lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(SCc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: SEGVHTKMRUXMIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 528.05, ALogP 6.9, HBA 7, HBD 1, PSA 77.88, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(Sc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: DUBAIPLHFTZYNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.02, ALogP 6.76, HBA 7, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: FAAGDPXYASKUIB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.98, ALogP 6.19, HBA 7, HBD 1, PSA 87.11, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: WZBWFJVEPYXCNY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.05, ALogP 6.9, HBA 7, HBD 1, PSA 77.88, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc4[nH]c(=O)oc4c3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: ZNAIOXHNTVGEJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 572.52, ALogP 6.16, HBA 8, HBD 2, PSA 123.88, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: UVZZYYXZHATSLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 586.59, ALogP 6.43, HBA 7, HBD 1, PSA 98.19, QED 0.23
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: ONSMHKKGSSTBGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.64, ALogP 7.21, HBA 7, HBD 1, PSA 98.19, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: FTITXPXYYRBMKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 626.65, ALogP 7.35, HBA 7, HBD 1, PSA 98.19, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: AXPDGDWWEWKWCL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 610.58, ALogP 6.88, HBA 7, HBD 1, PSA 111.33, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: JIUOMOGUVRWPNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.57, ALogP 6.74, HBA 7, HBD 1, PSA 111.33, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: KFGHXHZEVDKCCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.5, ALogP 6.12, HBA 7, HBD 1, PSA 90.77, QED 0.29
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): CCCCC(CC)C(N)=O
InChIKey: GMORVOQOIHISPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(OCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: VYPKGVPXECFUKL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.47, ALogP 6.03, HBA 6, HBD 2, PSA 93.44, QED 0.29
Compound (SMILES): CN(Cc1ccncc1)c1nc(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cn2ccnc12
InChIKey: PGAGZKDWBHDEKT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 517.52, ALogP 6.09, HBA 6, HBD 2, PSA 87.45, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccnc3c(NCc3ccncc3)n2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: YFXAKRSCLHWERK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: CKQMTXLABQTGQB-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QTROUJIBFDFRNX-COOPMVRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.01, ALogP 7.1, HBA 4, HBD 1, PSA 68.12, QED 0.19
Compound (SMILES): CCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPLMGZMGZIEFFE-GNVQSUKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 474.04, ALogP 7.49, HBA 4, HBD 1, PSA 68.12, QED 0.17
Compound (SMILES): CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CMIKLUHYLOUCAS-BXVZCJGGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.07, ALogP 7.88, HBA 4, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CFNDLQPDRGJWGW-QVTSOHHYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.1, ALogP 8.27, HBA 4, HBD 1, PSA 68.12, QED 0.13
Compound (SMILES): CC(C)NC(=O)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: QIZOZUOXLQEDKW-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.21, ALogP 2.05, HBA 2, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: FNHFWFJNHDOZFR-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.15, ALogP 1.27, HBA 2, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): O=C(NCC1CCCC1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: RTESFIJPRWGXDR-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.27, ALogP 2.83, HBA 2, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: KFVZCGARJKUKLL-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 319.24, ALogP 2.59, HBA 2, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: PLSMNDIPRTXABY-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 355.28, ALogP 2.89, HBA 2, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: DHRNJUPSEMSIFN-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.15, ALogP 2.21, HBA 2, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C
InChIKey: TXPWWEBUZHUGQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.43, ALogP 4.3, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1
InChIKey: AVTONHYDPSFOLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): CCOc1ccc2nc3ccc(=O)cc-3oc2c1
InChIKey: CRCWUBLTFGOMDD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 241.25, ALogP 2.69, HBA 4, HBD 0, PSA 52.33, QED 0.65
Compound (SMILES): COc1ccc2c(C(F)(F)F)c(CC(=O)O)c(=O)oc2c1
InChIKey: JZIMGKLVQCYNHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.2, ALogP 2.45, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): CCCC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: ZYSHWMOCIONRRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CNCc1cc(=O)oc2cc(OC)ccc12
InChIKey: GWMGUFTYUOYYQV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 1.52, HBA 4, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): c1ccc(COc2ccc3cccnc3c2)cc1
InChIKey: SIDLHXXVIBTSJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.29, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O
InChIKey: XQCGNURMLWFQJR-ZNDDOCHDSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.67, ALogP 2.43, HBA 9, HBD 3, PSA 131.75, QED 0.27
Compound (SMILES): CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIKey: PMTSPAGBAFCORP-HBUONDEYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92466 nM (pChEMBL 4.033999919891357)
Descriptors: MW 548.67, ALogP 2.29, HBA 9, HBD 3, PSA 131.75, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)cc3Cl)oc2-c2ccc(OC)cc2)cc1
InChIKey: LLMINKODSCABRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.98, ALogP 6.43, HBA 7, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): Cc1ccc(-c2csc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIKey: NJYSMUMXHUIKGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.47, HBA 5, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIKey: LFWPUOKHJZLFMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.44, ALogP 4.17, HBA 6, HBD 1, PSA 77.88, QED 0.63
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCC(=O)O
InChIKey: CBCCHQYMWKTUNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.86, ALogP 4.81, HBA 5, HBD 1, PSA 68.65, QED 0.63
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)ccc1OCC(=O)O
InChIKey: AXHXSOYRYGSQHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.51, ALogP 5.83, HBA 5, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): Cc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: AZRLDFPSQPRAGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 517.49, ALogP 5.52, HBA 8, HBD 1, PSA 103.66, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: XNAWXFHJMUGSMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 546.52, ALogP 6.13, HBA 8, HBD 1, PSA 100, QED 0.25
Compound (SMILES): COc1ncc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: WOXORSHWFYBOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 547.51, ALogP 5.53, HBA 9, HBD 1, PSA 112.89, QED 0.27
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccccc1Cl
InChIKey: FXICKEZXEBWTBW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.94, ALogP 5.7, HBA 6, HBD 3, PSA 96.24, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccccc1Br
InChIKey: QQOJCZVNIZOVNS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.39, ALogP 5.81, HBA 6, HBD 3, PSA 96.24, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: BHEULCHLEQZIPU-PKNBQFBNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.33, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NBAMCRSJCGXQCQ-UHFFFAOYSA-N
Target: Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C870
Assay: Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in Escherichia coli BL21 (DE3) luciferase based succinate-gloTM JmjC demethylase/hydroxylase assay
Measurement: IC50 = 33160 nM (pChEMBL 4.480000019073486)
Descriptors: MW 329.35, ALogP 2.97, HBA 4, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUVCICBRTVXEPG-IYOYZZHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.15, ALogP 9.05, HBA 4, HBD 1, PSA 68.12, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPZGGNXBVSTPJU-LLZINOMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.2, ALogP 9.83, HBA 4, HBD 1, PSA 68.12, QED 0.09
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PCEHZLUTUPQMDJ-IKEJWENHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 777.74, ALogP 10.06, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: BQKOQUVPGBWGBP-DWVZYKQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 791.77, ALogP 10.45, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ROPCRYLINXKKFJ-VZPXHUTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 805.8, ALogP 10.84, HBA 8, HBD 2, PSA 136.24, QED 0.04
Compound (SMILES): CC(C)(Oc1ccc(C(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ZYVJLSOPEYAJSE-OCEACIFDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 498.88, ALogP 6.27, HBA 8, HBD 1, PSA 157.53, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: GHQAAZGMNGYGJX-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.25, ALogP 2.84, HBA 2, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: ALDMYQMUDBRHHM-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 334.24, ALogP 2.62, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: SPGQOFTXSLYQMB-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.22, ALogP 3.17, HBA 2, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: PPPBMQQHAYCZLW-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.21, ALogP 3.31, HBA 2, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: KMTPLLVEMKVQMK-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 361.67, ALogP 3.82, HBA 2, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): COc1cccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1
InChIKey: VSHFJDFDEHUHMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIKey: FEZUJRMBAHUDQP-ZPGRZCPFSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 762.83, ALogP 4.37, HBA 9, HBD 5, PSA 197.13, QED 0.09
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: SZIZPKHQRQEYCR-ZPGRZCPFSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 762.83, ALogP 4.37, HBA 9, HBD 5, PSA 197.13, QED 0.09
Compound (SMILES): NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: ORQHCKNXGKDRRO-GSDHBNRESA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 535.69, ALogP 1.54, HBA 8, HBD 8, PSA 165.89, QED 0.12
Compound (SMILES): NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: NLKWIAJYCMNCSM-FDXDWZSASA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 834.08, ALogP 3.35, HBA 12, HBD 12, PSA 230.41, QED 0.03
Compound (SMILES): NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: RGYWSKGCSSSRTH-SHAHHZNSSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 983.27, ALogP 4.26, HBA 14, HBD 14, PSA 262.67, QED 0.03
Compound (SMILES): C[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: NWBRPVRZKPCMJF-CCDAEPRHSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 891.17, ALogP 3.33, HBA 13, HBD 13, PSA 242.44, QED 0.03
Compound (SMILES): NCCCC[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: WWYKTPCLWFOTES-RYICAFHUSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 948.27, ALogP 3.44, HBA 14, HBD 14, PSA 268.46, QED 0.03
Compound (SMILES): NCCCC[C@@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](CCCCN)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: QQPSAGHLNPEJAS-JSHGGYKJSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 913.27, ALogP 2.62, HBA 14, HBD 14, PSA 274.25, QED 0.03
Compound (SMILES): NCCCC[C@@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](CCCCN)NC[C@H](Cc1c[nH]c2ccccc12)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: WECZCZONCFRTLO-FQEQRRFLSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 936.3, ALogP 3.4, HBA 13, HBD 14, PSA 269.81, QED 0.03
Compound (SMILES): C[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: KQOYTJCYDREELC-WGTMLAFGSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1040.36
Compound (SMILES): C[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: WSONMTCNJYXQRC-WNEVREAVSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in luminescence after 48 hrs by duel luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1189.56
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1OCC(=O)O
InChIKey: XLTUMQNQEDLBKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 423.41, ALogP 5.18, HBA 5, HBD 1, PSA 68.65, QED 0.57
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(C)s2)ccc1OCC(=O)O
InChIKey: SUWATMZSZVNXEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.44, ALogP 5.49, HBA 5, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: KVTUZYTXXKDESB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.51, ALogP 7.87, HBA 5, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2)cc1
InChIKey: RHZADMSTYWTDRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.54, ALogP 5.84, HBA 6, HBD 1, PSA 77.88, QED 0.34
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: HIMYUCHIDOKJFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.58, ALogP 6.91, HBA 8, HBD 1, PSA 100, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: YUQDCYGNFHDRMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 575.57, ALogP 6.3, HBA 9, HBD 1, PSA 112.89, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: HVHUEJBEIAHANE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 601.6, ALogP 5.96, HBA 9, HBD 1, PSA 103.24, QED 0.24
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: UCRFXBCFBJJCRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.59, ALogP 5.35, HBA 10, HBD 1, PSA 116.13, QED 0.25
Compound (SMILES): Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: NJFWUSTXRVAUNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.43, ALogP 5.65, HBA 7, HBD 1, PSA 103.91, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: MFALURKNVUACQI-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 395.22, ALogP 4.18, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1Br)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: KKRQXRHZABSXFE-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.12, ALogP 3.93, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: SUBCAAGAAFTTDZ-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 345.21, ALogP 3.31, HBA 2, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: XIHUSPVOXMDIBU-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 361.67, ALogP 3.82, HBA 2, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: DGHJQOZATHYRCF-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 406.12, ALogP 3.93, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: IMFDBSZVYIBECJ-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 395.22, ALogP 4.18, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C
InChIKey: JASDXILVHIDXCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIKey: CASCIOQXOQWQCW-YDAXCOIMSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 772.86, ALogP 5.65, HBA 8, HBD 4, PSA 168.45, QED 0.09
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccccc2C)c2ccccc21
InChIKey: CIAPKHYZZNAGPA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.51, ALogP 5.53, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)Cc2ccccc2)c2ccccc21
InChIKey: WTWGVZWHPXIYDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 398.51, ALogP 5.15, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)OCc2ccccc2)c2ccccc21
InChIKey: SGMQSXYNZSKAJM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 414.51, ALogP 5.72, HBA 3, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIKey: RKNQSFIXDXLHEM-ISLYRVAYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.52, ALogP 5.62, HBA 2, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)ccc1OCC(=O)O
InChIKey: TUUHILVKSYAKDX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 465.96, ALogP 6.48, HBA 5, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Cc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2C)cc1
InChIKey: ZQQVIVSFEQIIMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.47, ALogP 4.78, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): COc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2C)cc1
InChIKey: RLAGLPPRVXODSQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.48, HBA 6, HBD 1, PSA 77.88, QED 0.6
Compound (SMILES): Cc1cc(OCc2nc(C)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O
InChIKey: HUVSXNPATVUAJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.89, ALogP 5.12, HBA 5, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): Cc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cccnc2)cc1
InChIKey: ZBWICHRTPIGAMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.53, ALogP 5.53, HBA 6, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): Cc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: FZWQQSPIFXVDBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.42, ALogP 5.05, HBA 8, HBD 1, PSA 116.8, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: WFRIQMIPJKSYEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.46, ALogP 5.66, HBA 8, HBD 1, PSA 113.14, QED 0.28
Compound (SMILES): COc1ncc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: FRMOAOHWBMJQKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.44, ALogP 5.06, HBA 9, HBD 1, PSA 126.03, QED 0.3
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: PAYXSLMAIACIHH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 469.94, ALogP 5.7, HBA 6, HBD 3, PSA 96.24, QED 0.3
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: BLNZQHQYULGYHK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 514.39, ALogP 5.81, HBA 6, HBD 3, PSA 96.24, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1
InChIKey: ZWQJXXDUCZISDN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.52, ALogP 5.36, HBA 6, HBD 3, PSA 96.24, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1
InChIKey: LYFNTXIHVLTXDA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.52, ALogP 5.06, HBA 7, HBD 3, PSA 105.47, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: VEMUHVNQAVHJTP-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 345.21, ALogP 3.31, HBA 2, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: AMJAPVGWRMDUBI-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 395.22, ALogP 4.18, HBA 2, HBD 3, PSA 86.63, QED 0.54