lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)n1
InChIKey: IEANVAFYLZJSPC-NSCUHMNNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.45, ALogP 5.47, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: MTJYJBYKMIGLMS-NSCUHMNNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.45, ALogP 5.47, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1
InChIKey: MYAGOYYEDQFEPL-DUXPYHPUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.43, ALogP 4.4, HBA 4, HBD 1, PSA 62.52, QED 0.3
Compound (SMILES): O=C(NC/C=C/C[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: HGHZRWWRCHMWQC-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.43, ALogP 5.18, HBA 4, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: UCNUZCBZAAKMDU-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 442.56, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: UUYDEYACQFNFMI-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.59, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: JTJUCUMXKUPFBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: RJAHNHBPWHWZAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 510.47, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: YPXXSRYKHFAWBF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 460.58, ALogP 3.06, HBA 6, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: TUZMIWVHPWQEBK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.6, ALogP 3.57, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): CC(=O)OC(CCNC(=O)c1ccc(-c2ccccn2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: KSTDXOPMADKXRO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 541.48, ALogP 4.93, HBA 6, HBD 1, PSA 74.77, QED 0.39
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZQBFPGSJRSEUAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: RUZJOGYMPJWMOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.47, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: DFRZQKVBIWCZAV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.6, ALogP 3.57, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): O=C(NC[C@H]1C[C@@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: KRMPDMJUDCQCAJ-FGZHOGPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 495.45, ALogP 5.24, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(NC[C@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: KRMPDMJUDCQCAJ-YADHBBJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 495.45, ALogP 5.24, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1S(=O)(=O)O
InChIKey: XFYDZMMMXYAZLT-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5 receptor expressed in BHK cells
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 195.2, ALogP -1.33, HBA 4, HBD 3, PSA 117.69, QED 0.48
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@H]1S(=O)(=O)O
InChIKey: XFYDZMMMXYAZLT-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5 receptor expressed in BHK cells
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 195.2, ALogP -1.33, HBA 4, HBD 3, PSA 117.69, QED 0.48
Compound (SMILES): N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIKey: VBOQYPQEPHKASR-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Displacement of [3H]quisqualate from mGluR1 receptor expressed in BHK cells
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 183.19, ALogP -1.32, HBA 4, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C1=C2C[N+]3(Cc4ccc5ccccc5c4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccc%10ccccc%10c9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: NPZKVFNHJRDGHI-SQHUXFNASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 869.17, ALogP 10.37, HBA 4, HBD 0, PSA 24.94, QED 0.13
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: RXBAZUHMGOEBGO-CLFYSBASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1
InChIKey: ZJLSMLDOCGOURY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 >= 1140 nM (pChEMBL 5.942999839782715)
Descriptors: MW 461.83, ALogP 5.53, HBA 5, HBD 3, PSA 91.93, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(Nc2nc3cc(Oc4ccncc4)ccc3[nH]2)ccc1Cl
InChIKey: NWABOGDQPNUAEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 3896 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.78, ALogP 6.17, HBA 4, HBD 2, PSA 62.83, QED 0.43
Compound (SMILES): COc1cc2ncnc(Oc3ccc4[nH]c(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC
InChIKey: DEYZENHJMHXQGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.88, ALogP 5.71, HBA 7, HBD 2, PSA 94.18, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(Nc2nc3cc(Oc4ccnc5[nH]ccc45)ccc3[nH]2)ccc1Cl
InChIKey: PKKYJYFGTICOFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.82, ALogP 6.65, HBA 4, HBD 3, PSA 78.62, QED 0.29
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1
InChIKey: IAEHNTOVVLQNQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 506.01, ALogP 4.25, HBA 7, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(F)(F)F)c(OCCN(C)C)c4)nc3c2)ccn1
InChIKey: ZKSUUBLMUIKQJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 514.51, ALogP 4.81, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(F)(F)F)c(OC[C@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: CNFXCXPJZGOMBX-QGZVFWFLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 540.55, ALogP 5.35, HBA 7, HBD 3, PSA 104.4, QED 0.28
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(F)(F)C(F)(F)F)c(OC[C@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: DZPFHDSAWGBFFX-QGZVFWFLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 590.55, ALogP 5.98, HBA 7, HBD 3, PSA 104.4, QED 0.21
Compound (SMILES): CN1CCC[C@@H]1COc1cc(Nc2nc3cc(Oc4ccnc5ccccc45)ccc3[nH]2)ccc1C(F)(F)F
InChIKey: WATHVYRKWVIPDZ-LJQANCHMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 533.55, ALogP 7.14, HBA 6, HBD 2, PSA 75.3, QED 0.23
Compound (SMILES): CN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6ccccc56)ccc4[nH]3)ccc2Cl)CC1
InChIKey: NVFBMDKKXKOASI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.02, ALogP 6.05, HBA 6, HBD 2, PSA 69.31, QED 0.3
Compound (SMILES): COc1cc2nccc(Oc3ccc4[nH]c(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)nc4c3)c2cc1OC
InChIKey: GZXULZRBYRVYLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 559.07, ALogP 6.07, HBA 8, HBD 2, PSA 87.77, QED 0.24
Compound (SMILES): CN1CCN(Cc2cc(Nc3nc4cc(Oc5ncnc6[nH]ccc56)ccc4[nH]3)ccc2Cl)CC1
InChIKey: LHXBUGCZCPLCBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 488.98, ALogP 4.77, HBA 7, HBD 3, PSA 97.99, QED 0.32
Compound (SMILES): CN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6[nH]ccc56)ccc4[nH]3)ccc2Cl)CC1
InChIKey: GXVPRRQXIWVLPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 488, ALogP 5.38, HBA 6, HBD 3, PSA 85.1, QED 0.3
Compound (SMILES): CNc1nccc(Oc2ccc3[nH]c(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)n1
InChIKey: WNVCGTBXTUKEAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.99, ALogP 4.33, HBA 8, HBD 3, PSA 94.23, QED 0.36
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(CN4CCN(C)CC4)c2)n3C)ccn1
InChIKey: WGONGMOZFNXPIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.04, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1
InChIKey: QLGYPFBXPCFQHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.99, ALogP 4.52, HBA 8, HBD 2, PSA 95.76, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCCN(C)C)c4)nc3c2)ccn1
InChIKey: HYVFNIQDPPNFIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.94, ALogP 4.71, HBA 8, HBD 2, PSA 101.75, QED 0.35
Compound (SMILES): CCN(CC)CCOc1cc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)ccc1Cl
InChIKey: PPIHIEHMPATSBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.99, ALogP 5.49, HBA 8, HBD 2, PSA 101.75, QED 0.27
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCOCC5)c4)nc3c2)ccn1
InChIKey: IZZRHCWIFSXPGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 493.95, ALogP 4.6, HBA 8, HBD 2, PSA 101.75, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC5CCNCC5)c4)nc3c2)ccn1
InChIKey: BTZADJMCMGCPTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 507.98, ALogP 5.15, HBA 8, HBD 3, PSA 110.54, QED 0.3
Compound (SMILES): CN1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl
InChIKey: PPPJFYDGNJWIOT-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.95, ALogP 4.98, HBA 8, HBD 2, PSA 115.74, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCCN6C)c5)nc4c3)c2cc1OC
InChIKey: LKRNZKIENIKMKS-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 562.03, ALogP 6.45, HBA 10, HBD 1, PSA 104, QED 0.22
Compound (SMILES): COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCCN6C)c5)nc4c3)c2cc1OC
InChIKey: NRUKDYLILMOFJD-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.04, ALogP 7.06, HBA 9, HBD 1, PSA 91.11, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)nc4c3)c2cc1OC
InChIKey: OGLAJZUWRJDROE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 560.05, ALogP 6.33, HBA 9, HBD 1, PSA 85.12, QED 0.23
Compound (SMILES): CN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6ccccc56)ccc4o3)ccc2Cl)CC1
InChIKey: HNIQXZXCYMQABS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500, ALogP 6.31, HBA 7, HBD 1, PSA 66.66, QED 0.29
Compound (SMILES): CNc1nccc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)n1
InChIKey: INTAKWINMAJSDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.97, ALogP 4.6, HBA 9, HBD 2, PSA 91.58, QED 0.39
Compound (SMILES): CNc1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ncn1
InChIKey: FKHQZLPZYPUSEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.97, ALogP 4.6, HBA 9, HBD 2, PSA 91.58, QED 0.39
Compound (SMILES): CN1CCC[C@@H]1COc1cc(Nc2nc3cc(Oc4ccnc5[nH]ccc45)ccc3o2)ccc1Cl
InChIKey: BIJITFOSDDPLRR-QGZVFWFLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.96, ALogP 6.37, HBA 7, HBD 2, PSA 88.44, QED 0.27
Compound (SMILES): CN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6[nH]ccc56)ccc4o3)ccc2Cl)CC1
InChIKey: YCFIPAIIPRUSQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.98, ALogP 5.64, HBA 7, HBD 2, PSA 82.45, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2cc(F)c3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: QLSXSSVKJHMGDQ-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 525.97, ALogP 5.38, HBA 8, HBD 2, PSA 101.75, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2cc(Cl)c3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1
InChIKey: ABWJVVCPMHFSTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 541.44, ALogP 5.17, HBA 8, HBD 2, PSA 95.76, QED 0.33
Compound (SMILES): CN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6ccccc56)cc(Cl)c4o3)ccc2Cl)CC1
InChIKey: JPWMAVZTWDLRIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.45, ALogP 6.97, HBA 7, HBD 1, PSA 66.66, QED 0.25
Compound (SMILES): N#Cc1cnc2c(F)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GRPUCYCKBBWGEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.81, ALogP 5.12, HBA 5, HBD 3, PSA 89.42, QED 0.42
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: SKFFXBWGYMDLSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.72, ALogP 5.74, HBA 5, HBD 3, PSA 89.42, QED 0.35
Compound (SMILES): N#Cc1cnc2c(C(F)(F)F)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VNDJQGZFTOLUSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.82, ALogP 6, HBA 5, HBD 3, PSA 89.42, QED 0.32
Compound (SMILES): COc1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12
InChIKey: KPQYADFSXWRWHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.85, ALogP 4.99, HBA 6, HBD 3, PSA 98.65, QED 0.4
Compound (SMILES): C[S+]([O-])c1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12
InChIKey: VISPUVFNHYLBPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.92, ALogP 4.72, HBA 6, HBD 3, PSA 112.48, QED 0.36
Compound (SMILES): O=C(OCC[18F])C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: RXBAZUHMGOEBGO-LIOZXAKYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT transfected in human HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12
InChIKey: QCSDGVKAAVVIBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.9, ALogP 4.68, HBA 6, HBD 3, PSA 109.73, QED 0.38
Compound (SMILES): CC(=O)c1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12
InChIKey: FYBDFTOKGKWXLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.86, ALogP 5.18, HBA 6, HBD 3, PSA 106.49, QED 0.36
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VERMEYXVPILBCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.29, ALogP 6.3, HBA 5, HBD 2, PSA 73.63, QED 0.38
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cccc[n+]3[O-])cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ORVPEVIDEJOHIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.29, ALogP 5.54, HBA 5, HBD 2, PSA 87.68, QED 0.31
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KEZDJRADZYWSSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.71, ALogP 5.14, HBA 6, HBD 3, PSA 102.31, QED 0.37
Compound (SMILES): CN(C)CCCn1cc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
InChIKey: RUCXDAGQSXXFMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 557.86, ALogP 5.56, HBA 8, HBD 2, PSA 94.69, QED 0.28
Compound (SMILES): CCCc1[nH]cnc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: NGCNZPVYWSEEJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.35, ALogP 6.58, HBA 5, HBD 3, PSA 89.42, QED 0.28
Compound (SMILES): Cn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: GTXFFNURYUQKEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1
InChIKey: LNFJZMYMJHIQPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.56, ALogP 4.6, HBA 6, HBD 0, PSA 42.24, QED 0.37
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc(-c4cn5ccccc5n4)cc3)CC2)c1Cl
InChIKey: UKWKGPXTOBMYJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.43, ALogP 5.9, HBA 5, HBD 0, PSA 33.01, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4cc(C)ccc4n3)cc2)CC1
InChIKey: KAURFNYKOIEFHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.59, ALogP 4.91, HBA 6, HBD 0, PSA 42.24, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccc(C)cc4n3)cc2)CC1
InChIKey: NTRYGIZSQHIHMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.59, ALogP 4.91, HBA 6, HBD 0, PSA 42.24, QED 0.35
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)nc2c1
InChIKey: MJAKYGLXMJNUID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 495.45, ALogP 6.21, HBA 5, HBD 0, PSA 33.01, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4cccc(C)c4n3)cc2)CC1
InChIKey: WMZWVTIIHJJKKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.59, ALogP 4.91, HBA 6, HBD 0, PSA 42.24, QED 0.35
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)nc12
InChIKey: ZCOCXUHOOHHYHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.45, ALogP 6.21, HBA 5, HBD 0, PSA 33.01, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1
InChIKey: LUUKEDLOUSMCGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 456.59, ALogP 4.99, HBA 6, HBD 0, PSA 42.24, QED 0.33
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc(-c4cn5ccccc5n4)cc3)CC2)c1Cl
InChIKey: LCQHZYPIAQQJES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 495.45, ALogP 6.29, HBA 5, HBD 0, PSA 33.01, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(-c3cn4cc(C)ccc4n3)cc2)CC1
InChIKey: BSWBATABCUZHGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.62, ALogP 5.3, HBA 6, HBD 0, PSA 42.24, QED 0.31
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)cn2c1
InChIKey: YYWNRQZCPIMCAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 509.48, ALogP 6.6, HBA 5, HBD 0, PSA 33.01, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(-c3cn4ccc(C)cc4n3)cc2)CC1
InChIKey: PPTCFBYLQJKXAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.62, ALogP 5.3, HBA 6, HBD 0, PSA 42.24, QED 0.31
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)nc2c1
InChIKey: JCVCZONIULCFAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.48, ALogP 6.6, HBA 5, HBD 0, PSA 33.01, QED 0.25
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2cccnc2)c(F)c1
InChIKey: URZMJARQWGKHCG-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.33, ALogP 2.5, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(CO)nc2)c(F)c1
InChIKey: WOCKQPIYHQRKEQ-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.36, ALogP 2, HBA 7, HBD 1, PSA 93.37, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(-c3cn4cccc(C)c4n3)cc2)CC1
InChIKey: DZWGDUHDXDFOQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.62, ALogP 5.3, HBA 6, HBD 0, PSA 42.24, QED 0.31
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)nc12
InChIKey: FBEPBNQZIQSTRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 509.48, ALogP 6.6, HBA 5, HBD 0, PSA 33.01, QED 0.25
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: OPZCLJWDQNPUHB-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.43, ALogP 2.58, HBA 9, HBD 0, PSA 108.03, QED 0.4
Compound (SMILES): Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)cn1
InChIKey: CKVMUGZRWPZHCY-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.46, ALogP 2.89, HBA 9, HBD 0, PSA 108.03, QED 0.39
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: ITMSPKNBOCNPGW-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.46, ALogP 2.89, HBA 9, HBD 0, PSA 108.03, QED 0.39
Compound (SMILES): Cc1cnc(C)n1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: SLBLVSSPDCNCSA-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.48, ALogP 3.2, HBA 9, HBD 0, PSA 108.03, QED 0.38
Compound (SMILES): NC(=O)CNCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: UZDHMFDYNZICFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.32, ALogP 1.98, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): NC(=O)CNCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: OIWXOGDFIRHEKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.78, ALogP 2.49, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): NC(=O)CNCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RHNXUKDDIOAEGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 315.33, ALogP 1.75, HBA 5, HBD 2, PSA 107.49, QED 0.57
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): C[C@@H](NCc1ccc(OCc2cccc(Cl)c2)cc1)C(N)=O
InChIKey: JFADNUHMEURSIM-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.8, ALogP 2.88, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2ccccc2)cc1
InChIKey: JMIJOQDPXHRPOI-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.36, ALogP 1.2, HBA 4, HBD 3, PSA 84.58, QED 0.68
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: UTIKAYGNKRMHTP-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.35, ALogP 1.34, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: WYDCYPPIJUASJE-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 334.8, ALogP 1.85, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: WYDCYPPIJUASJE-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.8, ALogP 1.85, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): NC(=O)[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)c1ccccc1
InChIKey: HCSMEIBTXUDXFF-NRFANRHFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 3.72, HBA 3, HBD 2, PSA 64.35, QED 0.64
Compound (SMILES): C[C@@H](C(N)=O)N1CCc2cc(OCc3cccc(F)c3)ccc2C1
InChIKey: DGSOEQBFSBHRJZ-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.39, ALogP 2.64, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): C[C@H](C(N)=O)N1CCc2cc(OCc3cccc(F)c3)ccc2C1
InChIKey: DGSOEQBFSBHRJZ-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.39, ALogP 2.64, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): O=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIKey: YVWNDABPZGGQFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.68, ALogP 3.65, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: IQHOGIMNAWJGAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.83, ALogP 3.51, HBA 3, HBD 2, PSA 93.02, QED 0.73
Compound (SMILES): CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC(C)(C)C1
InChIKey: OSQARHVGUZHHGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.45, ALogP 6.36, HBA 5, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(NCc2ccccc2)n1
InChIKey: OPXXZGPYCSWTPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.53, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(O)cc2)n1
InChIKey: OZHJZVONMLIEPV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1
InChIKey: ROIWTEBVYRJZEG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 320.35, ALogP 3.97, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
InChIKey: BQWUBCRDJPIJAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.34, ALogP 4.11, HBA 5, HBD 3, PSA 87.14, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
InChIKey: HBJUFAHIACMPFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 324.31, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2cccc(O)c2)ncc1F
InChIKey: UMIUXVPQKJLPJE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.31, ALogP 3.51, HBA 6, HBD 4, PSA 107.37, QED 0.56
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: QHPKKGUGRGRSGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition at ERK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.34, ALogP 2.77, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
InChIKey: YJGQAUOQIDQXIT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.43, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
InChIKey: ZNJDUQHDGFWNKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 328.46, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.9