lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(Cc2ccccc2Cl)c2ccccc2c1=O
InChIKey: XTUMTPOJEJQOQR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.75, ALogP 3.18, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1cc(O)c(O)c(O)c1
InChIKey: NWUBAFGVRZLIOR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.26, ALogP 1.14, HBA 6, HBD 6, PSA 130.25, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)O)n4)c3n2)cc(OC)c1OC
InChIKey: IXUQRSPUDDOQPA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.47, ALogP 3.6, HBA 9, HBD 2, PSA 120.62, QED 0.39
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(N)=O)c4)c3n2)cc(OC)c1OC
InChIKey: UPQHUXRVFUQKIO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 3.29, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: OLMWEURDRXHQBO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.47, ALogP 3.55, HBA 8, HBD 2, PSA 99.53, QED 0.46
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2cc(C(=O)N3CCN(C)CC3)ccn2)c(F)c1
InChIKey: ADQUSMIYDUTJOR-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.52, ALogP 3.81, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(CN3CCCCC3)cn2)c(F)c1
InChIKey: KEMOJWDVPZPBAS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 451.52, ALogP 5.41, HBA 5, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): N=C(N)c1nc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cs1
InChIKey: HJDVGIBRSFYLBP-CVEARBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 462.58, ALogP 0.82, HBA 7, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)C(CC2CCCCC2)NCC(=O)O)sc1C(=N)N
InChIKey: GJKMIUMNDMWVGF-ZVAWYAOSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 475.62, ALogP 1.74, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PUNWCEDDQDAMTK-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.62, ALogP 5.86, HBA 3, HBD 1, PSA 40.54, QED 0.42
Compound (SMILES): CCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBIBEWTURATALQ-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.64, ALogP 6.25, HBA 3, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4cccnc4)CC3)cn2)c(F)c1
InChIKey: IIKXYMZTJKAUDH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): Cc1ccccc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: WXXAHIZLARZXBW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C1
InChIKey: WBQPKUXEXBTJLU-INDMIFKZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.62, ALogP 1.87, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1
InChIKey: QGYKBJNDUHQDGW-FHWLQOOXSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 511.62, ALogP 1.87, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): N=C(N)c1sc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1Cl
InChIKey: CGMCMYXCHRCEHQ-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 496.03, ALogP 2.08, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): Cc1c(C(=N)N)csc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: YFEQOILVCDHIMA-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 9.88 nM (pChEMBL 8.010000228881836)
Descriptors: MW 475.62, ALogP 1.74, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: UYVDUABRTLJGMQ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 441.51, ALogP 6.36, HBA 3, HBD 1, PSA 58.22, QED 0.39
Compound (SMILES): Cc1cccc(CN(CC(C)C)C2CCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIKey: PUKYDIKEMQFSPQ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-VIJSPRBVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H](C(=O)N2[C@H](C(=O)OCc3ccccc3)[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: DHIFJPCUHSTMHR-RNXOBYDBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 579.65, ALogP 2.82, HBA 8, HBD 1, PSA 131.32, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: PVRPPZAEGRTNOB-JEQBIEDTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 651.83, ALogP 2.06, HBA 8, HBD 5, PSA 202.86, QED 0.15
Compound (SMILES): N=C(N)c1cnc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1
InChIKey: QHOFXDLDJNRXAG-CABCVRRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 462.58, ALogP 0.82, HBA 7, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): N=C(N)c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)on1
InChIKey: UAZBOTICNAQWNV-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.51, ALogP 0.36, HBA 7, HBD 5, PSA 174.64, QED 0.19
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cn2)c(F)c1
InChIKey: TZYZXSYQSVYQGM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 548.51, ALogP 4.75, HBA 6, HBD 1, PSA 74.77, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn(CCCCN3CCN(c4ccccc4OC(C)C)CC3)c(=O)c3ccccc23)cc1
InChIKey: IUCZRZCSCXMIJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 510.68, ALogP 5.76, HBA 6, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): Cc1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)sc(C(=N)N)c1C
InChIKey: SDBIUXZKYYTVNU-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 489.64, ALogP 2.05, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): Cc1sc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)nc1C(=N)N
InChIKey: VBSMXQWFXVIPLT-CVEARBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.6, ALogP 1.13, HBA 7, HBD 5, PSA 161.5, QED 0.19
Compound (SMILES): O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCO)cc1
InChIKey: AOVFGEQZHDTSQA-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.61, ALogP 4.83, HBA 4, HBD 2, PSA 60.77, QED 0.43
Compound (SMILES): COCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: KBHNVEWVXSQNJH-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CN(C)C)C(N)=O
InChIKey: JHUDBCRALFDNOD-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.94, ALogP 3.02, HBA 7, HBD 2, PSA 96.61, QED 0.51
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1
InChIKey: QGYKBJNDUHQDGW-IPMKNSEASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 511.62, ALogP 1.87, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): N=C(N)c1nnc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1
InChIKey: PLMBQUQDZKICNQ-KGLIPLIRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 463.56, ALogP 0.22, HBA 8, HBD 5, PSA 174.39, QED 0.19
Compound (SMILES): CCn1nc(Cc2ccc(OC)c(OC)c2)c2ccccc2c1=O
InChIKey: DYIYBSGPWFNAHB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.38, ALogP 3.02, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): CCC(CC)N(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: IWWHZPZRJFBBJV-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 328.42, ALogP 4.45, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): FC(F)(F)c1ccccc1CN(C1CCCC1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: TYAWVYXKOKCMIW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 326.41, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@H]1CCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: ZNQURKKEBQOAMK-YLFCFFPRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.56, ALogP 1.23, HBA 8, HBD 1, PSA 131.32, QED 0.29
Compound (SMILES): COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCNCC2)c(O)c(N2CCNCC2)c1
InChIKey: QUOMPUWFUCASQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 477.57, ALogP 1.41, HBA 9, HBD 4, PSA 114.88, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1
InChIKey: XRUQVQJWTQESAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.98, ALogP 3.56, HBA 7, HBD 2, PSA 96.61, QED 0.53
Compound (SMILES): CCC(CC)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: IUAVOMFUIPYCBG-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 342.45, ALogP 4.7, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CC(C)CN(Cc1cccc(F)c1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: SDXZUZKWTPTGAT-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 264.39, ALogP 3.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: NGQZLCRNBTVFHK-HVCNVCAESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 565.62, ALogP 2.57, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: GDDILBOGRZKZQV-XQDVGKBWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.54, ALogP 0.84, HBA 8, HBD 1, PSA 131.09, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1
InChIKey: DFMFCXGQTUDQBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.03, ALogP 4.33, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1
InChIKey: SGSZBDPHZWMJPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: PKVYOVHKHCWTDE-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 264.39, ALogP 3.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): c1ccc2c(Nc3nc(CN(CC4CCCCC4)CC4CCCCC4)cs3)cccc2c1
InChIKey: UWOWEDOVRFXUHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.69, ALogP 8, HBA 4, HBD 1, PSA 28.16, QED 0.38
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CN1C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: GDDILBOGRZKZQV-FDLJCPNOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.54, ALogP 0.84, HBA 8, HBD 1, PSA 131.09, QED 0.3
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIKey: RAGRAMKOMVAESZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.45, ALogP 3.23, HBA 8, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2c(Cl)cccc2Cl)c(C)c1
InChIKey: JTUUTKLXAMMFKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.34, ALogP 4.63, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): Cc1cccc(Nc2cc(CN(Cc3ccccc3C(F)(F)F)CC3CCCCC3)nn2C)c1C
InChIKey: TVKMIHZXEKOHEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.61, ALogP 7.38, HBA 4, HBD 1, PSA 33.09, QED 0.36
Compound (SMILES): Cc1cccc(Nc2cccc(CN(Cc3ccccc3C(F)(F)F)CC3CCCCC3)n2)c1C
InChIKey: CKGSWJQEGHYAHM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.61, ALogP 8.04, HBA 3, HBD 1, PSA 28.16, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: UDSQNOJFAXMKIA-ATGSNQNLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 449.46, ALogP 0.38, HBA 6, HBD 4, PSA 162.11, QED 0.41
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIKey: AGSVTLZNGJQSKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.89, ALogP 3.88, HBA 8, HBD 1, PSA 115.84, QED 0.36
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIKey: OMFUESMBFNGLKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.89, ALogP 3.88, HBA 8, HBD 1, PSA 115.84, QED 0.36
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc(Br)cc1
InChIKey: OCKGYHHJPPCJJI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.71, ALogP 5.39, HBA 3, HBD 0, PSA 34.89, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: UDSQNOJFAXMKIA-RZFFKMDDSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.46, ALogP 0.38, HBA 6, HBD 4, PSA 162.11, QED 0.41
Compound (SMILES): COc1ccc(Cc2nn(-c3ccc(Br)cc3)c(=O)c3ccccc23)cc1OC
InChIKey: PFHZETYRQXLECF-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 451.32, ALogP 4.76, HBA 5, HBD 0, PSA 53.35, QED 0.44
Compound (SMILES): O=C(CSc1nnnn1-c1cc(F)ccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIKey: JVEOTAZTQCLXGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.8, ALogP 3.09, HBA 8, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)c(Cl)c1)Nc1ccccc1[N+](=O)[O-]
InChIKey: OKLDUWPVBQYMOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.26, ALogP 3.61, HBA 8, HBD 1, PSA 115.84, QED 0.36
Compound (SMILES): O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCCO)cc1
InChIKey: IYAIWXMTHZPRGI-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.64, ALogP 5.22, HBA 4, HBD 2, PSA 60.77, QED 0.38
Compound (SMILES): C=CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SJXXIFKOMSEXRL-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.63, ALogP 6.03, HBA 3, HBD 1, PSA 40.54, QED 0.3
Compound (SMILES): CCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QGDPYJHGPFUYJB-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.67, ALogP 6.64, HBA 3, HBD 1, PSA 40.54, QED 0.32
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1
InChIKey: YRMVKPSVXTVSAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.29, ALogP 3.37, HBA 8, HBD 1, PSA 115.84, QED 0.35
Compound (SMILES): O=C(CSc1nnnn1-c1cccc(Cl)c1Cl)Nc1ccccc1[N+](=O)[O-]
InChIKey: CBMITOXKYOEQBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.26, ALogP 3.61, HBA 8, HBD 1, PSA 115.84, QED 0.36
Compound (SMILES): CSc1ccc(Cc2nn(-c3ccc(Br)cc3)c(=O)c3ccccc23)cc1
InChIKey: UOKYKGYKIXKESB-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 437.36, ALogP 5.46, HBA 4, HBD 0, PSA 34.89, QED 0.4
Compound (SMILES): CC(C)CN(Cc1ccc(C#N)cc1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: ZTKREAOJYPYCOX-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 271.41, ALogP 2.77, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): Cc1ccc(CN(CC(C)C)C2CCNCC2)c(C)c1.O=C(O)/C=C/C(=O)O
InChIKey: UZGZHONLKDCUMO-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 274.45, ALogP 3.51, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(CN(CC(C)C)C2CCNCC2)cc1
InChIKey: GBWQTSFXTHVNTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CC(C)CN(Cc1ccccc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: RYUCCDFXIDUVPN-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 264.39, ALogP 3.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(C)CN(Cc1c(F)cccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: BPGTUWPLEUDMHZ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1ccc(F)cc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: CIIUAPSLDQFRMB-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 294.41, ALogP 3.04, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@]3(O)CCO[C@H]23)C1=O
InChIKey: XPVQXXLKOCZMGG-BHDDXSALSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 369.46, ALogP 3.11, HBA 5, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CC(C)CN(Cc1ccc(Cl)cc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FXACQNXCWARQOA-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 315.29, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(C)CN(Cc1cccc(C(F)(F)F)c1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: XOXGVFCUPFEFPL-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 348.84, ALogP 4.57, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: SECNEKAFHNWBBW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COCCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LSDAXRLUBRBZQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 348.38, ALogP 3.44, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: ODVLOSXWFXUKAY-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 315.29, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1cccc(Nc2cc(CN(Cc3ccccc3C(F)(F)F)CC3CCCCC3)[nH]n2)c1C
InChIKey: TUIABQQYYVTLCL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.58, ALogP 7.37, HBA 3, HBD 2, PSA 43.95, QED 0.36
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-UNFRKHOWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CCOCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: UTKRCKRKACMWMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 348.38, ALogP 3.44, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): CC(C)OCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DHYMNQOPOAQKFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.41, ALogP 3.82, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCNN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: XLGQBSAFMBZUFQ-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 459.55, ALogP 0.1, HBA 7, HBD 6, PSA 173.53, QED 0.21
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2)c(F)c1
InChIKey: AKJUJRLIQNQUAA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.59, ALogP 5.39, HBA 6, HBD 1, PSA 74.77, QED 0.32
Compound (SMILES): N#CCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: BBGHTDMYOQEIGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 329.34, ALogP 3.31, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): N#CCCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: PQGGSLAVULAHLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 343.37, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.63
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1
InChIKey: ZFNQXQUKXTVLLO-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.59, ALogP 1.43, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C1
InChIKey: WBQPKUXEXBTJLU-VJANTYMQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 511.62, ALogP 1.87, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cn2)c(F)c1
InChIKey: SRBCVKNPIVACLD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): CC(C)(C#N)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: SAEFVYOQTPRNBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 357.4, ALogP 3.95, HBA 3, HBD 1, PSA 39.06, QED 0.81
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C1
InChIKey: WBQPKUXEXBTJLU-FCGDIQPGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.62, ALogP 1.87, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): N=C(N)c1ccoc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: KMYOQANYFZASJL-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 445.52, ALogP 0.96, HBA 6, HBD 5, PSA 161.75, QED 0.2
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1
InChIKey: OVQWFZKRHDTPOD-ZBFHGGJFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 462.58, ALogP 0.82, HBA 7, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): O=C(CSc1nnnn1-c1c(Cl)cccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIKey: IKTAMSAWIHAMIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.26, ALogP 3.61, HBA 8, HBD 1, PSA 115.84, QED 0.36
Compound (SMILES): COCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FULUQLAFMOKDPE-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 316.37, ALogP 2.91, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: BXVKAWWDHCXMHN-LSJOCFKGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.37, ALogP -0.75, HBA 6, HBD 3, PSA 153.32, QED 0.52
Compound (SMILES): CC(C)c1ccccc1Nc1nc(C(C)(C)C)cs1
InChIKey: XGRAMFLJGHKCSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 274.43, ALogP 5.31, HBA 3, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): Cc1cccc(Nc2nc(C(C)(C)C)cs2)c1C
InChIKey: DNOVKAUCGLWSEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 260.41, ALogP 4.8, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: VLWQQDRDMRSEQA-HODDLTAFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 637.8, ALogP 1.67, HBA 8, HBD 5, PSA 202.86, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: LHKDGGRUJJWIPS-NBSSRRDYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 693.91, ALogP 2.96, HBA 8, HBD 5, PSA 188.87, QED 0.16
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)c1
InChIKey: OWDMJCWVIPKMAB-HRNNMHKYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 668.82, ALogP 3.16, HBA 9, HBD 4, PSA 189.46, QED 0.18
Compound (SMILES): Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: QNKLFDFMOINNIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1csc(N(C)c2cccc3ccccc23)n1
InChIKey: FEDHPKYCNPWZMO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 254.36, ALogP 4.37, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccc(C(=O)O)cc4)c3n2)cc(OC)c1OC
InChIKey: XMFVAZSIGGEFOD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.43, ALogP 3.89, HBA 8, HBD 2, PSA 107.73, QED 0.46
Compound (SMILES): CC(C)(C)c1csc(Nc2cccc3c2CCCC3)n1
InChIKey: UENZENXVZHDCRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.44, ALogP 5.06, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): CCNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: DZRNGBKILOJOEG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 99.53, QED 0.42
Compound (SMILES): CCc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: MIUKSVGYQZKDJT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.47, ALogP 4.75, HBA 7, HBD 1, PSA 70.43, QED 0.48
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: GTOWQFVMJPDUBT-PPXNOBOXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 567.71, ALogP 2.61, HBA 8, HBD 3, PSA 156.97, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(-c5nn[nH]n5)c4)c3n2)cc(OC)c1OC
InChIKey: QQUSOIMWYLPTFE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.46, ALogP 3.37, HBA 10, HBD 2, PSA 124.89, QED 0.39
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CC5)c4)c3n2)cc(OC)c1OC
InChIKey: LOKFDMXYKLQEMD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 459.51, ALogP 4.08, HBA 8, HBD 2, PSA 99.53, QED 0.41
Compound (SMILES): CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: WBKUCTFQCODRAC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.52, ALogP 3.87, HBA 8, HBD 2, PSA 99.53, QED 0.39
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CC5)c4)c3n2)cc(OC)c1OC
InChIKey: WOEBVFDYFYVZRG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.53, ALogP 4.01, HBA 8, HBD 2, PSA 99.53, QED 0.38
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: ZBMURVYGVOXDFL-NROWVBDBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 597.73, ALogP 1.97, HBA 9, HBD 4, PSA 177.2, QED 0.22
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC
InChIKey: DMVSKJYXHUGPHL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.55, ALogP 4.58, HBA 8, HBD 2, PSA 99.53, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCCC5)c4)c3n2)cc(OC)c1OC
InChIKey: UBCISQZHXMDWEY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487.56, ALogP 4.86, HBA 8, HBD 2, PSA 99.53, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CCCC5)c4)c3n2)cc(OC)c1OC
InChIKey: SQXQREQPIVDQHE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 501.59, ALogP 4.79, HBA 8, HBD 2, PSA 99.53, QED 0.34
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1
InChIKey: WWADFOUMUCMPEO-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.6, ALogP 1.65, HBA 6, HBD 5, PSA 148.61, QED 0.26
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1
InChIKey: ROXPOWPSGQTUTL-RSYYUITASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 603.76, ALogP 1.02, HBA 9, HBD 4, PSA 185.04, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCCN)c4)c3n2)cc(OC)c1OC
InChIKey: DKHXFZWNHGQEMV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.54, ALogP 2.81, HBA 9, HBD 3, PSA 125.55, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCCCN)c4)c3n2)cc(OC)c1OC
InChIKey: SNDGCGXMAHNLOI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 490.56, ALogP 3.2, HBA 9, HBD 3, PSA 125.55, QED 0.27
Compound (SMILES): COC(=O)CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: IFLUFQMDSVMJFD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.56, ALogP 3.41, HBA 10, HBD 2, PSA 125.83, QED 0.29
Compound (SMILES): CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1
InChIKey: CFVFPPBLSQGGFD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.46, ALogP 2.94, HBA 9, HBD 2, PSA 112.42, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIKey: SJRZTCJLZWVMBR-FGXWTBHQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 600.8, ALogP 1.79, HBA 7, HBD 4, PSA 167.61, QED 0.25
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC(C)C)n4)c3n2)cc(OC)c1OC
InChIKey: JEQBETYNWAIZSZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 3.97, HBA 9, HBD 2, PSA 112.42, QED 0.37
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIKey: KMUFOVGPZGUDEB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 497.58, ALogP 3.88, HBA 9, HBD 2, PSA 116.6, QED 0.34
Compound (SMILES): CC(=O)OCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FSWBIKQBUVIPHY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.68, ALogP 5.79, HBA 5, HBD 1, PSA 66.84, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIKey: VAFIHVCGJLLHBQ-QIUANZKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 616.8, ALogP 0.76, HBA 8, HBD 5, PSA 187.84, QED 0.19