lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCN(C[C@H]1NCCc2ccccc21)[C@H]1CCCc2cccnc21
InChIKey: UFBUAAGSLDNFTI-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.54, ALogP 3.39, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-VXKWHMMOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@@H]1NCCc2ccccc21)[C@H]1CCCc2cccnc21
InChIKey: UFBUAAGSLDNFTI-VXKWHMMOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.54, ALogP 3.39, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@@H]1CCc2ccccc2N1)[C@H]1CCCc2cccnc21
InChIKey: KRKPKZOTZGHYAF-UNMCSNQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.54, ALogP 3.93, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): NCCCCN(C[C@H]1CCc2ccccc2N1)[C@H]1CCCc2cccnc21
InChIKey: KRKPKZOTZGHYAF-IRLDBZIGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.54, ALogP 3.93, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): CN(C)CCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: KQLCACFTEAVADT-RPWUZVMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.59, ALogP 3.82, HBA 4, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): CC(C)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: BDYAGFDVEYDCAS-RPBOFIJWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.62, ALogP 4.25, HBA 4, HBD 2, PSA 40.19, QED 0.61
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
InChIKey: DBUIDMKLHBXFJG-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): CC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WUOLIJZZXQWJCP-RPWUZVMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.57, ALogP 3.39, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): NC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VETWTFKXJFDZKC-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.56, ALogP 2.92, HBA 4, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CN(C)C(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: UBJIKKSURAYJIB-RPWUZVMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.62, ALogP 3.53, HBA 4, HBD 2, PSA 60.5, QED 0.62
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1ccccn1)[C@H]1CCCc2cccnc21
InChIKey: HJLXLTVQHZGORL-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 455.65, ALogP 4.52, HBA 5, HBD 1, PSA 58.28, QED 0.48
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cccnc1)[C@H]1CCCc2cccnc21
InChIKey: KWHOMQOPKZXAAF-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.65, ALogP 4.52, HBA 5, HBD 1, PSA 58.28, QED 0.48
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1ccncc1)[C@H]1CCCc2cccnc21
InChIKey: BGWQKCHJKBRVRX-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 455.65, ALogP 4.52, HBA 5, HBD 1, PSA 58.28, QED 0.48
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cocn1)[C@H]1CCCc2cccnc21
InChIKey: HTNXALKBALBHKV-FTJBHMTQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.61, ALogP 4.12, HBA 6, HBD 1, PSA 71.42, QED 0.5
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1CC(=O)N1CCOCC1)[C@H]1CCCc2cccnc21
InChIKey: CSBQEOIXCUQRGT-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 491.68, ALogP 2.79, HBA 6, HBD 1, PSA 74.93, QED 0.54
Compound (SMILES): CN1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
InChIKey: IJNWUQIMILTCRR-PKTZIBPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.56, ALogP 3.56, HBA 4, HBD 1, PSA 45.39, QED 0.75
Compound (SMILES): CC(C)N1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
InChIKey: XGDFDKUAACCDGW-RPBOFIJWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.62, ALogP 4.34, HBA 4, HBD 1, PSA 45.39, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)nc(=O)[nH]c1C
InChIKey: ZQKLNEFLIOTAGO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 248.24, ALogP 1.52, HBA 5, HBD 1, PSA 85.19, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccco1
InChIKey: WNBIJHNXJZGCPI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 292.29, ALogP 1.73, HBA 5, HBD 1, PSA 88.85, QED 0.86
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)NC(=O)N1
InChIKey: CFIZGPJSMSHXKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 264.28, ALogP 1.86, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccoc1
InChIKey: SIZWONWQKYPPIS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.32, ALogP 1.64, HBA 4, HBD 2, PSA 63.5, QED 0.64
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)NC(=S)N1
InChIKey: AJNKNVIGXIGFIM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 194.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 280.35, ALogP 2.02, HBA 4, HBD 2, PSA 63.5, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccoc1
InChIKey: GEWGUAGVMNICLN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 4259 nM (pChEMBL 5.369999885559082)
Descriptors: MW 264.28, ALogP 1.81, HBA 4, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=O)N1
InChIKey: OADIHGNGEIAUSB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 280.35, ALogP 2.33, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=S)N1
InChIKey: REEXDCPBIWAQPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 296.42, ALogP 2.49, HBA 4, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccsc1
InChIKey: MVAAXPYHBZYQLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 2968 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.35, ALogP 2.28, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCCOC(=O)C1=C(C)NC(=O)NC1c1ccco1
InChIKey: VJCDLNVLLFWRIX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 206.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 264.28, ALogP 1.86, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(CC)NC(=O)NC1c1ccco1
InChIKey: DVDAAXSDAYBBQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 714.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.28, ALogP 1.86, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccco2)NC(=O)N1
InChIKey: WRHHNUZCUZVWLY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 256.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 278.31, ALogP 2.25, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=S)N1
InChIKey: HZXJNCWJQXMVSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.35, ALogP 2.02, HBA 4, HBD 2, PSA 63.5, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccco1
InChIKey: NLOIYSXIGNVYER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 6544 nM (pChEMBL 5.179999828338623)
Descriptors: MW 264.28, ALogP 1.81, HBA 4, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=O)N1C
InChIKey: MRDSPCILMPBNJU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 278.31, ALogP 2.2, HBA 4, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(-c3cnc(N)c(OCc4c(Cl)ccc(F)c4Cl)c3)ccc12
InChIKey: DXQPHTVBISVXGR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN845 cells after 1 hr by western blotting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 501.39, ALogP 5.27, HBA 5, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1ccc(-c3cnc(N)c(OCc4c(Cl)ccc(F)c4Cl)c3)cc12
InChIKey: BHAPGOUPQLWNMP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN845 cells after 1 hr by western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.39, ALogP 5.27, HBA 5, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): C[C@@H](Oc1nc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: USZCHXCWTFDLQZ-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN845 cells after 1 hr by western blotting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.4, ALogP 5.23, HBA 6, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): C[C@@H](Oc1nc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VSCMVODYCSPQLT-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN845 cells after 1 hr by western blotting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.4, ALogP 5.23, HBA 6, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: PIRWRQQYRXWTII-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK phosphorylation (unknown origin) expressed in human karpas 299 cells after 90 mins by Sandwich-ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 515.42, ALogP 5.83, HBA 5, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: YTLZVJCWUQHCKJ-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN845 cells after 1 hr by western blotting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.42, ALogP 5.83, HBA 5, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.[Cl-]
InChIKey: ZSGZQHYZDZXDIB-SRKDYXTISA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 737.99, ALogP 3.94, HBA 9, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: JSWAHIRMDAVBBM-XMUWYNGYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 711.98, ALogP 3.9, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cccc(Cl)c3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: CGEILMLXOIFLJI-QAXFSNFDSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 728.43, ALogP 4.41, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: VQJFXWKYEHXTFQ-RDPWGNTKSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 728.43, ALogP 4.41, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1cccc(OC(F)(F)F)c1
InChIKey: GDVALGPARCXXIX-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.5, ALogP 6.96, HBA 5, HBD 2, PSA 76.14, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccccc1OC(F)(F)F
InChIKey: WFXVAJTZTFPXIB-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.5, ALogP 6.96, HBA 5, HBD 2, PSA 76.14, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)c(F)c1
InChIKey: XYIYXHLPGJGHQW-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.49, ALogP 7.1, HBA 5, HBD 2, PSA 76.14, QED 0.27
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(C#N)cc1
InChIKey: LKRZBVIVDZNQRA-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 433.52, ALogP 5.94, HBA 5, HBD 2, PSA 90.7, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(N2CCOCC2)cc1
InChIKey: KLCRFJXCFRYQNR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.61, ALogP 5.9, HBA 6, HBD 2, PSA 79.38, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(F)cc1
InChIKey: XUEUXHGLEZXEKK-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 426.5, ALogP 6.2, HBA 4, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccc(C(=O)Nc4c(C)cccc4C)cc3)ncc2C)cc1
InChIKey: YHGOSNBYHDITLV-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.53, ALogP 6.37, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccccc1
InChIKey: FMLHKAPHBJGWDQ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 408.51, ALogP 6.06, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccncc1
InChIKey: JJVPSWKDHGPFEL-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 409.49, ALogP 5.46, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): c1nc(Nc2ccc3c(c2)OCO3)c2oc3cc(-c4ccc5c(c4)OCO5)cnc3c2n1
InChIKey: NBOUXBZDSSMIHY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 4.64, HBA 9, HBD 1, PSA 100.76, QED 0.44
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3cccc(Cl)c3)cnc12
InChIKey: HVFHRTRYKXOGOE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.72, ALogP 3.67, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)c(Cl)c3)cnc12
InChIKey: ISLHTOJVXQNZQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)cc3Cl)cnc12
InChIKey: DXMSZKBTTLFUPL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc4c(c3)OCO4)cnc12
InChIKey: HQULADLZWVATRC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 306.28, ALogP 2.75, HBA 7, HBD 1, PSA 96.29, QED 0.58
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: RCEZSTMDQFZIQS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 4.91, HBA 7, HBD 1, PSA 82.3, QED 0.47
Compound (SMILES): Cc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: SKAAMSMOOGBGIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.41, ALogP 5.22, HBA 7, HBD 1, PSA 82.3, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: DROUVFVCGSNJQT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.41, ALogP 4.92, HBA 8, HBD 1, PSA 91.53, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1OC
InChIKey: WDFPDVICWVNEAB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.43, ALogP 4.93, HBA 9, HBD 1, PSA 100.76, QED 0.41
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC
InChIKey: KNCRTKWVNDTSAA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 4.94, HBA 10, HBD 1, PSA 109.99, QED 0.36
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: JHNUAHPNYBPKRQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.27, ALogP 6.22, HBA 7, HBD 1, PSA 82.3, QED 0.35
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: QUIXAKZSDUMLNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.82, ALogP 5.56, HBA 7, HBD 1, PSA 82.3, QED 0.41
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: FQHACLIKJJSGQC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.81, ALogP 5.7, HBA 7, HBD 1, PSA 82.3, QED 0.39
Compound (SMILES): Nc1ncnc2c1oc1cccnc12
InChIKey: ACPUEMDAPYRCHV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.17, ALogP 1.35, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: AUPCTUFJWYEZTB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: NCAXFOHPMLHMAP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.52, HBA 6, HBD 1, PSA 73.07, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1OC
InChIKey: HEUUYJGXZVWZFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1
InChIKey: RWISUCICAIBEFF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1OC
InChIKey: GGNAPQLKQZZUNJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.35, ALogP 3.54, HBA 8, HBD 1, PSA 91.53, QED 0.58
Compound (SMILES): c1cnc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: RNAVFSSNSIBHIH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.24, HBA 7, HBD 1, PSA 82.3, QED 0.61
Compound (SMILES): C1=COc2cc(Nc3ncnc4c3oc3cccnc34)ccc2O1
InChIKey: JUTFSJNEJZYLHX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.29, ALogP 3.76, HBA 7, HBD 1, PSA 82.3, QED 0.6
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cccnc23)cc1Cl
InChIKey: FUCHWFROPUIOES-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.71, ALogP 4.31, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1oc1cccnc12
InChIKey: HQVVJCYENIUQMC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.16, ALogP 4.42, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccccc3)cnc12
InChIKey: AXBFBUSUZLPFJR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 262.27, ALogP 3.02, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: SCYSWVLGXZGAAO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 276.3, ALogP 3.33, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: PAVSAONPGZLBHL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.03, HBA 6, HBD 1, PSA 87.06, QED 0.61
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: HMYLFIYGKYYTDX-AIZXKDSTSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 728.43, ALogP 4.41, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3c(Cl)cccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: LUTBTJDALGRTQX-XMUWYNGYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 728.43, ALogP 4.41, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3ccc(OC)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: OBUNQGWPHHISNJ-GAHOZNGTSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 724.01, ALogP 3.76, HBA 9, HBD 3, PSA 108.58, QED 0.12
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3ccc(C(C)(F)F)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: UTUNDBGCHTXPAT-GAHOZNGTSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 758.02, ALogP 4.87, HBA 8, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: JPSWRULQKIRWQG-XZSOOZFNSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 724.01, ALogP 3.76, HBA 9, HBD 3, PSA 108.58, QED 0.12
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: XRSVCWJAWJYCAP-AIZXKDSTSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 761.98, ALogP 4.78, HBA 8, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: LSVRDZPCAFVSJX-RDPWGNTKSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 693.99, ALogP 3.76, HBA 8, HBD 3, PSA 99.35, QED 0.14
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: PGZPQCPMKROZAS-QAXFSNFDSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 711.98, ALogP 3.9, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: OMJXGLRZSFKQRT-RDPWGNTKSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 711.98, ALogP 3.9, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
InChIKey: OFIZNUYWSYLNGV-AIZXKDSTSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 after 3 hrs by ELISA
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 711.98, ALogP 3.9, HBA 8, HBD 3, PSA 99.35, QED 0.13
Compound (SMILES): Fc1cccc(-c2ccc(/C=C/[C@@H]3[C@H]4CCCC[C@@H]4CC34OCCO4)nc2)c1
InChIKey: FKPBKMQBQYRGKR-VIOVRGNESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.48, ALogP 5.47, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Fc1cccc(-c2ccc(/C=C/[C@H]3[C@H]4CCCC[C@H]4CC34OCCO4)nc2)c1
InChIKey: FKPBKMQBQYRGKR-KEPSYRITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.48, ALogP 5.47, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): OC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: RGSFRNAPJDYGIT-LYZFUYFCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.44, ALogP 5.09, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): Fc1cccc(-c2ccc(/C=C/[C@H]3C(OCc4ccccc4)C[C@@H]4CCCC[C@@H]43)nc2)c1
InChIKey: HIWKHJYUCITHRK-ACMSVAIGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.56, ALogP 7.31, HBA 2, HBD 0, PSA 22.12, QED 0.41
Compound (SMILES): CS(=O)(=O)OC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: WJCRFDMJISZXHA-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.53, ALogP 5.07, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): CN(C)C(=S)OC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: UFLKWWJBZJDAKK-DKBLXCOBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.59, ALogP 5.96, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): COC(=O)NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: PHYPONOKTIBSMQ-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.49, ALogP 5.45, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: YWAXIFNZJFPBCF-GIIKCGSTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.57, ALogP 6.62, HBA 3, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): CC(=O)NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: FPNKXRVENVIZHG-HMWKPFPJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.49, ALogP 5.23, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CN(C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1)S(C)(=O)=O
InChIKey: BRSCNTKXIWSLQX-DKBLXCOBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.57, ALogP 4.99, HBA 3, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): O=C1NCC2(C[C@@H]3CCCC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1
InChIKey: YFICELBHPPRCPC-XLRSUNBXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.47, ALogP 5.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COC1(C)C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: WDDAUXZTXKAGOH-DKBLXCOBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.49, ALogP 6.13, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): O=C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: QKZZGHKUUSIDBB-YZQOYHPDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.42, ALogP 5.3, HBA 2, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): COC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: VQEVVFAFQHQQFY-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.47, ALogP 5.74, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): CC(=O)OC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: MOWYCFGPSCEBJA-HMWKPFPJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.48, ALogP 5.66, HBA 3, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)OC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: FBNWORMIJHFKSO-IDOZTNLVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 456.56, ALogP 7.34, HBA 3, HBD 1, PSA 51.22, QED 0.44