQYMHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 238.25, ALogP -1.31, HBA 5, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)[C@@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-SFYZADRCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN[C@@H](CO)[C@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)[C@H](CO)[C@H](O)CO
InChIKey: UTXNRTSNKAQMHC-RKDXNWHRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.43
Compound (SMILES): CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIKey: SLVAPEZTBDBAPI-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.65, ALogP 5.12, HBA 8, HBD 1, PSA 102.5, QED 0.43
Compound (SMILES): CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIKey: SLVAPEZTBDBAPI-GDLZYMKVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.65, ALogP 5.12, HBA 8, HBD 1, PSA 102.5, QED 0.43
Compound (SMILES): CCc1cc(CC[C@@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIKey: SLVAPEZTBDBAPI-LJAQVGFWSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.65, ALogP 5.12, HBA 8, HBD 1, PSA 102.5, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2C)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: VZVOUTNPQIKOPB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.46, ALogP 5.08, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): Cc1cc(CC(=O)Nc2cc(C3CC3)[nH]n2)ccc1-c1ccccc1
InChIKey: WRSFTFVJTOOSMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.42, ALogP 4.44, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cc2cccs2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: UDRMFMIAECLEDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.45, ALogP 4.12, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(Cl)c(Cl)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: FIPKTJXYARUTNO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.44, ALogP 5.47, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(C)c(C)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: CICZEQONYJJENP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.6, ALogP 4.78, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(Oc3ncccn3)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2
InChIKey: RRBYCHHICVPEJB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 554.65, ALogP 4.75, HBA 8, HBD 1, PSA 95.04, QED 0.28
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1OC
InChIKey: XLAYTQSXXHBEQX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 596.68, ALogP 5.97, HBA 8, HBD 1, PSA 87.72, QED 0.24
Compound (SMILES): CCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIKey: IHCFTGHARRXKNR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 532.68, ALogP 5.52, HBA 6, HBD 1, PSA 69.26, QED 0.31
Compound (SMILES): COCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc2ccccc2c1
InChIKey: YHEFEVGAPWSNHS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.66, ALogP 5.5, HBA 5, HBD 1, PSA 60.03, QED 0.28
Compound (SMILES): COc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: FFMONRZWRJLZNE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: AMGGIBWEIGCKRZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 245.28, ALogP 3.81, HBA 3, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): Oc1cc(O)c2sc(-c3ccc(F)cc3)nc2c1
InChIKey: OTLZQFQXGJUPOE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 261.28, ALogP 3.51, HBA 4, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: PQNMDYKEGIJCTR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 243.31, ALogP 4.41, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CONC(=O)c1cn(C2CCC(C)(C)CC2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: BLPRVVANGCJDCH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.66, ALogP 4.78, HBA 8, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: HMRDXCZNJVAJQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.61, ALogP 4.14, HBA 8, HBD 2, PSA 101.38, QED 0.5
Compound (SMILES): CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2c1=O
InChIKey: LYINTIKJROJCGF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 490.61, ALogP 3.97, HBA 8, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIKey: OBGFIJHGDTXLPB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.4, ALogP 3.91, HBA 3, HBD 1, PSA 62.4, QED 0.7
Compound (SMILES): O=c1[nH]cnc2c(CNCC(CO)CO)c[nH]c12
InChIKey: AZMNDLXJAAHUEZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 252.27, ALogP -1.06, HBA 5, HBD 5, PSA 114.03, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(CNCCCCO)c[nH]c12
InChIKey: MSCWSDJZNTUVBG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 236.28, ALogP 0.11, HBA 4, HBD 4, PSA 93.8, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@H](O)[C@H](O)CO)c[nH]c12
InChIKey: NSEGFCCGYNYXFR-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CNCC(O)C(O)CO)c[nH]c12
InChIKey: NSEGFCCGYNYXFR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C[C@@H](O)CO)c[nH]c12
InChIKey: LNNMXGVBXFJDJN-SECBINFHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)CCCO)c[nH]c12
InChIKey: BOASYGQRDPROHE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.3, ALogP -0.57, HBA 5, HBD 4, PSA 105.24, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C[C@H](O)CO)c[nH]c12
InChIKey: LNNMXGVBXFJDJN-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(OC)cccc3s2)cc1
InChIKey: VESAEBPYWXQZFC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.37, ALogP 3.57, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12
InChIKey: QZLYNPNGGSSLHE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 309.35, ALogP 3.43, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc3ccccc3c1)N(C(C(=O)NC1CC1)c1ccccc1)CC2
InChIKey: RWSZLMVCERHQGM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.65, ALogP 6.02, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): CCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(N(C)C)cc1
InChIKey: NVHDYZYBUOGTBZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 515.7, ALogP 5.57, HBA 5, HBD 1, PSA 54.04, QED 0.34
Compound (SMILES): CCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(F)c(F)c1
InChIKey: XEBPZCFVRSISHA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.64, ALogP 6.17, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: RXYVGBHKOJJGJN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 273.29, ALogP 3.8, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIKey: IIDSLZKFWFFLAB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.43, ALogP 4.3, HBA 3, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): CCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIKey: UXWXMEIWIMCRLD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.43, ALogP 4.3, HBA 3, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): CCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIKey: QJXQJSUNTAEXCE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.46, ALogP 4.69, HBA 3, HBD 1, PSA 62.4, QED 0.49
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)c2c1[nH]c1ccccc21
InChIKey: MVYSSTPZWAVKFN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.43, ALogP 4.47, HBA 3, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CC(C)c2c1[nH]c1ccccc21
InChIKey: KGLPNKZEJPFLFT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.89, ALogP 4.98, HBA 3, HBD 1, PSA 62.4, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@@H](O)[C@@H](O)[C@@H](O)CO)c[nH]c12
InChIKey: HVDWEVRUWZHPBB-VHSKPIJISA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.3, ALogP -2.58, HBA 7, HBD 7, PSA 154.49, QED 0.3
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)CC(O)CCO
InChIKey: XOFNJPVVVPIKSR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.3, ALogP -0.57, HBA 5, HBD 4, PSA 105.24, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(CN(Cc3ccccc3)C[C@H](O)CO)c[nH]c12
InChIKey: WBNKKFGASWUKMH-AWEZNQCLSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.37, ALogP 0.61, HBA 5, HBD 4, PSA 105.24, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(CNCC(CO)C(O)CO)c[nH]c12
InChIKey: MXMZHPBJYLDKFX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.3, ALogP -1.7, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): Cl.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: WESWYMRNZNDGBX-YLCXCWDSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1ccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: QGBKZJBVPXFYGH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.34, ALogP 3.47, HBA 6, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): CSc1nc(NCCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: UJWABHNRWWDLKV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 441.96, ALogP 5.32, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1
InChIKey: PLGTYHJNZDEORQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.89, ALogP 4.49, HBA 6, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1
InChIKey: KAENOIXEDCUPLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.92, ALogP 4.88, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: FVETURAWYVQOMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.96, ALogP 4.76, HBA 6, HBD 0, PSA 46.84, QED 0.32
Compound (SMILES): CCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: YHVIFIIUWUKMLK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.96, ALogP 5.13, HBA 6, HBD 1, PSA 55.63, QED 0.31
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: SWKWLDOGKJDBAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 403.98, ALogP 5.52, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): CCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: NNKDGXZSBXXCSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.98, ALogP 5.15, HBA 6, HBD 0, PSA 46.84, QED 0.28
Compound (SMILES): CCCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: PGYXMFATLWTNBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438, ALogP 5.92, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccc(F)c(F)c1)N(C(C(=O)NCC1CC1)c1ccccc1)CC2
InChIKey: MGTLLLVBSOYCAX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 520.62, ALogP 5.78, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: DKMACHNQISHMDN-RPLLCQBOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 512.57, ALogP 5.74, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: OFXZJOZJRALMEK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.59, ALogP 4.36, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: XYNNXNVPFFLPEB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 3.08, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc2ccccc2c1
InChIKey: PWYGLERUDMYFDC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: FCDNRJDHYPWDHC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc2ccccc2n1
InChIKey: PFSYTCDBLGSLFB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 645.72, ALogP 5.54, HBA 9, HBD 2, PSA 131.98, QED 0.19
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: WDTJXSRPRRUIIV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc(C)cn1
InChIKey: MMLZVVUSFLUJIM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 609.68, ALogP 4.69, HBA 9, HBD 2, PSA 131.98, QED 0.25
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnccn1
InChIKey: XFRXCSTXTDDQQT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 595.66, ALogP 4.39, HBA 9, HBD 2, PSA 131.98, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cccnc1
InChIKey: PLGXAYFAOKJBKP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 594.67, ALogP 4.99, HBA 8, HBD 2, PSA 119.09, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc2ccccc2c1
InChIKey: YMPHEXNZJFTXKP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 616.72, ALogP 6.37, HBA 7, HBD 2, PSA 102.02, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(NC(=O)c4cnc5ccccc5c4)c(OC)c(OC)c3)cc1)CC2
InChIKey: VNOXYKVYYQPXIW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)cc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1
InChIKey: IDFFNTINIUWLMJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 616.72, ALogP 6.37, HBA 7, HBD 2, PSA 102.02, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5ccccc5c4)c3)cc1)CC2
InChIKey: NCKBFOUPAZMEMD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 600.72, ALogP 6.67, HBA 6, HBD 2, PSA 92.79, QED 0.2
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)c2c1[nH]c1ccccc21
InChIKey: CBDVUOINKZEDHQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.47, ALogP 4.34, HBA 4, HBD 1, PSA 71.63, QED 0.66
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)c2c1[nH]c1ccccc21
InChIKey: AAGAYUABSBAYSC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.42, ALogP 4.61, HBA 3, HBD 1, PSA 62.4, QED 0.64
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: JPGWVKKXYFDLIP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.46, ALogP 4.64, HBA 3, HBD 1, PSA 62.4, QED 0.64
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: NVFAURZVYMEWBH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.45, ALogP 4.78, HBA 3, HBD 1, PSA 62.4, QED 0.62
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCO)CCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBUIFNPNESWHQQ-IVYZCUSOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCO)CCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBUIFNPNESWHQQ-LGKYDQOKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](CCO)CCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBUIFNPNESWHQQ-LZGZZAKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@@H](CCO)CCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBUIFNPNESWHQQ-PLPLGXAZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): CCOC(=N)c1nc2ccc3ncn(CC)c(=O)c3c2s1
InChIKey: KXPLADSXXPSEQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.36, ALogP 2.39, HBA 7, HBD 1, PSA 80.86, QED 0.59
Compound (SMILES): COc1ccc(C2C=C(c3cc(OC)c(OC)c(OC)c3)NC(=S)N2)cc1O
InChIKey: XEHABTXUXJLDBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19332
Assay: Inhibition of microtubule polymerisation in Rattus norvegicus (rat) A10 cells
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 402.47, ALogP 2.99, HBA 6, HBD 3, PSA 81.21, QED 0.64
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
InChIKey: OAFUIGWGPWVFHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 406.35, ALogP 4.51, HBA 6, HBD 1, PSA 55.63, QED 0.36