lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C(c2ccc(Nc3nc4ccccc4s3)cc2)n2ccnc2)cc1
InChIKey: NYJNZWIRNUIYTC-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.49, ALogP 5.87, HBA 5, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
InChIKey: SNFYYXUGUBUECJ-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 377.52, ALogP 5.66, HBA 6, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12
InChIKey: WEXWNRROBMKGAH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 418.44, ALogP 5.34, HBA 2, HBD 1, PSA 53.17, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: KDUNDZNBEDXXSV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.9, ALogP 5.86, HBA 2, HBD 1, PSA 53.17, QED 0.31
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: ZNMZVBFKVVRPET-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.91, ALogP 5.72, HBA 2, HBD 1, PSA 53.17, QED 0.32
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(C)cccc12
InChIKey: DZHPCZNEFCPOHM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 396.49, ALogP 5.37, HBA 2, HBD 1, PSA 53.17, QED 0.35
Compound (SMILES): CCN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GKTBQJJERJRNRG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 306.37, ALogP 3.5, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DGMZDFYKEDQPRK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PZUWUDNQJZKYRR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21
InChIKey: TVTJPMOFUPMWSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1
InChIKey: VQHLFUQPZRTKIV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.27, ALogP 3.63, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): N[C@@H](CO)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CO)ccc1C2=O
InChIKey: QEHQUPFKVXNRDD-PMACEKPBSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 554.56, ALogP -3.21, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KUSOVIFHNPOWCX-FTYNLOLUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1665.92
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BHGZSJBFLBMODY-MVPSLEAZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1623.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: YTVBYQFZJIVTAI-PGXDWVJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1176.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ONFRBJNNWKMBKB-PJXLCCQKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1290.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: QEQQXXIXIWJXHP-AXSCRYKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1387.66
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: GFLCJKRFGJHLJU-DNMWBBKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1502.74
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: IKPJWGNTDNCFPS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 497.53, ALogP 5.53, HBA 7, HBD 0, PSA 75.47, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PEGWVOKOYYAQEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 610.69, ALogP 5.63, HBA 9, HBD 0, PSA 87.94, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: KJIYUIPYOIACDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 594.69, ALogP 6.39, HBA 8, HBD 0, PSA 78.71, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCn1cncn1
InChIKey: TXXALIOZTNGKSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 592.63, ALogP 5.59, HBA 10, HBD 0, PSA 106.18, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: XFEYXKJPGONJJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 623.73, ALogP 5.54, HBA 9, HBD 0, PSA 81.95, QED 0.18
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4ccc(-c5cnc(Cc6ccccc6)n(C)c5=O)cc4F)c3cc2OC)CC1
InChIKey: BJLCYGZYAODRFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 637.76, ALogP 5.93, HBA 9, HBD 0, PSA 81.95, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCC(O)CC1
InChIKey: DPYBSRNXAWRENB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 624.71, ALogP 5.75, HBA 9, HBD 1, PSA 98.94, QED 0.19
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIKey: VFNQFMVWZBQRKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.5, ALogP 5.52, HBA 6, HBD 1, PSA 86.33, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4c(C)nc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIKey: LNXBIINVDNXZNZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 497.53, ALogP 5.83, HBA 6, HBD 1, PSA 86.33, QED 0.3
Compound (SMILES): CCOC(=O)C(Sc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1)C(=O)OCC
InChIKey: UQBINMGQFGILLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.47, ALogP 3.86, HBA 7, HBD 1, PSA 94.17, QED 0.33
Compound (SMILES): OCCCSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: LTHYUPQXCJFJKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 329.4, ALogP 3.75, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): OCCSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: VGTVABAAMSLUFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 315.37, ALogP 3.36, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): COC(=O)CCCSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: NKDFCEREBVARKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.44, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: XNQFDKTUCSPVLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.38, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12
InChIKey: QHJVWGMKHIFEDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.25, ALogP 2.81, HBA 7, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(N)scc12
InChIKey: DUMPTHUSCVBIAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.35, ALogP 3.22, HBA 7, HBD 1, PSA 87.21, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)c2c(N)scc12
InChIKey: HZPQPESULOVLEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.35, ALogP 2.11, HBA 9, HBD 1, PSA 130.35, QED 0.43
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC(C)=O)cc2)c(=O)c2c(N)scc12
InChIKey: HTSZYTQVIVQGMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.39, ALogP 2.13, HBA 9, HBD 1, PSA 113.51, QED 0.55
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(=O)c2c(N)scc12
InChIKey: OBLPMIOAEQMPMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 463.42, ALogP 2.43, HBA 10, HBD 1, PSA 130.58, QED 0.35
Compound (SMILES): COc1ccc(OC)c(C(O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1
InChIKey: OYQPVPVZRXYJSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.44, ALogP 3.07, HBA 7, HBD 2, PSA 84.53, QED 0.66
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC)cc4OC)c3N2)c1
InChIKey: PZVHPBTZNATPOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.46, ALogP 4.82, HBA 7, HBD 2, PSA 86.64, QED 0.53
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1cccs1
InChIKey: JCFIOQRTKLVPAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.41, ALogP 2.02, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(=O)c1c(C)nn2c3ccccc3n(CCN3CCOCC3)c12
InChIKey: JVMDCWMVTILFOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.13, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc(C)n2)cc1
InChIKey: CCDJHGPIVFNKLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.55, ALogP 4.81, HBA 5, HBD 0, PSA 37.83, QED 0.55
Compound (SMILES): CCOC(=O)C(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)c1ccccc1
InChIKey: BSULAJVIYMOMRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.96, ALogP 5.89, HBA 6, HBD 1, PSA 64.11, QED 0.22
Compound (SMILES): CCOC(=O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1ccccc1
InChIKey: DDDXEOMOJFWODT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.95, ALogP 5.82, HBA 7, HBD 1, PSA 77, QED 0.16
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: PGDAEUTURQTTPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.96, ALogP 5.64, HBA 7, HBD 1, PSA 77, QED 0.2
Compound (SMILES): CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: OTFCHVZCYDGYMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.51, ALogP 6.75, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: BILKPDKWPYENSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.54, ALogP 7.14, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: IXEWYTLXTLCWOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 529.54, ALogP 7, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: IHFQVFSRVQQXSC-RMKNXTFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 503.5, ALogP 7.16, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1
InChIKey: ADSIUFOUUHJJTI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.37, ALogP 4.22, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(C(c3cc4ccccc4o3)n3cncn3)cc2)cc1
InChIKey: UBVFOVYNDIFYBG-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.41, ALogP 5.33, HBA 4, HBD 0, PSA 43.85, QED 0.44
Compound (SMILES): C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
InChIKey: WGVPSTQRQHGEEP-QRWLVFNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.52, ALogP 4.78, HBA 6, HBD 1, PSA 45.98, QED 0.53
Compound (SMILES): CN1CCN(Cc2csc(N)c2C(=O)c2ccc(Cl)cc2)CC1
InChIKey: FBLJFWZLJFATLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 349.89, ALogP 2.96, HBA 5, HBD 1, PSA 49.57, QED 0.86
Compound (SMILES): CCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: MXSAEJWMDJFXPT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 375.26, ALogP 4.8, HBA 2, HBD 1, PSA 53.17, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: BVPNQJRWRXCTTC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 334.42, ALogP 4.28, HBA 2, HBD 1, PSA 53.17, QED 0.54
Compound (SMILES): CCCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: FRMGRRQBZLDLIU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): CCCCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: WMIDWXQKXRSMPP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 1, PSA 53.17, QED 0.5
Compound (SMILES): CCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: RWYHSPXABSBPHT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 403.31, ALogP 5.58, HBA 2, HBD 1, PSA 53.17, QED 0.43
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: LXGVFBXRKSCESU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccccc3)C(=O)C(=O)O)cc21
InChIKey: DHHXMGSLWWCWPF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: KAYAWKRNJYZZLR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.65, ALogP 4.51, HBA 7, HBD 2, PSA 118.18, QED 0.21
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WNIKBWSRQFAMIH-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 564.84, ALogP 4.45, HBA 3, HBD 1, PSA 88.12, QED 0.29
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WNIKBWSRQFAMIH-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 564.84, ALogP 4.45, HBA 3, HBD 1, PSA 88.12, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(N)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: CFZUQQDNJOFAHF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.54, ALogP 4.99, HBA 8, HBD 1, PSA 101.49, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)CN(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: HYTIIUMBEDDHGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.65, ALogP 4.71, HBA 9, HBD 1, PSA 107.81, QED 0.25
Compound (SMILES): CCC(=O)NC(c1ccccc1)c1ncc(-c2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)n1C
InChIKey: GXVVHBLXRQHBSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 568.61, ALogP 5.56, HBA 8, HBD 1, PSA 104.57, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)CCSC)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: UGUJTUUACHEEGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 614.7, ALogP 5.9, HBA 9, HBD 1, PSA 104.57, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)N(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: TWIHIHMDOCRFES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 583.62, ALogP 5.3, HBA 8, HBD 1, PSA 107.81, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(C)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ATTJPKDHHQLOJJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 624.71, ALogP 5.94, HBA 9, HBD 0, PSA 87.94, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MYPQPZOTEGVVQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 628.68, ALogP 5.77, HBA 9, HBD 0, PSA 87.94, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: BJPFHTCZRZBWRU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.51, ALogP 5.69, HBA 8, HBD 1, PSA 87.5, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5F)n(C)c4=O)cc3F)c2cc1OC
InChIKey: QZCOGTMXBBPDKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.5, ALogP 5.83, HBA 8, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): Cn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: QMSCAASWXAIQKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 359.43, ALogP 2.73, HBA 6, HBD 2, PSA 71.17, QED 0.66
Compound (SMILES): CC(Nc1cc(-c2[nH]c(SCC(O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: QUSYAENBUUNCFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.57, ALogP 4.9, HBA 6, HBD 4, PSA 94.06, QED 0.26
Compound (SMILES): OCC(O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)c2)[nH]1
InChIKey: MQAFJZMWVVZNFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 450.54, ALogP 4.34, HBA 6, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): CC(C)CNc1cc(-c2[nH]c(SCC(O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: RVZZLQRVFUNLHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.52, ALogP 3.79, HBA 6, HBD 4, PSA 94.06, QED 0.4
Compound (SMILES): CCNc1cc(-c2[nH]c(SCC(O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: IJVAKBFYTXULGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.47, ALogP 3.15, HBA 6, HBD 4, PSA 94.06, QED 0.44
Compound (SMILES): Nc1scc2c(C(=O)O)nn(-c3ccccc3)c(=O)c12
InChIKey: XOQUOBZQPFFOSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 287.3, ALogP 1.73, HBA 6, HBD 2, PSA 98.21, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c3csc(N)c3c2=O)cc1
InChIKey: URXQISGQPOMOOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.33, ALogP 1.74, HBA 7, HBD 2, PSA 107.44, QED 0.76
Compound (SMILES): CCN(CC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N
InChIKey: JELWCZRRFFPCEF-CAOOACKPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 0.43, HBA 11, HBD 2, PSA 153.49, QED 0.42
Compound (SMILES): COc1ccccc1N1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O
InChIKey: FQMWDRCMUXAHHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 0.52, HBA 5, HBD 1, PSA 92.94, QED 0.81
Compound (SMILES): CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1
InChIKey: FYTITWWUAXVSGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.47, ALogP 2.27, HBA 6, HBD 0, PSA 52.29, QED 0.84
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: ULFWWMHAYFTAHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 2.14, HBA 5, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: HVJBWTVMRIOTEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.97, ALogP 6.01, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)OCC
InChIKey: GJJDMFOJAUUPSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 436.02, ALogP 6.48, HBA 6, HBD 1, PSA 64.11, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: DLURBYNSENSGOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.96, ALogP 5.94, HBA 6, HBD 2, PSA 88, QED 0.18
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: ORXHKXASVGJXOO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 459.02, ALogP 6.42, HBA 7, HBD 1, PSA 77, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Oc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: UBZJCDDNXHNSNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 431.95, ALogP 5.99, HBA 6, HBD 1, PSA 85.2, QED 0.18
Compound (SMILES): CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: FMCJCDCQEHZHJC-WEVVVXLNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 529.54, ALogP 7.41, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCCCCc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: DNCAQTJFFOGJNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 505.52, ALogP 7.08, HBA 5, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): CCCCCc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: UGKWGYCMVMEFGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 531.55, ALogP 7.33, HBA 5, HBD 1, PSA 50.16, QED 0.31
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: MEQSBZUEHSGFIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 487.46, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): NCC(=O)NCC(=O)NO
InChIKey: NXTDAODSZSXXAY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 147.13, ALogP -2.43, HBA 4, HBD 4, PSA 104.45, QED 0.26
Compound (SMILES): Nc1scc(CN2CCN(C3CCCCC3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: PNTFMBLZDHRWEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 418.01, ALogP 4.67, HBA 5, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): Nc1scc(CN2CCN(c3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: WBVSHKCZLDSJBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 411.96, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.63
Compound (SMILES): Nc1scc(CN2CCN(Cc3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: VLUIIUMESZDQJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.99, ALogP 4.53, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1scc(CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: KYYXRPCNRQBMKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 429.95, ALogP 4.68, HBA 5, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): Nc1scc(CN2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: WTJJQPAIMDOFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 446.4, ALogP 5.19, HBA 5, HBD 1, PSA 49.57, QED 0.55
Compound (SMILES): CCCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: HMGZQGSHXOFHQE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 417.34, ALogP 5.97, HBA 2, HBD 1, PSA 53.17, QED 0.29
Compound (SMILES): CCCCN(CC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: JNCDNGYFZIAZJF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 417.34, ALogP 5.97, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): CCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: IKADQBVWALUMKR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.86, ALogP 4.93, HBA 2, HBD 1, PSA 53.17, QED 0.5
Compound (SMILES): CCCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: WCBAUBGDRHZDTL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 382.89, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.34
Compound (SMILES): CCCCN(CC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: XSCJREJFSJNICO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 382.89, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.44
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)CCC(=O)O)ccc21
InChIKey: UAUACFOAEMSSGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 516.6, ALogP 4.03, HBA 6, HBD 3, PSA 129.18, QED 0.27
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MTTOKWJETCFANC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 544.65, ALogP 4.51, HBA 7, HBD 2, PSA 118.18, QED 0.21
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccn1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RQOLDEOLODYRCM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.64, ALogP 3.91, HBA 8, HBD 2, PSA 131.07, QED 0.21
Compound (SMILES): c1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: KTDMTKZWKXFJHS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3cccs3)cc2)C1
InChIKey: KXFMAIULBLABNA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.37, ALogP 2.52, HBA 4, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN1CC(O)(c2ccc(-c3cccs3)cc2)OC2CCCCC21
InChIKey: MXIZKFJQVCWRGU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.47, ALogP 3.83, HBA 4, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: DUTNABYDBFVZOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.5, ALogP 5.83, HBA 8, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ONSZEUCTVQJHOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 629.66, ALogP 5.92, HBA 10, HBD 1, PSA 99.97, QED 0.18
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5cccc(F)c5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: DRSPEQIWHFQYLU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.5, ALogP 5.83, HBA 8, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: WKDSRSWTJRXFHC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.51, ALogP 6.71, HBA 8, HBD 1, PSA 87.5, QED 0.22
Compound (SMILES): COc1cc2nccc(Oc3ccc4cc(NC(=O)Cc5ccccc5)ccc4c3)c2cc1OC
InChIKey: DGLTXEQNNUCPHH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.52, ALogP 6.38, HBA 5, HBD 1, PSA 69.68, QED 0.3
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC
InChIKey: KOSDHWQYVDNUML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated KDR by HTRF assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 467.5, ALogP 6.23, HBA 6, HBD 0, PSA 66.36, QED 0.28
Compound (SMILES): CNc1cc(-c2[nH]c(SCC(O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: YBUVIQHAACPGDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.44, ALogP 2.76, HBA 6, HBD 4, PSA 94.06, QED 0.48
Compound (SMILES): CC(C)C(C)Nc1cc(-c2[nH]c(SCC(O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: REHAUQAQYJALOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.55, ALogP 4.18, HBA 6, HBD 4, PSA 94.06, QED 0.38
Compound (SMILES): CCC(C)Nc1cc(-c2[nH]c(SCC(O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: GMZIOTLCLOPOAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.52, ALogP 3.93, HBA 6, HBD 4, PSA 94.06, QED 0.39
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c(SCC(O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: TZUIGVDFKLFBTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.5, ALogP 3.54, HBA 6, HBD 4, PSA 94.06, QED 0.43
Compound (SMILES): OCC(O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: HQVRTEVEFWPWCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.53, ALogP 3.31, HBA 7, HBD 4, PSA 103.29, QED 0.4